Home Molecular dynamics application of cocrystal energetic materials: A review
Article Open Access

Molecular dynamics application of cocrystal energetic materials: A review

Published/Copyright: June 13, 2022
Download Article (PDF)
Become an author with De Gruyter Brill
Submit Manuscript Author Information
Nanotechnology Reviews
From the journal Nanotechnology Reviews Volume 11 Issue 1

Abstract

Cocrystallization is an important method to obtain high-energy and low-sensitivity explosives. Therefore, the synthesis, structures, and properties of cocrystal energetic materials have become a highly active research topic. Studying the physical and chemical properties of cocrystal energetic materials by molecular dynamics is of great significance for the in-depth understanding and design/synthesis of new cocrystal energetic materials. This review introduces the method of molecular dynamics, the cocrystal energetic materials synthesized successfully to date, and the application of molecular dynamics to cocrystal energetic materials. The existing problems and future development directions are discussed. We hope that this review will encourage researchers interested in the field to design and synthesize high-energy and low-sensitive energetic materials with practical application value.

Keywords: cocrystal; energetic materials; molecular dynamics

1 Introduction

Energetic materials such as explosives, gunpowder, and propellants play an important role in the military field. Energy and sensitivity are important parameters for evaluating energetic materials, but they are often mutually inclusive [1]. Generally, higher energy comes with higher sensitivity and thus, poorer safety. Therefore, energetic materials with high energy and low sensitivity are highly desired [2].

Cocrystallization [3] combines different energetic molecules into a lattice. The interactions between molecules are hydrogen bonding [4], π–π stacking [5], van der Waals forces, and other non-covalent interactions (such as halogen bonding), etc. Due to the addition of molecules, the oxygen balance, detonation performance, and safety of the explosives are improved [6]. Therefore, the design, synthesis, and application of cocrystal energetic materials have become a highly active research topic in the field of energetic materials [7].

In general, X-ray diffraction single-crystal data are difficult to obtain for cocrystal explosives. The formation of cocrystal explosives can only be confirmed by infrared spectroscopy, X-ray powder diffraction, differential scanning calorimetry, and so on. It is necessary to combine molecular dynamics simulations with practical experiments to study the formation of high-energy cocrystal materials. Regarding an atom as a mass point, the molecular dynamics calculates the positions and velocities of atoms at different times by Newton’s laws of motion. It provides detailed information on the mechanical properties [8], gas fluid mechanics [9], molecular structure changes, and chemical reactions [10] from a microscopic point of view. Therefore, it plays an important role in the field of energetic materials.

In this review, the method of molecular dynamics is introduced, synthesized cocrystal energetic materials are collected, and current research into the molecular dynamics of cocrystal energetic materials is summarized. Thus, our review provides important information on the development status and future trends in this field.

2 Molecular dynamics

In 1957, Alder and Wainwright of the Lawrence Livermore laboratory in the United States used the classical Newton’s law of mechanics to study the interaction between hard sphere atoms and proposed the molecular dynamics method for the first time [11]. They simulated and calculated the equation of state of hard spheres of 32 molecules and 108 molecules, respectively, with periodic boundary conditions, and the results showed good agreement. Due to the large errors in the calculation of migration coefficients of non-equilibrium materials, Lees and Edwards [12] proposed a periodic boundary condition to study the conductivity under strong shear to establish the early non-equilibrium molecular dynamics (NEMD). These two belong to classical molecular dynamics, that is, the interaction between particles is described by potential function. Obviously, the description of the interaction between atoms directly determines the quality of the calculation results in molecular dynamics. Therefore, many potential functions and force fields have been developed in recent years, such as CHARMM, COMPASS, and ReaxFF reactive force fields [13,14], etc. However, the determination of the potential function and its parameters describing the interaction between atoms is very complex.

In order to avoid the complicated work of describing the interatomic forces, the first principle molecular dynamics was developed. Car and Parrinello proposed a method to unify molecular dynamics and density functional theory (DFT), referred to as CPMD [15]. It optimizes the wave function only in the first-time step, and is applicable to systems with small energy transfer between atomic and electronic subsystems. However, for metal systems, the transfer of energy is difficult to control. Kresse and Hafner raised ab initio molecular dynamics (AIMD) for liquid metals, which calculate the electronic ground state and Hellmann–Feynman forces in the local-density approximation at each molecular-dynamics step [16]. Subsequently, density functional tight bound molecular dynamics (DFTB‒MD) and self-consistent charge density functional tight bound molecular dynamics (SCC‒DFTB‒MD) were developed. The DFTB used in these methods is a semi empirical tight binding method, which has high computational efficiency than the ordinary DFT method. In short, the results of first principle molecular dynamics calculation are more accurate than those of classical molecular dynamics. Nevertheless, due to the huge calculation burden, only small-scale molecular systems can be calculated at present.

Currently, molecular dynamics is an important method for studying the structure and properties of molecular systems, which is widely used in carbon nanotubes [17], solar cells [18], energetic material [19], biomedicine [20], and so on.

3 Cocrystal explosives

3.1 Synthetic methods

Cocrystal explosives have been synthesized in a variety of ways, including the solvent evaporation, spray drying, vacuum freeze-drying, ball milling, electron spray deposition, self-assembly, and so on. Liu et al. [21] prepared hexanitrohexaazaisowurzane (CL-20)/DNDAP cocrystals by slow evaporation and spray drying methods. Nano-CL-20/1,3,5,7-tetrachitro-1,3,5,7-tetrachitroheterocyclic octane (HMX) and CL-20/2,4-DNI cocrystals were prepared also by spray drying method [22,23]. Gao et al. [24] applied vacuum freeze-drying method to prepare nano-CL-20/NQ Cocrystal. Qiu et al. [25] synthesized nanoscale CL-20/HMX high explosive cocrystal by bead milling. Nano-CL-20/2,4,6-trinitrotoluene (TNT) cocrystal explosives were obtained by mechanical ball milling with 0.38 mm grinding beads [26]. The electron spray deposition was applied to prepare a series of nanosized CL-20-based energetic cocrystals [27]. Liu et al. [28] prepared CL-20/DNDAP cocrystals via an efficient self-assembly in slightly soluble-medium. By the same method, CL-20 and HMX nanocrystals were also obtained [29]. In addition, there are some improved new methods. For example, when prepared pure CL-20/HMX crystal, solvent evaporated from a saturated solution of the stoichiometric mixture in the presence of a high boiling anti-solvent [30]. Li et al. [31] developed a microchannel-confined crystallization strategy, by which CL-20/HMX cocrystal with desired shape and size was prepared.

3.2 Species

The first cocrystal explosive, CL-20/TNT, was synthesized with a molar ratio of 1:1 (as shown in Figure 1a) by Bolton and Matzger in 2011 [32]. It has been proved by experiments that an approximate doubling of the impact stability is achieved than that of CL-20, which indicates the successful application of cocrystal technology in the field of energetic materials. In 2012, they synthesized CL-20/HMX cocrystals (as shown in Figure 1b) with a molar ratio of 2:1, which exhibit greater power than HMX and maintain the same impact safety as HMX [33].

Figure 1 Prismatic habits of cocrystals: (a) CL-20/TNT with a molar ratio of 1:1 [32]; (b) CL-20/HMX with a molar ratio of 2:1 [33].
Figure 1

Prismatic habits of cocrystals: (a) CL-20/TNT with a molar ratio of 1:1 [32]; (b) CL-20/HMX with a molar ratio of 2:1 [33].

Currently, a large number of cocrystal explosives have been prepared successfully. Table 1 summarizes the cocrystal energetic materials successfully prepared in recent years. From Table 1, not only ordinary energetic material molecules (such as TNT, HMX, PETN, NTO, CL-20 etc.) but also energetic ionic salts, solvents, and insensitive components were combined with explosive molecules to form cocrystals. For example, CL-20/1-AMTN cocrystals are prepared by composing CL-20 and an energetic ionic salt [34]. TNT/aniline is a cocrystal solvate [35]. CL-20/polyvinyl acetate (PVAc) or PVB are composited CL-20 with insensitive agents [36]. In addition, there are a series of cocrystals based on BTO [37], BTN [38], DADP [39], and DNBT [40], and even some new substances, such as 4H,8H-difurazano[3,4-b:3′,4′-e] pyrazine/hydroxylamine [41] and (DDTO + PCL−)/DDTO [42].

Table 1

Cocrystal energetic materials successfully prepared in recent years

Cocrystals Molar ratio Authors and references Year Cocrystals Molar ratio Authors and references Year
TNT/TNB 1:1 Ma et al. [43] 2017 CL-20/FOX-7 2:1 Ghosh et al. [55] 2020
TNB/TNCB 1:1 Tan et al. [44] 2021 CL-20/NM 1:2 Zhang et al. [56] 2021
HMX/PNO 1:1 Lin et al. [45] 2017 CL-20/TATB 3:1 Xu et al. [57] 2015
HMX/BTNEN 2:1 Zohari et al. [46] 2021 CL-20/DNP 2:1 Goncharov et al. [58] 2015
HMX/ANPyO 4:1/8:1 Xue et al. [47] 2021 CL-20/DNG 1:1
PETN/TKX-50 1:1 Xiao et al. [48] 2019 CL-20/MDNT 1:1 Stephen et al. [59] 2016
NTO/TZTN 1:1 Wu et al. [49] 2015 CL-20/TKX-50 1:1 Xiao et al. [48] 2019
DNAN/NA 1:1 Sun et al. [50] 2019 CL-20/DNT 1:2 Liu et al. [60] 2016
DNAN/DNB 1:1 CL-20/DNT 1:1 Liu et al. [61] 2018
FTDO/BTF 3:1 Zelenov et al. [51] 2020 CL-20/1,4-DNI 2:1 Tan et al.[62] 2019
CTA/BTF 2:1 Foroughi et al. [52] 2020 CL-20/2,4-DNI 1:1 Liu et al. [23] 2019
DAF/ADNP 1:1 Bennion et al. [53] 2017 CL-20/DNDAP 2:1 Liu et al. [21] 2018
BTO/ATZ 1:2 Zhang et al. [54] 2016 CL-20/MTNP 1:1 Ma et al. [63] 2017
BTO-based — Tao et al. [37] 2018 CL-20/MDNI 1:1 Yang et al. [64] 2018
BTN-based — Ma et al. [38] 2019 CL-20/4,5-MDNI 1:1
DADP-based — Landenberger et al. [39] 2015 CL-20/MMI 1:2/1:4 Liu et al. [65] 2019
DNBT-based — Bennion et al. [40] 2015 CL-20/TFAZ 1:1 Liu et al. [66] 2019
4H,8H-difurazano[3,4-b:3′,4′-e]pyrazine/hydroxylamine 1:2 Nyder et al. [41] 2021 CL-20/benzaldehyde 1:2 Bao et al. [67] 2020
TNT/Aniline 1:1 Fondren et al. [35] 2020 CL-20/PVAc or PVB 3:1/2:1/1:1/1:2/1:3 Li et al. [36] 2022
(DDTO + PCL−)/DDTO 1:1 Feng et al. [42] 2022 CL-20/1-AMTN 1:1 Zhang et al. [34] 2018

CL-20 is a relatively new explosive with high energy density. Due to its high sensitivity, its practical application is limited. Therefore, it is not difficult to see from Table 1 that the synthesis of CL-20 cocrystal explosives has become a current research hotspot. Fortunately, the experimental tests of most CL-20 cocrystal samples showed that its sensitivity is significantly lower than that of CL-20 explosives.

4 Application of molecular dynamics

4.1 Design and synthesis of cocrystals

4.1.1 Electric field intensity prediction

In the experiment, applied electric field is used in the desolvation of cocrystal to avoid the danger caused by heating. Wang and Zhu [68] simulated the polarization and electric-field-assisted desensitization of CL-20/DMF solvent Cocrystal by molecular dynamics, and verified that the electric-field-assisted desolvation of the CL-20/DMF cocrystal is more favorable in the electric field strength range of 0.2 −0.4 V/Å.

4.1.2 Temperature determination

Temperature has a great influence on the quality of cocrystal energetic materials. Molecular dynamics was used to simulate the crystal growth process to predict the suitable temperature for the synthesis experiment. Han et al. [69] studied the CL-20/HMX-isopropanol (IPA) interface modeling at different temperatures by molecular dynamics simulations, and indicated that IPA molecules are more likely to aggregate on cocrystal surfaces at lower temperatures. With the increase in temperature, the strength of hydrogen bond interaction between cocrystal and solvent gradually increases. The hydrogen bond strength of (100) and (011) interface models is the highest at 335 K. Molecular dynamics results of Zhu et al. showed that the temperature of CL-20/MTNP cocrystal synthesis should be lower than 313 K, in order to avoid ethanol solvent from attaching to the cocrystal surface [70]. For the formation of DNP/CL-20 cocrystal, considering the influence of methanol and ethanol solvent, the temperature should be controlled at 308 K [71].

4.1.3 Solvent selection

Solvent plays a key role in the preparation of cocrystal energetic materials. The optimal solvent for the synthesis can be predicted by molecular dynamics. Liu et al. [72] carried out molecular dynamics simulations of the cocrystal formation process in different solvents. Compared with ethyl acetate and acetone, NTO/TZTN cocrystal is easier to be prepared with methanol as solvent. However, for CL-20/HMX cocrystal, the mixed solvent dimethyl sulfoxide(DMSO)/acetonitrile(ACN) is preferred to grow and is more stable [73]. Zhang et al. [74] simulated and analyzed the interaction between a CL-20/HMX cocrystal surface and DMSO/ACN co-solvent by establishing a CL-20/HMX solvent interface model, showing that CL-20/HMX cocrystals tend to form when the solvent molar ratio of DMSO to ACN is 1:3. Wu et al. [75] studied the effects of six solvents on the formation and morphology of CL-20/TNT cocrystal explosive. The results show that CL-20/TNT is easier to form cocrystal in medium polar solvents ethanol and acetonitrile. Sha et al. [76] explored the effects of the water layer on the CL-20/TNT cocrystal surfaces, and suggested that the (002) face was identified as the least affected by water erosion.

4.1.4 Compositional proportion

The molar ratio of components directly determines the formation of cocrystals. It is predicted by molecular dynamics and guides the feeding ratio of synthetic experiments. Hang et al. [77] studied CL-20/TNAD cocrystal with different component ratios, indicating that the component ratio of 1:1 is more stable and insensitive. According to the results of Wu et al. [78], CL-20/MDNI cocrystals may have better mechanical properties and stability when the molar ratio is 3:2. A molecular dynamics study by Ding et al. [79] showed that CL-20 and nitroguanidine (NQ) at a molar ratio of 1:1 present a large binding energy and good mechanical properties (as shown in Figure 2 and Table 2). Therefore, CL-20 and NQ form a stable cocrystal structure with a molar ratio of 1:1. Han et al. [80] predicted that HMX/MDNI cocrystals form more easily at a molar ratio of 1:1. The molecular dynamics calculation results of Song et al. [81] and Feng et al. [82] show that various Cocrystals with different molecular ratios formed by CL-20, HMX, FOX-7, TATB, NTO, and DMF are most stable at low molar ratios, such as 2:1, 1:1, 1:2, and 1:3. Xie et al. [83] calculated binding energy and mechanical properties and found that HMX/2-picoline n-oxide cocrystal was easier to form at molar ratios of 1:1, 2:1, and 3:1. The results of Wei et al. [84] show that HMX/FOX-7 cocrystal formed at 1:1 molar ratio has good mechanical properties. Li et al. [85] calculated the binding energy between five growth planes and another random plane of HMX in 1,3,5,7-tetranitro-1,3,5,7-tetraazacyclooctane/nitroguanidine (HMX/NQ) cocrystals with different molecular molar ratios, indicating that HMX and NQ mainly form cocrystals with a molar ratio of 1:1 on the (020) and (100) crystal planes. Shi et al. [86] reported that HMX/RDX cocrystals with a molar ratio of 1:1 have good thermal stability and mechanical properties. Hang et al. found that CL-20/HMX [87], CL-20/FOX-7 [88], and CL-20/RDX [89] with a molar ratio of 1:1 have higher binding energies and better mechanical properties. They also reported that when the molar ratio is 2:1, 1:1, or 1:2, CL-20/NTO cocrystals form more easily [90], and when the molar ratio of CL-20/TNT/HMX cocrystals is 3:1:2 or 3:1:3, the binding energy is higher and the stability is better [91].

Figure 2 Change rules of binding energy at different faces and ratios [79].
Figure 2

Change rules of binding energy at different faces and ratios [79].

Table 2

Mechanical properties of CL-20/NQ cocrystal models with different molecular ratioa [79]

Complex 5:1 2:1 5:4 1:1 5:7
C 11 17.118 9.404 10.915 11.268 6.924
C 12 5.200 4.885 3.502 5.547 3.925
C 13 6.270 4.049 3.101 5.409 3.475
C 14 –0.509 –0.468 –0.311 0.530 0.311
C 15 –0.911 –0.423 –0.349 –0.121 –0.626
C 16 –0.127 0.160 –0.249 –0.023 –0.193
C 22 8.764 7.914 10.319 10.688 8.220
C 23 3.587 3.475 4.143 4.440 4.156
C 24 –1.179 0.015 0.395 0.020 0.233
C 25 0.110 –0.122 0.217 –0.279 –0.219
C 26 –0.531 –0.228 0.537 0.537 0.081
C 33 15.654 8.972 8.347 10.306 7.088
C 34 –0.096 0.012 –0.112 0.221 –0.323
C 35 3.665 0.628 –0.189 0.188 0.587
C 36 –0.463 0.099 –0.013 –0.318 –0.024
C44 2.263 2.964 1.088 2.217 2.845
C 45 0.327 –0.095 0.115 0.158 0.340
C 46 –0.910 –0.227 0.252 –0.102 0.451
C 55 3.874 2.384 2.347 1.628 2.817
C 56 –0.190 –0.320 –0.516 0.352 –0.231
C 66 5.222 3.486 3.390 3.424 1.231
Bulk modulus (K) 7.227 5.641 5.824 4.966 4.998
Shear modulus (G) 3.386 2.586 2.290 1.754 1.894
C 12–C 44 2.937 1.921 2.414 3.330 1.080
Poisson’s ratio (γ) 0.298 0.301 0.326 0.342 0.332
Tensile modulus (E) 8.803 6.730 6.073 4.708 5.046
K/G 2.135 2.181 2.543 2.831 2.639

[a] All values are in GPa.

In conclusion, the optimal experiment conditions required for synthesis of cocrystals are simulated and predicted by molecular dynamics. It reduces the experimental cost and improves the efficiency, which is of great significance to the design and synthesis of cocrystal explosives.

4.2 Structures and properties of cocrystals

4.2.1 Structures and formation mechanism

The structure of a material determines its mechanical properties and is closely related to its application [92,93]. As a relatively new type of energetic material, the structures and formation mechanism of cocrystal explosives have become active research topics. Li et al. [94] established six interface structures between HMX and LLM–105, and researched the interaction energies (−E int), radial distribution function (RDF), and mechanical properties by isothermal and isobaric molecular dynamics. It signified that the (1 1 –1)/(1 1 0) interface governed by the O···H hydrogen bond and strong van der Waals forces exhibits excellent ductility and fracture strength. Duan et al. [95] discussed molecular structure and intermolecular interaction of CL-20/DNDAP, CL-20/DNT, and CL-20/MDNT cocrystals, and showed that the structure of cocrystal is determined by non-covalent bond interaction. Zhang et al. [96] indicated that the interaction between H···O and C···O is the main driving force of the formation, and O···O contributes to the stability for CL-20/TNT cocrystal. Shi et al. [97] researched the terahertz (THz) absorption spectra of CL-20/TNT cocrystal and found the presence of C–H···O hydrogen-bonding stretching and bending vibrations. Besides, they concluded that the CL-20 in cocrystal is the same as that in the β-polymorph, other than the initial conformation of ε-CL-20. Xiong et al. [98] showed the presence of hydrogen bonds and van der Waals interactions in the TKX-50/RDX cocrystals. Here the hydrogen bonding is mainly between the H atoms of TKX-50 and the O or N atoms of RDX (as shown in Figure 3). Subsequently, they studied TKX-50/HMX cocrystals, and found that the structure of TKX-50 substituted by HMX is more stable on the plane of slow crystal growth of TKX-50/HMX cocrystals [99]. Furthermore, the molecular dynamics results of Shi et al. showed that the binding energies of RDX/HMX [100] and CL-20/1-AMTN [101] decrease with increase in the temperature and that the two cocrystals have good stability.

Figure 3 Explanation of hydrogen bonds in TKX-50/RDX cocrystal. (a) Molecular structure of TKX-50. (b) Molecular structure of RDX. (c–e) RDF spectra of different types. H, O, N atoms of TKX-50 were recorded as H(1-1), H(1-2), O(1-1), O(1-2), N(1-1), and N(1-2); H, O, N atoms of RDX were recorded as H(2), O(2), N(2-1), and N(2-2) [98].
Figure 3

Explanation of hydrogen bonds in TKX-50/RDX cocrystal. (a) Molecular structure of TKX-50. (b) Molecular structure of RDX. (c–e) RDF spectra of different types. H, O, N atoms of TKX-50 were recorded as H(1-1), H(1-2), O(1-1), O(1-2), N(1-1), and N(1-2); H, O, N atoms of RDX were recorded as H(2), O(2), N(2-1), and N(2-2) [98].

4.2.2 Mechanical properties

The mechanical properties of energetic materials are not only important parameters to ensure the performance of weapons, but also related to the safety of weapons. The mechanical properties obtained by molecular dynamics simulations are encouraging research. The molecular dynamics results of Hang et al. [102] showed that adding TNT into CL-20 improves the mechanical properties of CL-20 effectively. According to the molecular dynamics simulation results of Li et al. [103], the 2:1 ratio of LLM-105/HMX cocrystal has the highest binding energy, highest cohesive energy density (CED), shortest maximum N–NO2 bond length (L max), and greatest ductility. Duan et al. [104] concluded that the rigidity and stiffness of the CL-20/DNDAP cocrystal and composite decrease compared to that of CL-20, while the ductility and elasticity are better than that of the two pure components [105].

There are often internal defects such as vacancies, twins, and dislocations during the crystallization process, and bubbles, impurities, holes, and density discontinuities in the process of press-fitting and casting lead to changes in the physical properties. For CL-20/TNT cocrystals, doping defects improve the mechanical properties but have an adverse impact on its sensitivity and stability [106].

In practical application, the mechanical properties of energetic materials are mainly adjusted by adding polymer binder. Molecular dynamics studies indicated that the stability of polymer-bonded explosives (PBXs) was related to its CED, and the mechanical properties of poly-(phthalazinone ether ketones)/ε-CL-20 cocrystal are obviously better than ε-CL-20 [107]. According to the simulation results of Wang and Xiao, the stiffness of the ε-CL-20/HMX cocrystal-based PBXs with HTPB is weaker and its ductility is better than those of the cocrystal [108]. Cao et al. [109] showed that adding a small amount of polymer adhesive reduces the modulus of CL-20/TNT cocrystals, while among the four polymers, fluororubber (F2311), fluororesin (F2314), PVAc, and polystyrene (PS), only F2311 and F2314 increase ductility. For CL-20/DNB cocrystals, among the six fluoropolymers, CL-20/DNB/F2311 has the best mechanical properties, the highest intermolecular interaction energy, the best compatibility, and highest stability [110]. Zhang et al. [111] believed that hydrogen bond interactions play a major role between PEG and CL-20/DNB cocrystal, and CL-20/DNB cocrystal-based PBXs with PEG have buffer action for external stimuli. Li et al. [112] found that with the increase in F2311 content, the rigidity of CL-20/TNT-based PBXs decreased, and the toughness improved.

4.3 Sensitivity and decomposition mechanism of cocrystals

Sensitivity is an important index to measure the stability of explosives. It is related to the intermolecular forces. Sha and Zhang [113] simulated the process of water molecules adsorbed onto the surface of CL-20/TNT cocrystals, indicating that hydrogen bonds are formed between water molecules in the air and molecules in CL-20/TNT cocrystals, resulting in a reduction in energy required for N–N bond fracture. In this scenario, the sensitivity of the CL-20/TNT cocrystals is improved but the safety is reduced. To research the shock sensitivity of CL-20 cocrystals, Zhang et al. found that the coupling of heat and pressure drives the shock reaction, and the vibration spectrum, specific heat capacity, and the strength of the triggering bond are the determinants of the shock sensitivity. In addition, intermolecular hydrogen bonding effectively buffered the heat of the system, resulting in delayed decomposition reaction and reduced shock sensitivity [114].

The decomposition mechanism of cocrystal provides more microscopic information for understanding initiation mechanism and sensitivity. The thermal decomposition of HMX/DMF and HMX/DNDAP cocrystals represents that the reactivity of HMX molecules with DNDAP is higher at low temperatures, but higher with DMF at high temperature [115]. For CL-20/HMX cocrystals, the C–N bonds of CL-20 molecules in cocrystals are cleaved at lower temperatures under a strong constant field. While for an oscillating field, the thermal effect is strong, but the effect on sensitivity is weak [116]. Under the shock, for CL-20/TNT cocrystal, the polymerization reaction is more likely to occur to form larger clusters, which is not conducive to decomposition [117].

Numerous studies have been performed to investigate why the sensitivity of CL-20-based cocrystals is lower than that of single crystal by analyzing the chemical reaction mechanism of cocrystals and single crystal components using molecular dynamics. Based on the ReaxFF reactive force field, Guo et al. found that the decrease in CL-20/TNT cocrystal sensitivity is related to the carbon-rich clusters generated during thermal decomposition of TNT [118] (as shown in Figure 4) and that molecular steric hindrance is the main source of sensitivity anisotropy [119] (as shown in Figure 5). Ren et al. [120] showed that the interaction between TNT and intermediate products significantly delays further exothermic chain reaction during the thermal decomposition of CL-20/TNT cocrystals. In addition, the slow decomposition of CL-20/HMX and CL-20/TNT cocrystals is related to the change in decomposition kinetics for CL-20, especially the fracture of N–NO2 bonds and the decomposition of the molecular skeleton [121]. Furthermore, Zhang et al. [122] reported that the initial decomposition step for CL-20/TNT cocrystals under impact is the same as that for its component single crystal. Since the decomposition rate of CL-20 is higher than that of TNT, the heat released by CL-20 decomposition accelerates the decomposition of TNT, thus reducing its own decomposition rate. Xue et al. [123] proposed that the improvement in the stability of CL-20/HMX cocrystals is due to the increased stability of CL-20 and HMX molecules and their enhanced intermolecular interaction. In summary, the sensitivity decrease in cocrystal may be related to many factors, such as the types of molecules and the external stimulations. For example, the shock wave acting on explosives causes not only high temperature and high pressure [124], but also a directional mechanical stress loading [125,126]. The reason for the sensitivity reduction in cocrystal may be more complex than that under the heat. As a consequence, the decrease in sensitivity of cocrystals compared with that of single crystal is not yet fully understood and requires further study.

Figure 4 Time evolution of three types of carbon cluster for cocrystal and CL-20. Larger and more carbon aggregates, which slow energy release in chemical reactions, were observed in the cocrystal system [118].
Figure 4

Time evolution of three types of carbon cluster for cocrystal and CL-20. Larger and more carbon aggregates, which slow energy release in chemical reactions, were observed in the cocrystal system [118].

Figure 5 Unit cells of the cocrystal TNT/CL-20 (left), CL-20 crystal (upper right), and TNT crystal (lower right) including schematic illustrations of molecule contacts during shear deformation [119].
Figure 5

Unit cells of the cocrystal TNT/CL-20 (left), CL-20 crystal (upper right), and TNT crystal (lower right) including schematic illustrations of molecule contacts during shear deformation [119].

5 Conclusion and future directions

5.1 Conclusion

Molecular dynamics based on quantum chemical calculations can reveal the interactions between atoms through the Schrödinger equation or by density functional theory directly. The results are very accurate, but a huge amount of calculation is required, meaning that such methods can only be used to study systems with a limited number of molecules. In classical molecular dynamics, a potential function with empirical parameters is used to calculate the interaction between atoms, improving the calculation efficiency greatly. Therefore, systems with millions of atoms can be considered. However, the applicability of the force field parameters to the research object must be pre-verified.

Molecular dynamics is used widely in research on cocrystal explosives. The material models can refer to perfect, defected, and PBX explosives. External stimuli such as high temperature, shock, and electric field can be considered. Research in the field is currently focused on design and synthesis, structure and properties, the reaction mechanism of decomposition, and sensitivity reduction.

Overall, molecular dynamics simulation results provide detailed micro-level information for in-depth understanding of the structure and properties of cocrystal energetic materials. Accordingly, this review introduces the application of molecular dynamics to cocrystal energetic materials, and the purpose is to encourage researchers interested in the field to design and synthesize high-energy and low-sensitivity energetic materials with practical application value.

5.2 Existing problems

Although many studies on the structure, properties, and chemical reactions of cocrystal energetic materials have been performed, there are still many problems to be solved. For example, there are very few cocrystal energetic materials that can be used in practice. Furthermore, the essence of the stable existence of cocrystals and the essential reason for the relative reduction in cocrystal sensitivity need to be studied further. In addition, potential functions are the key of molecular dynamics. Thus, developing potential functions suitable for more complex models and general force fields suitable for various systems is an urgent requirement.

5.3 Future development directions

The preparation and synthesis of new high-energy and low-sensitivity cocrystal energetic materials with practical application value are research undertakings with great development potential. The formation mechanisms, initiation mechanisms, and sensitivity-reduction mechanisms of cocrystal energetic materials are also topics worthy of in-depth analysis and discussion in the future. In addition, the application of molecular dynamics to cocrystal energetic materials and the establishment of more complex models and general force fields are also likely directions of future research.

  1. Funding information: This work was supported by the S&T Program of Hebei (Grant No. B2020408007), the Self-finance Program of Science and Technology Bureau of Langfang City, China (Grant No. 2020011007), the Science and Technology Project of Hebei Education Department (Grant No. ZD2021090), and the Fundamental Research Funds for the Universities in Hebei Province (Grant No. JYT202101).

  2. Author contributions: All authors have accepted responsibility for the entire content of this manuscript and approved its submission.

  3. Conflict of interest: The authors state no conflict of interest.

References

[1] Zhang C, Jiao F, Li H. Crystal engineering for creating low sensitivity and highly energetic materials. Cryst Growth Des. 2018;18:5713–26.10.1021/acs.cgd.8b00929Search in Google Scholar

[2] van der Heijden AEDM. Developments and challenges in the manufacturing, characterization and scale-up of energetic nanomaterials – A review. Chem Eng J. 2018;350:939–48.10.1016/j.cej.2018.06.051Search in Google Scholar

[3] Bond AD. What is a cocrystal? Crystengcomm. 2007;9(9):833–4.10.1039/b708112jSearch in Google Scholar

[4] Bu R, Xiong Y, Wei X, Li H, Zhang C. Hydrogen bonding in CHON−containing energetic crystals: a review. Cryst Growth Des. 2019;19:5981–97.10.1021/acs.cgd.9b00853Search in Google Scholar

[5] Bu R, Xiong Y, Zhang C. pi-pi Stacking contributing to the low or reduced impact sensitivity of energetic materials. Cryst Growth Des. 2020;20(5):2824–41.10.1021/acs.cgd.0c00367Search in Google Scholar

[6] Bennion JC, Matzger AJ. Development and evolution of energetic cocrystals. Acc Chem Res. 2021;54:1699–710.10.1021/acs.accounts.0c00830Search in Google Scholar PubMed

[7] Gamekkanda JC, Sinha AS, Aakeroy CB. Cocrystals and salts of tetrazole-based energetic materials. Cryst Growth Des. 2020;20(4):2432–39.10.1021/acs.cgd.9b01620Search in Google Scholar

[8] Zhou A, Wei H, Liu T, Zou D, Li Y, Qin R. Interfacial technology for enhancement in steel fiber reinforced cementitious composite from nano to macroscale. Nanotechnol Rev. 2021;10(1):636–52.10.1515/ntrev-2021-0037Search in Google Scholar

[9] Wang X, Dong X, Xiao J, Zhang YY, Xu J, Liu S, et al. Quantum effects of gas flow in nanochannels. Nanotechnol Rev. 2021;10(1):254–63.10.1515/ntrev-2021-0022Search in Google Scholar

[10] Wang F, Chen L, Geng D, Lu J, Wu J. Effect of density on the thermal decomposition mechanism of ε−CL-20: a reaxFF reactive molecular dynamics simulation study. Phys Chem Chem Phys. 2018;20:22600–9.10.1039/C8CP03010CSearch in Google Scholar PubMed

[11] Alder BJ, Wainwright TE. Phase transition for a hard sphere system. J Chem Phys. 1957;27(5):1208–9.10.1063/1.1743957Search in Google Scholar

[12] Lees AW, Edwards SF. The computer study of transport processes under extreme conditions. J Phys C Solid State Phys. 1972;5(15):1921–9.10.1088/0022-3719/5/15/006Search in Google Scholar

[13] van Duin ACT, Dasgupta S, Lorant F, Goddard WA, III. ReaxFF:  a reactive force field for hydrocarbons. J Phys Chem A. 2001;105(41):9396–409.10.1021/jp004368uSearch in Google Scholar

[14] Liu L, Liu Y, Zybin SV, Sun H, Goddard WA, III. ReaxFF-lg: correction of the ReaxFF reactive force field for London dispersion, with applications to the equations of state for energetic materials. J Phys Chem A. 2011;115(40):11016–22.10.1021/jp201599tSearch in Google Scholar

[15] Car R, Parrinello M. Unified approach for molecular dynamics and density-functional theory. Phys Rev Lett. 1985;55(22):2471–4.10.1103/PhysRevLett.55.2471Search in Google Scholar

[16] Kresse G, Hafner J. Ab initio molecular dynamics for liquid metals. Phys Rev B. 1993;47(1):558–61.10.1016/0022-3093(95)00355-XSearch in Google Scholar

[17] Chwał M, Muc A. FEM micromechanical modeling of nanocomposites with carbon nanotubes. Rev Adv Mater Sci. 2021;60(1):342–51.10.1515/rams-2021-0027Search in Google Scholar

[18] Li B, Wu S, Gao X. Theoretical calculation of a TiO2−based photocatalyst in the field of water splitting: a review. Nanotechnol Rev. 2020;9:1080–103.10.1515/ntrev-2020-0085Search in Google Scholar

[19] Wang F, Chen L, Geng D, Wu J, Lu J, Wang C. Thermal decomposition mechanism of CL-20 at different temperatures by reaxFF reactive molecular dynamics simulations. J Phys Chem A. 2018;122:3971–9.10.1021/acs.jpca.8b01256Search in Google Scholar PubMed

[20] Jian W, Hui D, Lau D. Nanoengineering in biomedicine: current development and future perspectives. Nanotechnol Rev. 2020;9:700–15.10.1515/ntrev-2020-0053Search in Google Scholar

[21] Liu N, Duan B, Lu X, Mo H, Xu M, Zhang Q, et al. Preparation of CL-20/DNDAP cocrystals by a rapid and continuous spray drying method: an alternative to cocrystal formation. Cryst Eng Comm. 2018;20:2060–7.10.1039/C8CE00006ASearch in Google Scholar

[22] An C, Li H, Ye B, Wang J. Nano-CL-20/HMX cocrystal explosive for significantly reduced mechanical sensitivity. J Nanomater. 2017;2017:3791320–7.10.1155/2017/3791320Search in Google Scholar

[23] Liu J, Yan Z, Chi D, Yang L. Synthesis of the microspheric cocrystal CL-20/2,4-DNI with high energy and low sensitivity by a spray-drying process. N J Chem. 2019;43(44):17390–4.10.1039/C9NJ04731JSearch in Google Scholar

[24] Gao H, Du P, Ke X, Liu J, Hao G, Chen T, et al. A novel method to prepare nano-sized CL-20/NQ cocrystal: vacuum freeze drying. Propell Explos Pyrot. 2017;42:889–95.10.1002/prep.201700006Search in Google Scholar

[25] Qiu H, Patel RB, Damavarapu RS, Stepanov V. Nanoscale 2CL-20.HMX high explosive cocrystal synthesized by bead milling. Cryst Eng Comm. 2015;17(22):4080–3.10.1039/C5CE00489FSearch in Google Scholar

[26] Hu Y, Yuan S, Li X, Liu M, Sun F, Yang Y, et al. Preparation and characterization of nano-CL-20/TNT cocrystal explosives by mechanical ball-milling method. ACS Omega. 2020;5:17761–6.10.1021/acsomega.0c02426Search in Google Scholar PubMed PubMed Central

[27] Huang C, Xu J, Tian X, Liu J, Pan L, Yang Z, et al. High-yielding and continuous fabrication of nanosized CL-20-based energetic cocrystals via electrospraying deposition. Cryst Growth Des. 2018;18:2121–8.10.1021/acs.cgd.7b01568Search in Google Scholar

[28] Liu N, Duan B, Lu X, Mo H, Bi F, Wang B, et al. Rapid and high-yielding formation of CL-20/DNDAP cocrystals via self-assembly in slightly soluble-medium with improved sensitivity and thermal stability. Propell Explos Pyrot. 2019;44:1242–53.10.1002/prep.201900053Search in Google Scholar

[29] Zhang M, Tan Y, Zhao X, Zhang J, Huang S, Zhai Z, et al. Seeking a novel energetic cocrystal strategy through the interfacial self-assembly of CL-20 and HMX nanocrystals. Cryst Eng Comm. 2020;22:61–7.10.1039/C9CE01447KSearch in Google Scholar

[30] Ghosh M, Sikder AK, Banerjee S, Gonnade RG. Studies on CL-20/HMX (2:1) cocrystal: a new preparation method and structural and thermokinetic analysis. Cryst Growth Des. 2018;18(7):3781–93.10.1021/acs.cgd.8b00015Search in Google Scholar

[31] Li L, Ling H, Tao J, Pei C, Duan X. Microchannel-confined crystallization: shape-controlled continuous preparation of a high-quality CL-20/HMX cocrystal. Cryst Eng Comm. 2022;24(8):1523–8.10.1039/D1CE01524ASearch in Google Scholar

[32] Bolton O, Matzger AJ. Improved stability and smart-material functionality realized in an energetic cocrystal. Angew Chem Int Ed. 2011;50:8960–3.10.1002/anie.201104164Search in Google Scholar PubMed

[33] Bolton O, Simke LR, Pagoria PF, Matzger AJ. High power explosive with good sensitivity: a 2:1 cocrystal of CL-20:HMX. Cryst Growth Des. 2012;12(9):4311–4.10.1021/cg3010882Search in Google Scholar

[34] Zhang X, Chen S, Wu Y, Jin S, Wang X, Wang Y, et al. A novel cocrystal composed of CL-20 and energetic ionic salt. Chem Commun. 2018;54(94):13268–70.10.1039/C8CC06540CSearch in Google Scholar PubMed

[35] Fondren N, Fondren Z, Unruh D, Maiti A, Cozzolino A, Lee Y, et al. Study of physicochemical and explosive properties of a 2,4,6-trinitrotoluene/aniline cocrystal solvate. Cryst Growth Des. 2020;20(1):116–29.10.1021/acs.cgd.9b00779Search in Google Scholar

[36] Li Y, Li B, Zhang D, Xie L. Preparation and characterization of a series of high-energy and low-sensitivity composites with different desensitizers. N J Chem. 2022;46:5218–33.10.1039/D2NJ00285JSearch in Google Scholar

[37] Tao J, Bo J, Chu S, Peng R, Shang Y, Tan B. Novel insensitive energetic-cocrystal-based BTO with good comprehensive properties. RSC Adv. 2018;8(4):1784–90.10.1039/C7RA11428ASearch in Google Scholar

[38] Ma Q, Huang SL, Lu HC, Nie F, Liao LY, Fan GJ. Energetic cocrystal, ionic salt, and coordination polymer of a perchlorate free high energy density oxidizer: influence of pKa modulation on their formation. Cryst Growth Des. 2019;19:714–23.10.1021/acs.cgd.8b01293Search in Google Scholar

[39] Landenberger K, Bolton O, Matzger A. Energetic-energetic cocrystals of diacetone diperoxide (DADP): dramatic and divergent sensitivity modifications via cocrystallization. J Am Chem Soc. 2015;137(15):5074–9.10.1021/jacs.5b00661Search in Google Scholar PubMed

[40] Bennion J, Mcbain A, Son S, Matzger A. Design and synthesis of a series of nitrogen-rich energetic cocrystals of 5,5′-Dinitro-2H,2H′-3,3′-bi-1,2,4-triazole (DNBT). Cryst Growth Des. 2015;15(5):2545–9.10.1021/acs.cgd.5b00336Search in Google Scholar

[41] Nyder C, Imler G, Chavez D, Parrish D. Synergetic explosive performance through cocrystallization. Cryst Growth Des. 2021;21(3):1401–5.10.1021/acs.cgd.0c01267Search in Google Scholar

[42] Feng Z, Chen S, Li Y, Ma H, Xu K. Amphoteric ionization and cocrystallization synergistically applied to two melamine-based N-Oxides: achieving regulation for the comprehensive performance of energetic materials. Cryst Growth Des. 2022;22:513–23.10.1021/acs.cgd.1c01112Search in Google Scholar

[43] Ma P, Jin Y, Wu H, Hu W, Pan Y, Zang X. Synthesis, molecular dynamic simulation, and density functional theory insight into the cocrystal explosive of 2,4,6-Trinitrotoluene/1,3,5-Trinitrobenzene. Combust Explo Shock +. 2017;53:596–604.10.1134/S0010508217050148Search in Google Scholar

[44] Tan Y, Yang Z, Sun X, Liu H, Wan L, Liu P. TNB/TNCB cocrystal –an insensitive energetic cocrystal with low melting point. J Energ Mater. 2021;2006359. 10.1080/07370652.2021.2006359.Search in Google Scholar

[45] Lin H, Chen J, Zhu S, Li H, Huang Y. Synthesis, characterization, detonation performance, and DFT calculation of HMX/PNO cocrystal explosive. J Energ Mater. 2017;35:95–108.10.1080/07370652.2016.1172681Search in Google Scholar

[46] Zohari N, Mohammadkhani F, Montazeri M, Roosta S, Hosseini S, Zaree M. Synthesis and characterization of a novel explosive. Propell Explos Pyrot. 2021;46:329–33.10.1002/prep.202000202Search in Google Scholar

[47] Xue Z, Zhang X, Huang B, Cheng J, Wang K, Yang Z. Assembling of hybrid nano-sized HMX/ANPyO cocrystals intercalated with 2D high nitrogen materials. Cryst Growth Des. 2021;21:4488–99.10.1021/acs.cgd.1c00386Search in Google Scholar

[48] Xiao L, Guo S, Su H, Gou B, Liu Q, Hao G. Preparation and characteristics of a novel PETN/TKX-50 cocrystal by a solvent/non-solvent method. Rsc Adv. 2019;9:9204–10.10.1039/C8RA10512JSearch in Google Scholar

[49] Wu J, Zhang J, Li T, Li Z, Zhang T. A novel cocrystal explosive NTO/TZTN with good comprehensive properties. RSC Adv. 2015;5:28354–9.10.1039/C5RA01124HSearch in Google Scholar

[50] Sun S, Zhang H, Xu J, Wang S, Zhu C, Wang H, et al. Two novel melt-cast cocrystal explosives based on DNAN with significantly decreased melting point. Cryst Growth Des. 2019;19:6826–30.10.1021/acs.cgd.9b00680Search in Google Scholar

[51] Zelenov V, Baraboshkin N, Khakimov D, Muravyev N, Meerov D, Troyan I, et al. Time for quartet: the stable 3:1 cocrystal formulation of FTDO and BTF – a highenergy-density material. Cryst Eng Comm. 2020;22:4823–32.10.1039/D0CE00639DSearch in Google Scholar

[52] Foroughi L, Ren A, Bois D. Improving stability of the metal-free primary energetic cyanuric triazide (CTA) through cocrystallization. Chem Commun. 2020;56(14):2111–4.10.1039/C9CC09465BSearch in Google Scholar PubMed

[53] Bennion J, Siddiqi Z, Matzger A. A melt castable energetic cocrystal. Chem Commum. 2017;53:6065–8.10.1039/C7CC02636FSearch in Google Scholar

[54] Zhang Z, Li T, Yin L, Yin X, Zhang J. A novel insensitive cocrystal explosive BTO/ATZ: preparation and performance. RSC Adv. 2016;6:76075–83.10.1039/C6RA14510HSearch in Google Scholar

[55] Ghosh M, Sikder A, Banerjee S, Talawar M, Sikder N. Preparation of reduced sensitivity cocrystals of cyclic nitramines using spray flash evaporation. Def Technol. 2020;16:188–200.10.1016/j.dt.2019.05.018Search in Google Scholar

[56] Zhang W, Bao L, Fei T, Lv P, Sun C, Pang S. Taming CL-20 through hydrogen bond interaction with nitromethane. Cryst Eng Comm. 2021;23:8099–103.10.1039/D1CE01275DSearch in Google Scholar

[57] Xu H, Duan X, Li H, Pei C. A novel high-energetic and good-sensitive cocrystal composed of CL-20 and TATB by a rapid solvent/non-solvent method. RSC Adv. 2015;5:95764–70.10.1039/C5RA17578JSearch in Google Scholar

[58] Goncharov TK, Aliev ZG, Aldoshin SM, Dashko DV, Vasil´eva AA, Shishov NI, et al. Preparation, structure, and main properties of bimolecular crystals CL-20-DNP and CL-20-DNG. Russ Chem B. 2015;64(2):366–74.10.1007/s11172-015-0870-1Search in Google Scholar

[59] Stephen RA, Pascal D, Mariusz K, Jerry S, David J, Philip S. Promising CL-20-based energetic material by cocrystallization. Propellants Explos Pyrotech. 2016;41:783–8.10.1002/prep.201600065Search in Google Scholar

[60] Liu K, Zhang G, Luan J, Chen Z, Su P, Shu Y. Crystal structure, spectrum character and explosive property of a new cocrystal CL-20/DNT. J Mo Struct. 2016;1110:91–6.10.1016/j.molstruc.2016.01.027Search in Google Scholar

[61] Liu K, Zhang G, Chen Z, Shu Y, Luan J. Preparation and spectral characterization of HNIW and DNT cocrystal. Spectrosc Spectr Anal. 2018;38(1):77–81.Search in Google Scholar

[62] Tan Y, Yang Z, Wang H, Li H, Nie F, Liu Y, et al. High energy explosive with low sensitivity: a new energetic cocrystal based on CL-20 and 1,4-DNI. Cryst Growth Des. 2019;19:4476–82.10.1021/acs.cgd.9b00250Search in Google Scholar

[63] Ma Q, Jiang T, Chi Y, Chen Y, Wang J, Huang J, et al. A novel multi-nitrogen 2,4,6,8,10,12-hexanitrohexaazaisowurtzitane-based energetic cocrystal with 1-methyl–3,4,5-trinitropyrazole as a donor: experimental and theoretical investigations of intermolecular interactions. N J Chem. 2017;41(10):4165–72.10.1039/C6NJ03976FSearch in Google Scholar

[64] Yang Z, Wang H, Ma Y, Huang Q, Zhang J, Nie F, et al. Isomeric cocrystals of CL-20: A promising strategy for development of high-performance explosives. Cryst Growth Des. 2018;18(11):6399–403.10.1021/acs.cgd.8b01068Search in Google Scholar

[65] Liu Y, Lv P, Sun C, Pang S. Syntheses, crystal structures, and properties of two novel CL-20-based cocrystals. Z Anorg Allg Chem. 2019;645:656–62.10.1002/zaac.201900017Search in Google Scholar

[66] Liu N, Duan B, Lu X, Zhang Q, Xu M, Mo H, et al. Preparation of CL-20/TFAZ cocrystals under aqueous conditions: balancing high performance and low sensitivity. Cryst Eng Comm. 2019;21:7221–9.10.1039/C9CE01221DSearch in Google Scholar

[67] Bao L, Lv P, Fei T, Liu Y, Sun C, Pang S. Crystal structure and explosive performance of a new CL-20/benzaldehyde cocrystal. J Mol Struct. 2020;1215:128267.10.1016/j.molstruc.2020.128267Search in Google Scholar

[68] Wang K, Zhu W. Computational insights into the formation driving force of CL-20 based solvates and their desolvation process. Cryst Eng Comm. 2021;23(10):2150–61.10.1039/D0CE01648ASearch in Google Scholar

[69] Han G, Li QF, Gou RJ, Zhang SH, Ren FD, Wang L, et al. Growth morphology of CL-20/HMX cocrystal explosive: insights from solvent behavior under different temperatures. J Mol Model. 2017;23(12):360.10.1007/s00894-017-3525-3Search in Google Scholar PubMed

[70] Zhu F, Zhang H, Gou J, Wu L, Han G, Jia Y. Understanding the effect of solvent on the growth and crystal morphology of MTNP/CL-20 cocrystal explosive: experimental and theoretical studies. Cryst Res Technol. 2018;53(4):1700299–311.10.1002/crat.201700299Search in Google Scholar

[71] Zhu SF, Zhang SH, Gou RJ, Han G, Wu CL, Ren FD. Theoretical investigation of the effects of the molar ratio and solvent on the formation of the pyrazole–nitroamine cocrystal explosive 3,4-dinitropyrazole (DNP)/2,4,6,8,10,12-hexanitrohexaazaisowurtzitane (CL-20). J Mol Model. 2017;23(12):353.10.1007/s00894-017-3516-4Search in Google Scholar PubMed

[72] Liu Y, Gou J, Zhang SH, Chen YH, Cheng HJ, Chen MH. Solvent effect on the formation of NTO/TZTN cocrystal explosives. Comp Mater Sci. 2019;163:308–14.10.1016/j.commatsci.2019.03.035Search in Google Scholar

[73] Liu Y, Gou RJ, Zhang SH, Chen YH, Chen MH, Liu YB. Effect of solvent mixture on the formation of CL-20/HMX cocrystal explosives. J Mol Model. 2020;26(1):1–9.10.1007/s00894-019-4265-3Search in Google Scholar PubMed

[74] Zhang Y, Gou R, Chen Y. Theoretical insight on effect of DMSO-acetonitrile co-solvent on the formation of CL-20/HMX cocrystal explosive. J Mol Model. 2021;27:8.10.1007/s00894-020-04621-zSearch in Google Scholar PubMed

[75] Wu L, Zhang H, Gou J, Ren D, Han G, Zhu F. Theoretical insight into the effect of solvent polarity on the formation and morphology of 2,4,6,8,10,12-hexanitrohexaazaisowurtzitane (CL-20)/2,4,6-trinitro-toluene (TNT) cocrystal explosive. Comput Theor Chem. 2018;1127:22–30.10.1016/j.comptc.2018.02.007Search in Google Scholar

[76] Sha Y, Zhang X. Improving the surface hydrophobicity by the solvent effect to reduce the water erosion of the CL-20/TNT cocrystal explosive. Phys Chem Chem Phys. 2021;23(40):23341–50.10.1039/D1CP03317DSearch in Google Scholar

[77] Hang GY, Wang JT, Wang T, Shen HM, Yu WL, Shen RQ. Theoretical investigations on stability, sensitivity, energetic performance, and mechanical properties of CL-20/TNAD cocrystal explosive by molecular dynamics method. Jour Mole Model. 2022;28(3):58.10.1007/s00894-022-05049-3Search in Google Scholar PubMed

[78] Wu C, Zhang S, Ren F, Gou R, Han G. Theoretical insight into the cocrystal explosive of 2,4,6,8,10,12-hexanitrohexaazaisowurtzitane(CL-20)/1-Methyl- 4,5-dinitro-1H-imidazole (MDNI). J Theor Comput Chem. 2017;16(7):1750061.10.1142/S0219633617500614Search in Google Scholar

[79] Ding X, Gou J, Ren D, Liu F, Zhang H, Gao F. Molecular dynamics simulation and density functional theory insight into the cocrystal explosive of hexaazaisowurtzitane/nitroguanidine. Int J Quantum Chem. 2016;116:88–96.10.1002/qua.25027Search in Google Scholar

[80] Han G, Gou J, Ren D, Zhang H, Wu L, Zhu F. Theoretical investigation into the influence of molar ratio on binding energy, mechanical property and detonation performance of 1,3,5,7-tetranitro-1,3,5,7-tetrazacyclo octane (HMX)/1-methyl-4,5-dinitroimidazole (MDNI) cocrystal explosive. Comput Theor Chem. 2017;1109:27–35.10.1016/j.comptc.2017.03.044Search in Google Scholar

[81] Song P, Ren D, Zhang H, Shi J. Theoretical insights into the stabilities, detonation performance, and electrostatic potentials of cocrystals containing alpha- or beta-HMX and TATB, FOX-7, NTO, or DMF in various molar ratios. J Mole Model. 2016;22(10):249.10.1007/s00894-016-3111-0Search in Google Scholar PubMed

[82] Feng Z, Zhang H, Ren D, Gou J, Gao L. Theoretical insight into the binding energy and detonation performance of epsilon-, gamma-, beta-CL-20 cocrystals with beta-HMX, FOX-7, and DMF in different molar ratios, as well as electrostatic potential. J Mole Model. 2016;22(6):123.10.1007/s00894-016-2998-9Search in Google Scholar PubMed

[83] Xie B, Hu Q, Cao X. Theoretical insight into the influence of molecular ratio on the binding energy and mechanical property of HMX/2-picoline-N-oxide cocrystal, cooperativity effect and surface electrostatic potential. Mole Phys. 2016;114:1–13.10.1080/00268976.2016.1190038Search in Google Scholar

[84] Wei J, Ren D, Shi J, Zhao Q. Theoretical insight into the influences of molecular ratios on stabilities and mechanical properties, solvent effect of HMX/FOX-7 cocrystal explosive. J Energ Mater. 2016;34(4):426–39.10.1080/07370652.2015.1115917Search in Google Scholar

[85] Li X, Chen S, Ren D. Theoretical insights into the structures and mechanical properties of HMX/NQ cocrystal explosives and their complexes, and the influence of molecular ratios on their bonding energies. J Mol Model. 2015;21(9):245.10.1007/s00894-015-2790-2Search in Google Scholar PubMed

[86] Shi B, Bai F, Li H, Sun A, Gong J, Ju X. Theoretical calculation into the effect of molar ratio on the structures, stability, mechanical properties and detonation performance of 1,3,5,7-tetranitro-1,3,5,7-tetrazocane/1,3,5-trinitro-1,3,5-triazacyco-hexane cocrystal. J Mol Model. 2019;25:299.10.1007/s00894-019-4181-6Search in Google Scholar PubMed

[87] Hang Y, Yu L, Wang T, Wang T, Li Z. Theoretical insights into the effects of molar ratios on stabilities, mechanical properties, and detonation performance of CL-20/HMX cocrystal explosives by molecular dynamics simulation. J Mol Model. 2017;23:30.10.1007/s00894-016-3193-8Search in Google Scholar PubMed

[88] Hang Y, Yu L, Wang T, Wang JT, Li Z. Molecular dynamics calculation on structures, stabilities, mechanical properties, and energy density of CL-20/FOX−7 cocrystal explosives. J Mol Model. 2017;23:362.10.1007/s00894-017-3533-3Search in Google Scholar PubMed

[89] Hang GY, Yu WL, Wang T, Wang JT, Li Z. Theoretical insights into effects of molar ratios on stabilities, mechanical properties and detonation performance of CL-20/RDX cocrystal explosives by molecular dynamics simulation. J Mol Struct. 2017;1141:577–83.10.1016/j.molstruc.2017.03.126Search in Google Scholar

[90] Hang GY, Yu WL, Wang T, Wang JT, Li Z. Theoretical investigations on stabilities, sensitivity, energetic performance and mechanical properties of CL-20/NTO cocrystal explosives by molecular dynamics simulation. Theor Chem Acc. 2018;137:114.10.1007/s00214-018-2297-xSearch in Google Scholar

[91] Hang GY, Yu WL, Wang T, Wang JT. Theoretical investigations on structures, stability, energetic performance, sensitivity, and mechanical properties of CL-20/TNT/HMX cocrystal explosives by molecular dynamics simulation. J Mol Model. 2019;25:10.10.1007/s00894-018-3887-1Search in Google Scholar PubMed

[92] Hu Y, Yu Z, Fan G, Zhang D. Simultaneous enhancement of strength and ductility with nano dispersoids in nano and ultrafine grain metals: a brief review. Rev Adv Mater Sci. 2020;59(1):352–60.10.1515/rams-2020-0028Search in Google Scholar

[93] Lin Y, Ping X, Kuang J, Deng Y. Improving the microstructure and mechanical properties of laser cladded Ni-based alloy coatings by changing their composition: a review. Rev Adv Mater Sci. 2020;59(1):340–51.10.1515/rams-2020-0027Search in Google Scholar

[94] Li M, Bai L, Ju X, Gong J, Wang F. The cocrystal mechanism of HMX and LLM–105 by theoretical simulations. J Crystl Growth. 2020;546:125775.10.1016/j.jcrysgro.2020.125775Search in Google Scholar

[95] Duan B, Shu Y, Liu N, Wang B, Lu X, Lu Y. Direct insight into the formation driving force, sensitivity and detonation performance of the observed CL-20-based energetic cocrystals. Cryst Eng Comm. 2018;20(38):5790–800.10.1039/C8CE01132JSearch in Google Scholar

[96] Zhang X, Yuan J, Selvaraj G, Ji G, Chen X, Wei D. Towards the low-sensitive and high-energetic cocrystal explosive CL-20/TNT: from intermolecular interactions to structures and properties. Phys Chem Chem Phys. 2018;20(25):17253–61.10.1039/C8CP01841CSearch in Google Scholar

[97] Shi L, Duan X, Zhu L, Liu X, Pei C. Directly insight into the inter- and intramolecular interactions of CL-20/TNT energetic cocrystal through the theoretical simulations of THz Spectroscopy. J Phys Chem. 2016;120(8):1160–7.10.1021/acs.jpca.5b10782Search in Google Scholar PubMed

[98] Xiong S, Chen S, Jin S. Molecular dynamic simulations on TKX-50/RDX cocrystal. J Mol Graph Model. 2017;74:171–6.10.1016/j.jmgm.2017.03.006Search in Google Scholar PubMed

[99] Xiong S, Chen S, Jin S, Zhang Z, Zhang Y, Li L. Molecular dynamic simulations on TKX-50/HMX cocrystal. RSC Adv. 2017;7:6795–9.10.1039/C6RA26146ASearch in Google Scholar

[100] Shi YB, Gong J, Hu XY, Ju X. Comparative investigation on the thermostability, sensitivity, and mechanical performance of RDX/HMX energetic cocrystal and its mixture. J Mol Model. 2020;26:176.10.1007/s00894-020-04426-0Search in Google Scholar PubMed

[101] Shi Y, Bai L, Gong J, Ju X. Theoretical calculation into the structures, stability, sensitivity, and mechanical properties of 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12 hexaazaisowurtzitane (CL-20)/1-amino-3-methyl-1,2,3-triazoliumnitrate (1-AMTN) cocrystal and its mixture. Struct Chem. 2020;31(2):647–55.10.1007/s11224-019-01447-1Search in Google Scholar

[102] Hang Y, Yu L, Wang T, Wang T, Li Z. Comparative studies on structures, mechanical properties, sensitivity, stabilities and detonation performance of CL-20/TNT cocrystal and composite explosives by molecular dynamics simulation. J Mole Model. 2017;23(10):281.10.1007/s00894-017-3455-0Search in Google Scholar PubMed

[103] Li Y, Bai F, Shi B, Sun A, Wang F, Gong J, et al. The influence of temperature and component proportion on stability, sensitivity, and mechanical properties of LLM–105/HMX cocrystals via molecular dynamics simulation. J Mole Model. 2020;26:69–882.10.1007/s00894-020-4329-4Search in Google Scholar PubMed

[104] Duan B, Shu Y, Liu N, Lu Y, Wang B, Lu X, et al. Comparative studies on structure, sensitivity and mechanical properties of CL-20/DNDAP cocrystal and composite by molecular dynamics simulation. Rsc Adv. 2018;8(60):34690–8.10.1039/C8RA07387BSearch in Google Scholar PubMed PubMed Central

[105] Hang G, Yu W, Wang T, Wang J. Theoretical investigations on the structures and properties of CL-20/TNT cocrystal and its defective models by molecular dynamics simulation. J Mol Model. 2018;24:158.10.1007/s00894-018-3697-5Search in Google Scholar PubMed

[106] Hang G, Yu W, Wang T, Wang J. Theoretical investigations into effects of adulteration crystal defect on properties of CL-20/TNT cocrystal explosive. Comp. Mater Sci. 2019;156:77–83.10.1016/j.commatsci.2018.09.027Search in Google Scholar

[107] Shu Y, Zhang W, Shu J, Liu N, Yi Y, Huo C, et al. Interactions and physical properties of energetic poly-(phthalazinone ether sulfone ketones) (PPESKs) and ε-hexanitrohexaazaisowurtzitane (ε-CL-20) based polymer bonded explosives: a molecular dynamics simulations. Struct Chem. 2019;30(3):1041–55.10.1007/s11224-018-1225-ySearch in Google Scholar

[108] Wang XJ, Xiao J. Molecular dynamics simulation studies of the ε-CL-20/HMX cocrystal-based PBXs with HTPB. Struct Chem. 2017;28(6):1645–51.10.1007/s11224-017-0930-2Search in Google Scholar

[109] Cao Q, Xiao JJ, Gao P, Li SS, Zhao F, Wang YA, et al. Molecular dynamics simulations for CL-20/TNT cocrystal based polymer-bonded explosives. J Theor Comput Chem. 2017;16:1750072.10.1142/S0219633617500729Search in Google Scholar

[110] Hang GY, Yu WL, Wang T, Li Z. Theoretical investigation of the structures and properties of CL-20/DNB cocrystal and associated PBXs by molecular dynamics simulation. J Mol Model. 2018;24(4):97.10.1007/s00894-018-3638-3Search in Google Scholar PubMed

[111] Zhang J, Gao P, Xiao J, Zhao F, Xiao H. CL-20/DNB cocrystal based PBX with PEG: molecular dynamics simulation. Model Simul Mater Sci Eng. 2016;24(8):085008.10.1088/0965-0393/24/8/085008Search in Google Scholar

[112] Li S, Xiao J. Molecular dynamics simulations for effects of fluoropolymer binder content in CL-20/TNT based polymer-bonded explosives. Molecules. 2021;26(16):4876.10.3390/molecules26164876Search in Google Scholar PubMed PubMed Central

[113] Sha Y, Zhang X. Impact sensitivity and moisture adsorption on the surface of CL-20/TNT cocrystal by molecular dynamics simulation. Appl Surf Sci. 2019;483:91–7.10.1016/j.apsusc.2019.03.231Search in Google Scholar

[114] Zhang L, Yu Y, Xiang M. A study of the shock sensitivity of energetic single crystals by large-scale ab initio molecular dynamics simulations. Nanomaterials-Basel. 2019;9(9):1251.10.3390/nano9091251Search in Google Scholar PubMed PubMed Central

[115] Wu X, Liu Z, Zhu W. Conformational changes and decomposition mechanisms of HMX-based cocrystal explosives at high temperatures. J Phys Chem C. 2020;124:25–36.10.1021/acs.jpcc.9b08286Search in Google Scholar

[116] Zhang J, Guo W. The role of electric field on decomposition of CL-20/HMX cocrystal: A reactive molecular dynamics study. J Comput Chem. 2021;42:2202–12.10.1002/jcc.26748Search in Google Scholar PubMed

[117] Li Y, Yu W, Huang H. CL-20/TNT decomposition under shock: cocrystalline versus amorphous. Rsc Adv. 2022;12(11):6938–46.10.1039/D1RA09120DSearch in Google Scholar PubMed PubMed Central

[118] Guo D, An Q, Zybin SV, Goddard WA III, Huang F, Tang B. The cocrystal of TNT/CL-20 leads to decreased sensitivity toward thermal decomposition from first principles based reactive molecular dynamics. J Mater Chem A. 2015;3(10):5409–19.10.1039/C4TA06858KSearch in Google Scholar

[119] Guo D, An Q, Goddard WA III, WA, Zybin V, Huang F. Compressive shear reactive molecular dynamics studies indicating that cocrystals of TNT/CL-20 decrease sensitivity. J Phys Chem C. 2014;118(51):30202–8.10.1021/jp5093527Search in Google Scholar

[120] Ren C, Li X, Guo L. Chemical insight on decreased sensitivity of CL-20/TNT cocrystal revealed by ReaxFF MD simulations. J Chem Inf Model. 2019;59:2079–92.10.1021/acs.jcim.8b00952Search in Google Scholar PubMed

[121] Ren C, Liu H, Li X, Gou L. Decomposition mechanism scenarios of CL-20 cocrystals revealed by ReaxFF molecular dynamics: similarities and differences. Phys Chem Chem Phys. 2020;22:2827–40.10.1039/C9CP06102ASearch in Google Scholar

[122] Zhang XQ, Chen XR, Kaliamurthi S, Selvaraj G, Ji GF, Wei DQ. Initial decomposition of the cocrystal of CL-20/TNT: sensitivity decrease under shock loading. J Phys Chem C. 2018;122:24270–8.10.1021/acs.jpcc.8b06953Search in Google Scholar

[123] Xue X, Ma Y, Zeng Q, Zhang C. Initial decay mechanism of the heated CL-20/HMX cocrystal: a case of the cocrystal mediating the thermal stability of the two pure components. J Phys Chem C. 2017;121(9):4899–908.10.1021/acs.jpcc.7b00698Search in Google Scholar

[124] Wang F, Chen L, Geng D, Lu J, Wu J. Chemical reactions of a CL-20 crystal under heat and shock determined by ReaxFF reactive molecular dynamics simulations. Phys Chem Chem Phys. 2020;22:23323–32.10.1039/D0CP02796KSearch in Google Scholar PubMed

[125] Huang C, Cui L, Xia H, Qiu Y, Ni QQ. A numerical study on the low-velocity impact behavior of the Twaron® fabric subjected to oblique impact. Rev Adv Mater Sci. 2021;60(1):980–94.10.1515/rams-2021-0077Search in Google Scholar

[126] Wang F, Chen L, Geng D, Lu J, Wu J. Molecular dynamics simulations of an initial chemical reaction mechanism of shocked CL-20 crystals containing nanovoids. J Phys Chem C. 2019;123:23845–52.10.1021/acs.jpcc.9b06137Search in Google Scholar
Received: 2022-04-05
Revised: 2022-05-04
Accepted: 2022-05-06
Published Online: 2022-06-13

© 2022 Fuping Wang et al., published by De Gruyter

This work is licensed under the Creative Commons Attribution 4.0 International License.

Articles in the same Issue

  1. Research Articles
  2. Theoretical and experimental investigation of MWCNT dispersion effect on the elastic modulus of flexible PDMS/MWCNT nanocomposites
  3. Mechanical, morphological, and fracture-deformation behavior of MWCNTs-reinforced (Al–Cu–Mg–T351) alloy cast nanocomposites fabricated by optimized mechanical milling and powder metallurgy techniques
  4. Flammability and physical stability of sugar palm crystalline nanocellulose reinforced thermoplastic sugar palm starch/poly(lactic acid) blend bionanocomposites
  5. Glutathione-loaded non-ionic surfactant niosomes: A new approach to improve oral bioavailability and hepatoprotective efficacy of glutathione
  6. Relationship between mechano-bactericidal activity and nanoblades density on chemically strengthened glass
  7. In situ regulation of microstructure and microwave-absorbing properties of FeSiAl through HNO3 oxidation
  8. Research on a mechanical model of magnetorheological fluid different diameter particles
  9. Nanomechanical and dynamic mechanical properties of rubber–wood–plastic composites
  10. Investigative properties of CeO2 doped with niobium: A combined characterization and DFT studies
  11. Miniaturized peptidomimetics and nano-vesiculation in endothelin types through probable nano-disk formation and structure property relationships of endothelins’ fragments
  12. N/S co-doped CoSe/C nanocubes as anode materials for Li-ion batteries
  13. Synergistic effects of halloysite nanotubes with metal and phosphorus additives on the optimal design of eco-friendly sandwich panels with maximum flame resistance and minimum weight
  14. Octreotide-conjugated silver nanoparticles for active targeting of somatostatin receptors and their application in a nebulized rat model
  15. Controllable morphology of Bi2S3 nanostructures formed via hydrothermal vulcanization of Bi2O3 thin-film layer and their photoelectrocatalytic performances
  16. Development of (−)-epigallocatechin-3-gallate-loaded folate receptor-targeted nanoparticles for prostate cancer treatment
  17. Enhancement of the mechanical properties of HDPE mineral nanocomposites by filler particles modulation of the matrix plastic/elastic behavior
  18. Effect of plasticizers on the properties of sugar palm nanocellulose/cinnamon essential oil reinforced starch bionanocomposite films
  19. Optimization of nano coating to reduce the thermal deformation of ball screws
  20. Preparation of efficient piezoelectric PVDF–HFP/Ni composite films by high electric field poling
  21. MHD dissipative Casson nanofluid liquid film flow due to an unsteady stretching sheet with radiation influence and slip velocity phenomenon
  22. Effects of nano-SiO2 modification on rubberised mortar and concrete with recycled coarse aggregates
  23. Mechanical and microscopic properties of fiber-reinforced coal gangue-based geopolymer concrete
  24. Effect of morphology and size on the thermodynamic stability of cerium oxide nanoparticles: Experiment and molecular dynamics calculation
  25. Mechanical performance of a CFRP composite reinforced via gelatin-CNTs: A study on fiber interfacial enhancement and matrix enhancement
  26. A practical review over surface modification, nanopatterns, emerging materials, drug delivery systems, and their biophysiochemical properties for dental implants: Recent progresses and advances
  27. HTR: An ultra-high speed algorithm for cage recognition of clathrate hydrates
  28. Effects of microalloying elements added by in situ synthesis on the microstructure of WCu composites
  29. A highly sensitive nanobiosensor based on aptamer-conjugated graphene-decorated rhodium nanoparticles for detection of HER2-positive circulating tumor cells
  30. Progressive collapse performance of shear strengthened RC frames by nano CFRP
  31. Core–shell heterostructured composites of carbon nanotubes and imine-linked hyperbranched polymers as metal-free Li-ion anodes
  32. A Galerkin strategy for tri-hybridized mixture in ethylene glycol comprising variable diffusion and thermal conductivity using non-Fourier’s theory
  33. Simple models for tensile modulus of shape memory polymer nanocomposites at ambient temperature
  34. Preparation and morphological studies of tin sulfide nanoparticles and use as efficient photocatalysts for the degradation of rhodamine B and phenol
  35. Polyethyleneimine-impregnated activated carbon nanofiber composited graphene-derived rice husk char for efficient post-combustion CO2 capture
  36. Electrospun nanofibers of Co3O4 nanocrystals encapsulated in cyclized-polyacrylonitrile for lithium storage
  37. Pitting corrosion induced on high-strength high carbon steel wire in high alkaline deaerated chloride electrolyte
  38. Formulation of polymeric nanoparticles loaded sorafenib; evaluation of cytotoxicity, molecular evaluation, and gene expression studies in lung and breast cancer cell lines
  39. Engineered nanocomposites in asphalt binders
  40. Influence of loading voltage, domain ratio, and additional load on the actuation of dielectric elastomer
  41. Thermally induced hex-graphene transitions in 2D carbon crystals
  42. The surface modification effect on the interfacial properties of glass fiber-reinforced epoxy: A molecular dynamics study
  43. Molecular dynamics study of deformation mechanism of interfacial microzone of Cu/Al2Cu/Al composites under tension
  44. Nanocolloid simulators of luminescent solar concentrator photovoltaic windows
  45. Compressive strength and anti-chloride ion penetration assessment of geopolymer mortar merging PVA fiber and nano-SiO2 using RBF–BP composite neural network
  46. Effect of 3-mercapto-1-propane sulfonate sulfonic acid and polyvinylpyrrolidone on the growth of cobalt pillar by electrodeposition
  47. Dynamics of convective slippery constraints on hybrid radiative Sutterby nanofluid flow by Galerkin finite element simulation
  48. Preparation of vanadium by the magnesiothermic self-propagating reduction and process control
  49. Microstructure-dependent photoelectrocatalytic activity of heterogeneous ZnO–ZnS nanosheets
  50. Cytotoxic and pro-inflammatory effects of molybdenum and tungsten disulphide on human bronchial cells
  51. Improving recycled aggregate concrete by compression casting and nano-silica
  52. Chemically reactive Maxwell nanoliquid flow by a stretching surface in the frames of Newtonian heating, nonlinear convection and radiative flux: Nanopolymer flow processing simulation
  53. Nonlinear dynamic and crack behaviors of carbon nanotubes-reinforced composites with various geometries
  54. Biosynthesis of copper oxide nanoparticles and its therapeutic efficacy against colon cancer
  55. Synthesis and characterization of smart stimuli-responsive herbal drug-encapsulated nanoniosome particles for efficient treatment of breast cancer
  56. Homotopic simulation for heat transport phenomenon of the Burgers nanofluids flow over a stretching cylinder with thermal convective and zero mass flux conditions
  57. Incorporation of copper and strontium ions in TiO2 nanotubes via dopamine to enhance hemocompatibility and cytocompatibility
  58. Mechanical, thermal, and barrier properties of starch films incorporated with chitosan nanoparticles
  59. Mechanical properties and microstructure of nano-strengthened recycled aggregate concrete
  60. Glucose-responsive nanogels efficiently maintain the stability and activity of therapeutic enzymes
  61. Tunning matrix rheology and mechanical performance of ultra-high performance concrete using cellulose nanofibers
  62. Flexible MXene/copper/cellulose nanofiber heat spreader films with enhanced thermal conductivity
  63. Promoted charge separation and specific surface area via interlacing of N-doped titanium dioxide nanotubes on carbon nitride nanosheets for photocatalytic degradation of Rhodamine B
  64. Elucidating the role of silicon dioxide and titanium dioxide nanoparticles in mitigating the disease of the eggplant caused by Phomopsis vexans, Ralstonia solanacearum, and root-knot nematode Meloidogyne incognita
  65. An implication of magnetic dipole in Carreau Yasuda liquid influenced by engine oil using ternary hybrid nanomaterial
  66. Robust synthesis of a composite phase of copper vanadium oxide with enhanced performance for durable aqueous Zn-ion batteries
  67. Tunning self-assembled phases of bovine serum albumin via hydrothermal process to synthesize novel functional hydrogel for skin protection against UVB
  68. A comparative experimental study on damping properties of epoxy nanocomposite beams reinforced with carbon nanotubes and graphene nanoplatelets
  69. Lightweight and hydrophobic Ni/GO/PVA composite aerogels for ultrahigh performance electromagnetic interference shielding
  70. Research on the auxetic behavior and mechanical properties of periodically rotating graphene nanostructures
  71. Repairing performances of novel cement mortar modified with graphene oxide and polyacrylate polymer
  72. Closed-loop recycling and fabrication of hydrophilic CNT films with high performance
  73. Design of thin-film configuration of SnO2–Ag2O composites for NO2 gas-sensing applications
  74. Study on stress distribution of SiC/Al composites based on microstructure models with microns and nanoparticles
  75. PVDF green nanofibers as potential carriers for improving self-healing and mechanical properties of carbon fiber/epoxy prepregs
  76. Osteogenesis capability of three-dimensionally printed poly(lactic acid)-halloysite nanotube scaffolds containing strontium ranelate
  77. Silver nanoparticles induce mitochondria-dependent apoptosis and late non-canonical autophagy in HT-29 colon cancer cells
  78. Preparation and bonding mechanisms of polymer/metal hybrid composite by nano molding technology
  79. Damage self-sensing and strain monitoring of glass-reinforced epoxy composite impregnated with graphene nanoplatelet and multiwalled carbon nanotubes
  80. Thermal analysis characterisation of solar-powered ship using Oldroyd hybrid nanofluids in parabolic trough solar collector: An optimal thermal application
  81. Pyrene-functionalized halloysite nanotubes for simultaneously detecting and separating Hg(ii) in aqueous media: A comprehensive comparison on interparticle and intraparticle excimers
  82. Fabrication of self-assembly CNT flexible film and its piezoresistive sensing behaviors
  83. Thermal valuation and entropy inspection of second-grade nanoscale fluid flow over a stretching surface by applying Koo–Kleinstreuer–Li relation
  84. Mechanical properties and microstructure of nano-SiO2 and basalt-fiber-reinforced recycled aggregate concrete
  85. Characterization and tribology performance of polyaniline-coated nanodiamond lubricant additives
  86. Combined impact of Marangoni convection and thermophoretic particle deposition on chemically reactive transport of nanofluid flow over a stretching surface
  87. Spark plasma extrusion of binder free hydroxyapatite powder
  88. An investigation on thermo-mechanical performance of graphene-oxide-reinforced shape memory polymer
  89. Effect of nanoadditives on the novel leather fiber/recycled poly(ethylene-vinyl-acetate) polymer composites for multifunctional applications: Fabrication, characterizations, and multiobjective optimization using central composite design
  90. Design selection for a hemispherical dimple core sandwich panel using hybrid multi-criteria decision-making methods
  91. Improving tensile strength and impact toughness of plasticized poly(lactic acid) biocomposites by incorporating nanofibrillated cellulose
  92. Green synthesis of spinel copper ferrite (CuFe2O4) nanoparticles and their toxicity
  93. The effect of TaC and NbC hybrid and mono-nanoparticles on AA2024 nanocomposites: Microstructure, strengthening, and artificial aging
  94. Excited-state geometry relaxation of pyrene-modified cellulose nanocrystals under UV-light excitation for detecting Fe3+
  95. Effect of CNTs and MEA on the creep of face-slab concrete at an early age
  96. Effect of deformation conditions on compression phase transformation of AZ31
  97. Application of MXene as a new generation of highly conductive coating materials for electromembrane-surrounded solid-phase microextraction
  98. A comparative study of the elasto-plastic properties for ceramic nanocomposites filled by graphene or graphene oxide nanoplates
  99. Encapsulation strategies for improving the biological behavior of CdS@ZIF-8 nanocomposites
  100. Biosynthesis of ZnO NPs from pumpkin seeds’ extract and elucidation of its anticancer potential against breast cancer
  101. Preliminary trials of the gold nanoparticles conjugated chrysin: An assessment of anti-oxidant, anti-microbial, and in vitro cytotoxic activities of a nanoformulated flavonoid
  102. Effect of micron-scale pores increased by nano-SiO2 sol modification on the strength of cement mortar
  103. Fractional simulations for thermal flow of hybrid nanofluid with aluminum oxide and titanium oxide nanoparticles with water and blood base fluids
  104. The effect of graphene nano-powder on the viscosity of water: An experimental study and artificial neural network modeling
  105. Development of a novel heat- and shear-resistant nano-silica gelling agent
  106. Characterization, biocompatibility and in vivo of nominal MnO2-containing wollastonite glass-ceramic
  107. Entropy production simulation of second-grade magnetic nanomaterials flowing across an expanding surface with viscidness dissipative flux
  108. Enhancement in structural, morphological, and optical properties of copper oxide for optoelectronic device applications
  109. Aptamer-functionalized chitosan-coated gold nanoparticle complex as a suitable targeted drug carrier for improved breast cancer treatment
  110. Performance and overall evaluation of nano-alumina-modified asphalt mixture
  111. Analysis of pure nanofluid (GO/engine oil) and hybrid nanofluid (GO–Fe3O4/engine oil): Novel thermal and magnetic features
  112. Synthesis of Ag@AgCl modified anatase/rutile/brookite mixed phase TiO2 and their photocatalytic property
  113. Mechanisms and influential variables on the abrasion resistance hydraulic concrete
  114. Synergistic reinforcement mechanism of basalt fiber/cellulose nanocrystals/polypropylene composites
  115. Achieving excellent oxidation resistance and mechanical properties of TiB2–B4C/carbon aerogel composites by quick-gelation and mechanical mixing
  116. Microwave-assisted sol–gel template-free synthesis and characterization of silica nanoparticles obtained from South African coal fly ash
  117. Pulsed laser-assisted synthesis of nano nickel(ii) oxide-anchored graphitic carbon nitride: Characterizations and their potential antibacterial/anti-biofilm applications
  118. Effects of nano-ZrSi2 on thermal stability of phenolic resin and thermal reusability of quartz–phenolic composites
  119. Benzaldehyde derivatives on tin electroplating as corrosion resistance for fabricating copper circuit
  120. Mechanical and heat transfer properties of 4D-printed shape memory graphene oxide/epoxy acrylate composites
  121. Coupling the vanadium-induced amorphous/crystalline NiFe2O4 with phosphide heterojunction toward active oxygen evolution reaction catalysts
  122. Graphene-oxide-reinforced cement composites mechanical and microstructural characteristics at elevated temperatures
  123. Gray correlation analysis of factors influencing compressive strength and durability of nano-SiO2 and PVA fiber reinforced geopolymer mortar
  124. Preparation of layered gradient Cu–Cr–Ti alloy with excellent mechanical properties, thermal stability, and electrical conductivity
  125. Recovery of Cr from chrome-containing leather wastes to develop aluminum-based composite material along with Al2O3 ceramic particles: An ingenious approach
  126. Mechanisms of the improved stiffness of flexible polymers under impact loading
  127. Anticancer potential of gold nanoparticles (AuNPs) using a battery of in vitro tests
  128. Review Articles
  129. Proposed approaches for coronaviruses elimination from wastewater: Membrane techniques and nanotechnology solutions
  130. Application of Pickering emulsion in oil drilling and production
  131. The contribution of microfluidics to the fight against tuberculosis
  132. Graphene-based biosensors for disease theranostics: Development, applications, and recent advancements
  133. Synthesis and encapsulation of iron oxide nanorods for application in magnetic hyperthermia and photothermal therapy
  134. Contemporary nano-architectured drugs and leads for ανβ3 integrin-based chemotherapy: Rationale and retrospect
  135. State-of-the-art review of fabrication, application, and mechanical properties of functionally graded porous nanocomposite materials
  136. Insights on magnetic spinel ferrites for targeted drug delivery and hyperthermia applications
  137. A review on heterogeneous oxidation of acetaminophen based on micro and nanoparticles catalyzed by different activators
  138. Early diagnosis of lung cancer using magnetic nanoparticles-integrated systems
  139. Advances in ZnO: Manipulation of defects for enhancing their technological potentials
  140. Efficacious nanomedicine track toward combating COVID-19
  141. A review of the design, processes, and properties of Mg-based composites
  142. Green synthesis of nanoparticles for varied applications: Green renewable resources and energy-efficient synthetic routes
  143. Two-dimensional nanomaterial-based polymer composites: Fundamentals and applications
  144. Recent progress and challenges in plasmonic nanomaterials
  145. Apoptotic cell-derived micro/nanosized extracellular vesicles in tissue regeneration
  146. Electronic noses based on metal oxide nanowires: A review
  147. Framework materials for supercapacitors
  148. An overview on the reproductive toxicity of graphene derivatives: Highlighting the importance
  149. Antibacterial nanomaterials: Upcoming hope to overcome antibiotic resistance crisis
  150. Research progress of carbon materials in the field of three-dimensional printing polymer nanocomposites
  151. A review of atomic layer deposition modelling and simulation methodologies: Density functional theory and molecular dynamics
  152. Recent advances in the preparation of PVDF-based piezoelectric materials
  153. Recent developments in tensile properties of friction welding of carbon fiber-reinforced composite: A review
  154. Comprehensive review of the properties of fly ash-based geopolymer with additive of nano-SiO2
  155. Perspectives in biopolymer/graphene-based composite application: Advances, challenges, and recommendations
  156. Graphene-based nanocomposite using new modeling molecular dynamic simulations for proposed neutralizing mechanism and real-time sensing of COVID-19
  157. Nanotechnology application on bamboo materials: A review
  158. Recent developments and future perspectives of biorenewable nanocomposites for advanced applications
  159. Nanostructured lipid carrier system: A compendium of their formulation development approaches, optimization strategies by quality by design, and recent applications in drug delivery
  160. 3D printing customized design of human bone tissue implant and its application
  161. Design, preparation, and functionalization of nanobiomaterials for enhanced efficacy in current and future biomedical applications
  162. A brief review of nanoparticles-doped PEDOT:PSS nanocomposite for OLED and OPV
  163. Nanotechnology interventions as a putative tool for the treatment of dental afflictions
  164. Recent advancements in metal–organic frameworks integrating quantum dots (QDs@MOF) and their potential applications
  165. A focused review of short electrospun nanofiber preparation techniques for composite reinforcement
  166. Microstructural characteristics and nano-modification of interfacial transition zone in concrete: A review
  167. Latest developments in the upconversion nanotechnology for the rapid detection of food safety: A review
  168. Strategic applications of nano-fertilizers for sustainable agriculture: Benefits and bottlenecks
  169. Molecular dynamics application of cocrystal energetic materials: A review
  170. Synthesis and application of nanometer hydroxyapatite in biomedicine
  171. Cutting-edge development in waste-recycled nanomaterials for energy storage and conversion applications
  172. Biological applications of ternary quantum dots: A review
  173. Nanotherapeutics for hydrogen sulfide-involved treatment: An emerging approach for cancer therapy
  174. Application of antibacterial nanoparticles in orthodontic materials
  175. Effect of natural-based biological hydrogels combined with growth factors on skin wound healing
  176. Nanozymes – A route to overcome microbial resistance: A viewpoint
  177. Recent developments and applications of smart nanoparticles in biomedicine
  178. Contemporary review on carbon nanotube (CNT) composites and their impact on multifarious applications
  179. Interfacial interactions and reinforcing mechanisms of cellulose and chitin nanomaterials and starch derivatives for cement and concrete strength and durability enhancement: A review
  180. Diamond-like carbon films for tribological modification of rubber
  181. Layered double hydroxides (LDHs) modified cement-based materials: A systematic review
  182. Recent research progress and advanced applications of silica/polymer nanocomposites
  183. Modeling of supramolecular biopolymers: Leading the in silico revolution of tissue engineering and nanomedicine
  184. Recent advances in perovskites-based optoelectronics
  185. Biogenic synthesis of palladium nanoparticles: New production methods and applications
  186. A comprehensive review of nanofluids with fractional derivatives: Modeling and application
  187. Electrospinning of marine polysaccharides: Processing and chemical aspects, challenges, and future prospects
  188. Electrohydrodynamic printing for demanding devices: A review of processing and applications
  189. Rapid Communications
  190. Structural material with designed thermal twist for a simple actuation
  191. Recent advances in photothermal materials for solar-driven crude oil adsorption
Readers are also interested in:
https://doi.org/10.1515/ntrev-2022-0124
Keywords for this article
cocrystal; energetic materials; molecular dynamics
Creative Commons
BY 4.0

Articles in the same Issue

  1. Research Articles
  2. Theoretical and experimental investigation of MWCNT dispersion effect on the elastic modulus of flexible PDMS/MWCNT nanocomposites
  3. Mechanical, morphological, and fracture-deformation behavior of MWCNTs-reinforced (Al–Cu–Mg–T351) alloy cast nanocomposites fabricated by optimized mechanical milling and powder metallurgy techniques
  4. Flammability and physical stability of sugar palm crystalline nanocellulose reinforced thermoplastic sugar palm starch/poly(lactic acid) blend bionanocomposites
  5. Glutathione-loaded non-ionic surfactant niosomes: A new approach to improve oral bioavailability and hepatoprotective efficacy of glutathione
  6. Relationship between mechano-bactericidal activity and nanoblades density on chemically strengthened glass
  7. In situ regulation of microstructure and microwave-absorbing properties of FeSiAl through HNO3 oxidation
  8. Research on a mechanical model of magnetorheological fluid different diameter particles
  9. Nanomechanical and dynamic mechanical properties of rubber–wood–plastic composites
  10. Investigative properties of CeO2 doped with niobium: A combined characterization and DFT studies
  11. Miniaturized peptidomimetics and nano-vesiculation in endothelin types through probable nano-disk formation and structure property relationships of endothelins’ fragments
  12. N/S co-doped CoSe/C nanocubes as anode materials for Li-ion batteries
  13. Synergistic effects of halloysite nanotubes with metal and phosphorus additives on the optimal design of eco-friendly sandwich panels with maximum flame resistance and minimum weight
  14. Octreotide-conjugated silver nanoparticles for active targeting of somatostatin receptors and their application in a nebulized rat model
  15. Controllable morphology of Bi2S3 nanostructures formed via hydrothermal vulcanization of Bi2O3 thin-film layer and their photoelectrocatalytic performances
  16. Development of (−)-epigallocatechin-3-gallate-loaded folate receptor-targeted nanoparticles for prostate cancer treatment
  17. Enhancement of the mechanical properties of HDPE mineral nanocomposites by filler particles modulation of the matrix plastic/elastic behavior
  18. Effect of plasticizers on the properties of sugar palm nanocellulose/cinnamon essential oil reinforced starch bionanocomposite films
  19. Optimization of nano coating to reduce the thermal deformation of ball screws
  20. Preparation of efficient piezoelectric PVDF–HFP/Ni composite films by high electric field poling
  21. MHD dissipative Casson nanofluid liquid film flow due to an unsteady stretching sheet with radiation influence and slip velocity phenomenon
  22. Effects of nano-SiO2 modification on rubberised mortar and concrete with recycled coarse aggregates
  23. Mechanical and microscopic properties of fiber-reinforced coal gangue-based geopolymer concrete
  24. Effect of morphology and size on the thermodynamic stability of cerium oxide nanoparticles: Experiment and molecular dynamics calculation
  25. Mechanical performance of a CFRP composite reinforced via gelatin-CNTs: A study on fiber interfacial enhancement and matrix enhancement
  26. A practical review over surface modification, nanopatterns, emerging materials, drug delivery systems, and their biophysiochemical properties for dental implants: Recent progresses and advances
  27. HTR: An ultra-high speed algorithm for cage recognition of clathrate hydrates
  28. Effects of microalloying elements added by in situ synthesis on the microstructure of WCu composites
  29. A highly sensitive nanobiosensor based on aptamer-conjugated graphene-decorated rhodium nanoparticles for detection of HER2-positive circulating tumor cells
  30. Progressive collapse performance of shear strengthened RC frames by nano CFRP
  31. Core–shell heterostructured composites of carbon nanotubes and imine-linked hyperbranched polymers as metal-free Li-ion anodes
  32. A Galerkin strategy for tri-hybridized mixture in ethylene glycol comprising variable diffusion and thermal conductivity using non-Fourier’s theory
  33. Simple models for tensile modulus of shape memory polymer nanocomposites at ambient temperature
  34. Preparation and morphological studies of tin sulfide nanoparticles and use as efficient photocatalysts for the degradation of rhodamine B and phenol
  35. Polyethyleneimine-impregnated activated carbon nanofiber composited graphene-derived rice husk char for efficient post-combustion CO2 capture
  36. Electrospun nanofibers of Co3O4 nanocrystals encapsulated in cyclized-polyacrylonitrile for lithium storage
  37. Pitting corrosion induced on high-strength high carbon steel wire in high alkaline deaerated chloride electrolyte
  38. Formulation of polymeric nanoparticles loaded sorafenib; evaluation of cytotoxicity, molecular evaluation, and gene expression studies in lung and breast cancer cell lines
  39. Engineered nanocomposites in asphalt binders
  40. Influence of loading voltage, domain ratio, and additional load on the actuation of dielectric elastomer
  41. Thermally induced hex-graphene transitions in 2D carbon crystals
  42. The surface modification effect on the interfacial properties of glass fiber-reinforced epoxy: A molecular dynamics study
  43. Molecular dynamics study of deformation mechanism of interfacial microzone of Cu/Al2Cu/Al composites under tension
  44. Nanocolloid simulators of luminescent solar concentrator photovoltaic windows
  45. Compressive strength and anti-chloride ion penetration assessment of geopolymer mortar merging PVA fiber and nano-SiO2 using RBF–BP composite neural network
  46. Effect of 3-mercapto-1-propane sulfonate sulfonic acid and polyvinylpyrrolidone on the growth of cobalt pillar by electrodeposition
  47. Dynamics of convective slippery constraints on hybrid radiative Sutterby nanofluid flow by Galerkin finite element simulation
  48. Preparation of vanadium by the magnesiothermic self-propagating reduction and process control
  49. Microstructure-dependent photoelectrocatalytic activity of heterogeneous ZnO–ZnS nanosheets
  50. Cytotoxic and pro-inflammatory effects of molybdenum and tungsten disulphide on human bronchial cells
  51. Improving recycled aggregate concrete by compression casting and nano-silica
  52. Chemically reactive Maxwell nanoliquid flow by a stretching surface in the frames of Newtonian heating, nonlinear convection and radiative flux: Nanopolymer flow processing simulation
  53. Nonlinear dynamic and crack behaviors of carbon nanotubes-reinforced composites with various geometries
  54. Biosynthesis of copper oxide nanoparticles and its therapeutic efficacy against colon cancer
  55. Synthesis and characterization of smart stimuli-responsive herbal drug-encapsulated nanoniosome particles for efficient treatment of breast cancer
  56. Homotopic simulation for heat transport phenomenon of the Burgers nanofluids flow over a stretching cylinder with thermal convective and zero mass flux conditions
  57. Incorporation of copper and strontium ions in TiO2 nanotubes via dopamine to enhance hemocompatibility and cytocompatibility
  58. Mechanical, thermal, and barrier properties of starch films incorporated with chitosan nanoparticles
  59. Mechanical properties and microstructure of nano-strengthened recycled aggregate concrete
  60. Glucose-responsive nanogels efficiently maintain the stability and activity of therapeutic enzymes
  61. Tunning matrix rheology and mechanical performance of ultra-high performance concrete using cellulose nanofibers
  62. Flexible MXene/copper/cellulose nanofiber heat spreader films with enhanced thermal conductivity
  63. Promoted charge separation and specific surface area via interlacing of N-doped titanium dioxide nanotubes on carbon nitride nanosheets for photocatalytic degradation of Rhodamine B
  64. Elucidating the role of silicon dioxide and titanium dioxide nanoparticles in mitigating the disease of the eggplant caused by Phomopsis vexans, Ralstonia solanacearum, and root-knot nematode Meloidogyne incognita
  65. An implication of magnetic dipole in Carreau Yasuda liquid influenced by engine oil using ternary hybrid nanomaterial
  66. Robust synthesis of a composite phase of copper vanadium oxide with enhanced performance for durable aqueous Zn-ion batteries
  67. Tunning self-assembled phases of bovine serum albumin via hydrothermal process to synthesize novel functional hydrogel for skin protection against UVB
  68. A comparative experimental study on damping properties of epoxy nanocomposite beams reinforced with carbon nanotubes and graphene nanoplatelets
  69. Lightweight and hydrophobic Ni/GO/PVA composite aerogels for ultrahigh performance electromagnetic interference shielding
  70. Research on the auxetic behavior and mechanical properties of periodically rotating graphene nanostructures
  71. Repairing performances of novel cement mortar modified with graphene oxide and polyacrylate polymer
  72. Closed-loop recycling and fabrication of hydrophilic CNT films with high performance
  73. Design of thin-film configuration of SnO2–Ag2O composites for NO2 gas-sensing applications
  74. Study on stress distribution of SiC/Al composites based on microstructure models with microns and nanoparticles
  75. PVDF green nanofibers as potential carriers for improving self-healing and mechanical properties of carbon fiber/epoxy prepregs
  76. Osteogenesis capability of three-dimensionally printed poly(lactic acid)-halloysite nanotube scaffolds containing strontium ranelate
  77. Silver nanoparticles induce mitochondria-dependent apoptosis and late non-canonical autophagy in HT-29 colon cancer cells
  78. Preparation and bonding mechanisms of polymer/metal hybrid composite by nano molding technology
  79. Damage self-sensing and strain monitoring of glass-reinforced epoxy composite impregnated with graphene nanoplatelet and multiwalled carbon nanotubes
  80. Thermal analysis characterisation of solar-powered ship using Oldroyd hybrid nanofluids in parabolic trough solar collector: An optimal thermal application
  81. Pyrene-functionalized halloysite nanotubes for simultaneously detecting and separating Hg(ii) in aqueous media: A comprehensive comparison on interparticle and intraparticle excimers
  82. Fabrication of self-assembly CNT flexible film and its piezoresistive sensing behaviors
  83. Thermal valuation and entropy inspection of second-grade nanoscale fluid flow over a stretching surface by applying Koo–Kleinstreuer–Li relation
  84. Mechanical properties and microstructure of nano-SiO2 and basalt-fiber-reinforced recycled aggregate concrete
  85. Characterization and tribology performance of polyaniline-coated nanodiamond lubricant additives
  86. Combined impact of Marangoni convection and thermophoretic particle deposition on chemically reactive transport of nanofluid flow over a stretching surface
  87. Spark plasma extrusion of binder free hydroxyapatite powder
  88. An investigation on thermo-mechanical performance of graphene-oxide-reinforced shape memory polymer
  89. Effect of nanoadditives on the novel leather fiber/recycled poly(ethylene-vinyl-acetate) polymer composites for multifunctional applications: Fabrication, characterizations, and multiobjective optimization using central composite design
  90. Design selection for a hemispherical dimple core sandwich panel using hybrid multi-criteria decision-making methods
  91. Improving tensile strength and impact toughness of plasticized poly(lactic acid) biocomposites by incorporating nanofibrillated cellulose
  92. Green synthesis of spinel copper ferrite (CuFe2O4) nanoparticles and their toxicity
  93. The effect of TaC and NbC hybrid and mono-nanoparticles on AA2024 nanocomposites: Microstructure, strengthening, and artificial aging
  94. Excited-state geometry relaxation of pyrene-modified cellulose nanocrystals under UV-light excitation for detecting Fe3+
  95. Effect of CNTs and MEA on the creep of face-slab concrete at an early age
  96. Effect of deformation conditions on compression phase transformation of AZ31
  97. Application of MXene as a new generation of highly conductive coating materials for electromembrane-surrounded solid-phase microextraction
  98. A comparative study of the elasto-plastic properties for ceramic nanocomposites filled by graphene or graphene oxide nanoplates
  99. Encapsulation strategies for improving the biological behavior of CdS@ZIF-8 nanocomposites
  100. Biosynthesis of ZnO NPs from pumpkin seeds’ extract and elucidation of its anticancer potential against breast cancer
  101. Preliminary trials of the gold nanoparticles conjugated chrysin: An assessment of anti-oxidant, anti-microbial, and in vitro cytotoxic activities of a nanoformulated flavonoid
  102. Effect of micron-scale pores increased by nano-SiO2 sol modification on the strength of cement mortar
  103. Fractional simulations for thermal flow of hybrid nanofluid with aluminum oxide and titanium oxide nanoparticles with water and blood base fluids
  104. The effect of graphene nano-powder on the viscosity of water: An experimental study and artificial neural network modeling
  105. Development of a novel heat- and shear-resistant nano-silica gelling agent
  106. Characterization, biocompatibility and in vivo of nominal MnO2-containing wollastonite glass-ceramic
  107. Entropy production simulation of second-grade magnetic nanomaterials flowing across an expanding surface with viscidness dissipative flux
  108. Enhancement in structural, morphological, and optical properties of copper oxide for optoelectronic device applications
  109. Aptamer-functionalized chitosan-coated gold nanoparticle complex as a suitable targeted drug carrier for improved breast cancer treatment
  110. Performance and overall evaluation of nano-alumina-modified asphalt mixture
  111. Analysis of pure nanofluid (GO/engine oil) and hybrid nanofluid (GO–Fe3O4/engine oil): Novel thermal and magnetic features
  112. Synthesis of Ag@AgCl modified anatase/rutile/brookite mixed phase TiO2 and their photocatalytic property
  113. Mechanisms and influential variables on the abrasion resistance hydraulic concrete
  114. Synergistic reinforcement mechanism of basalt fiber/cellulose nanocrystals/polypropylene composites
  115. Achieving excellent oxidation resistance and mechanical properties of TiB2–B4C/carbon aerogel composites by quick-gelation and mechanical mixing
  116. Microwave-assisted sol–gel template-free synthesis and characterization of silica nanoparticles obtained from South African coal fly ash
  117. Pulsed laser-assisted synthesis of nano nickel(ii) oxide-anchored graphitic carbon nitride: Characterizations and their potential antibacterial/anti-biofilm applications
  118. Effects of nano-ZrSi2 on thermal stability of phenolic resin and thermal reusability of quartz–phenolic composites
  119. Benzaldehyde derivatives on tin electroplating as corrosion resistance for fabricating copper circuit
  120. Mechanical and heat transfer properties of 4D-printed shape memory graphene oxide/epoxy acrylate composites
  121. Coupling the vanadium-induced amorphous/crystalline NiFe2O4 with phosphide heterojunction toward active oxygen evolution reaction catalysts
  122. Graphene-oxide-reinforced cement composites mechanical and microstructural characteristics at elevated temperatures
  123. Gray correlation analysis of factors influencing compressive strength and durability of nano-SiO2 and PVA fiber reinforced geopolymer mortar
  124. Preparation of layered gradient Cu–Cr–Ti alloy with excellent mechanical properties, thermal stability, and electrical conductivity
  125. Recovery of Cr from chrome-containing leather wastes to develop aluminum-based composite material along with Al2O3 ceramic particles: An ingenious approach
  126. Mechanisms of the improved stiffness of flexible polymers under impact loading
  127. Anticancer potential of gold nanoparticles (AuNPs) using a battery of in vitro tests
  128. Review Articles
  129. Proposed approaches for coronaviruses elimination from wastewater: Membrane techniques and nanotechnology solutions
  130. Application of Pickering emulsion in oil drilling and production
  131. The contribution of microfluidics to the fight against tuberculosis
  132. Graphene-based biosensors for disease theranostics: Development, applications, and recent advancements
  133. Synthesis and encapsulation of iron oxide nanorods for application in magnetic hyperthermia and photothermal therapy
  134. Contemporary nano-architectured drugs and leads for ανβ3 integrin-based chemotherapy: Rationale and retrospect
  135. State-of-the-art review of fabrication, application, and mechanical properties of functionally graded porous nanocomposite materials
  136. Insights on magnetic spinel ferrites for targeted drug delivery and hyperthermia applications
  137. A review on heterogeneous oxidation of acetaminophen based on micro and nanoparticles catalyzed by different activators
  138. Early diagnosis of lung cancer using magnetic nanoparticles-integrated systems
  139. Advances in ZnO: Manipulation of defects for enhancing their technological potentials
  140. Efficacious nanomedicine track toward combating COVID-19
  141. A review of the design, processes, and properties of Mg-based composites
  142. Green synthesis of nanoparticles for varied applications: Green renewable resources and energy-efficient synthetic routes
  143. Two-dimensional nanomaterial-based polymer composites: Fundamentals and applications
  144. Recent progress and challenges in plasmonic nanomaterials
  145. Apoptotic cell-derived micro/nanosized extracellular vesicles in tissue regeneration
  146. Electronic noses based on metal oxide nanowires: A review
  147. Framework materials for supercapacitors
  148. An overview on the reproductive toxicity of graphene derivatives: Highlighting the importance
  149. Antibacterial nanomaterials: Upcoming hope to overcome antibiotic resistance crisis
  150. Research progress of carbon materials in the field of three-dimensional printing polymer nanocomposites
  151. A review of atomic layer deposition modelling and simulation methodologies: Density functional theory and molecular dynamics
  152. Recent advances in the preparation of PVDF-based piezoelectric materials
  153. Recent developments in tensile properties of friction welding of carbon fiber-reinforced composite: A review
  154. Comprehensive review of the properties of fly ash-based geopolymer with additive of nano-SiO2
  155. Perspectives in biopolymer/graphene-based composite application: Advances, challenges, and recommendations
  156. Graphene-based nanocomposite using new modeling molecular dynamic simulations for proposed neutralizing mechanism and real-time sensing of COVID-19
  157. Nanotechnology application on bamboo materials: A review
  158. Recent developments and future perspectives of biorenewable nanocomposites for advanced applications
  159. Nanostructured lipid carrier system: A compendium of their formulation development approaches, optimization strategies by quality by design, and recent applications in drug delivery
  160. 3D printing customized design of human bone tissue implant and its application
  161. Design, preparation, and functionalization of nanobiomaterials for enhanced efficacy in current and future biomedical applications
  162. A brief review of nanoparticles-doped PEDOT:PSS nanocomposite for OLED and OPV
  163. Nanotechnology interventions as a putative tool for the treatment of dental afflictions
  164. Recent advancements in metal–organic frameworks integrating quantum dots (QDs@MOF) and their potential applications
  165. A focused review of short electrospun nanofiber preparation techniques for composite reinforcement
  166. Microstructural characteristics and nano-modification of interfacial transition zone in concrete: A review
  167. Latest developments in the upconversion nanotechnology for the rapid detection of food safety: A review
  168. Strategic applications of nano-fertilizers for sustainable agriculture: Benefits and bottlenecks
  169. Molecular dynamics application of cocrystal energetic materials: A review
  170. Synthesis and application of nanometer hydroxyapatite in biomedicine
  171. Cutting-edge development in waste-recycled nanomaterials for energy storage and conversion applications
  172. Biological applications of ternary quantum dots: A review
  173. Nanotherapeutics for hydrogen sulfide-involved treatment: An emerging approach for cancer therapy
  174. Application of antibacterial nanoparticles in orthodontic materials
  175. Effect of natural-based biological hydrogels combined with growth factors on skin wound healing
  176. Nanozymes – A route to overcome microbial resistance: A viewpoint
  177. Recent developments and applications of smart nanoparticles in biomedicine
  178. Contemporary review on carbon nanotube (CNT) composites and their impact on multifarious applications
  179. Interfacial interactions and reinforcing mechanisms of cellulose and chitin nanomaterials and starch derivatives for cement and concrete strength and durability enhancement: A review
  180. Diamond-like carbon films for tribological modification of rubber
  181. Layered double hydroxides (LDHs) modified cement-based materials: A systematic review
  182. Recent research progress and advanced applications of silica/polymer nanocomposites
  183. Modeling of supramolecular biopolymers: Leading the in silico revolution of tissue engineering and nanomedicine
  184. Recent advances in perovskites-based optoelectronics
  185. Biogenic synthesis of palladium nanoparticles: New production methods and applications
  186. A comprehensive review of nanofluids with fractional derivatives: Modeling and application
  187. Electrospinning of marine polysaccharides: Processing and chemical aspects, challenges, and future prospects
  188. Electrohydrodynamic printing for demanding devices: A review of processing and applications
  189. Rapid Communications
  190. Structural material with designed thermal twist for a simple actuation
  191. Recent advances in photothermal materials for solar-driven crude oil adsorption
Sign up now to receive a 20% welcome discount
Institutional Access
How does access work?
Have an idea on how to improve our website?
Please write us.
© 2025 De Gruyter Brill
Downloaded on 21.9.2025 from https://www.degruyterbrill.com/document/doi/10.1515/ntrev-2022-0124/html?srsltid=AfmBOorh3HWM5z8sx4FmnGsYRejt0qxNqkxhYG8w8ftla9YOZMOIdr1W
Scroll to top button