Startseite Thermally induced hex-graphene transitions in 2D carbon crystals
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Thermally induced hex-graphene transitions in 2D carbon crystals

  • Ran Fu , Yihua Xu , Yisi Liu , Yanwen Lin , Ke Xu , Yuanhao Chang , Yuequn Fu , Zhisen Zhang und Jianyang Wu EMAIL logo
Veröffentlicht/Copyright: 7. März 2022
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Nanotechnology Reviews
Aus der Zeitschrift Nanotechnology Reviews Band 11 Heft 1

Abstract

Resourceful beyond-graphene two-dimensional (2D) carbon crystals have been proposed/synthesized; however, the fundamental knowledge of their melting thermodynamics remains lacking. Here, the structural and thermodynamic properties of nine contemporary 2D carbon crystals upon heating are investigated using first-principle-based ReaxFF molecular dynamics simulations. Those 2D carbon crystals show distinct evolution of energetic and Lindemann index that distinguish their thermal stabilities. There are two or three critical temperatures at which structural transformation occurs for non-hexagon-contained 2D carbon allotropes. Analysis of polygons reveals that non-hexagon-contained 2D carbon crystals show thermally induced hex-graphene transitions via mechanisms such as bond rotations, dissociation, and reformation of bonds. The study provides new insights into the thermodynamics and pyrolysis chemistry of 2D carbon materials, as well as structural transitions, which is of great importance in the synthesis and application of 2D materials in high-temperature processing and environment.

Keywords: 2D carbon crystals; thermal properties; structural transformations; melting; molecular dynamics

1 Introduction

Carbon is a unique element because it plays a crucial role in the chemistry of living things. It has an electron configuration of 1s22s22p2, enabling to form diverse sp n (n = 1, 2, 3)-hybrid bonds. As a result, a variety of carbon allotropes form, for example, three-dimensional (3D) diamond and graphite found since prehistoric times and low-dimensional carbon buckyballs [1], carbine [2], carbon nanotubes (CNTs) [3], and graphene [4] discovered in the last decades.

Remarkably, graphene ushers a new era of two-dimensional (2D) materials. It is a quasi 2D monolayered structure of carbon atoms that has attracted particular attention due to its unique electronic properties [5], as well as its outstanding strength, elasticity, and flexibility [6]. As an example, due to the fact that rather high energy of around 5.0 eV is required to break a sp2-hybrid C–C bond of graphene [7], it exhibits excellent resistance to mechanical and thermal actions suggesting its extremely high fusing degree. This mainly stems from the arrangement of the sp2-hybrid carbon atoms in a hexagonal honeycomb structure [8]. Beyond graphene, there are other 2D materials such as 2D MoS2 [9,10,11,12,13,14,15] and 2D SiC [16] that have also attracted great attentions due to their unique mechanical properties [12,17,18], electrical conductivity [9], and thermal stability [16,19].

Recently, a large number of 2D periodic carbon allotropes consisting of diverse carbon polygons have been predicted. For instance, Terrones et al. [20] proposed three 2D carbon allotropes, named rectangular haeckelite (R-haeckelite), hexagonal haeckelite (H-haeckelite), and oblique haeckelite (O-haeckelite), respectively. The three haeckelites are composed of sp2-carbon pentagons, hexagons, and heptagons, but show different arrangements of those polygons. Wang et al. [21] designed another 2D carbon allotrope, termed as phagraphene, also composed of pentagons, hexagons, and heptagons. Mandal et al. [22] and Sharma et al. [23] predicted two 2D carbon crystals consisting of pentagons, hexagons, and octagons, termed as HOP-graphene and penta-hexoctite [21,22,23,24], respectively. In addition, two other 2D carbon crystals, named T-graphene and S-graphene comprising tetragons and octagons, have been proposed [24,25]. Recently, Zhang et al. [26] refreshed a novel 2D carbon crystal from T12-carbon, termed as penta-graphene, which consists only of pentagonal rings. Interestingly, carbon atoms in penta-graphene are sp2- or sp3-hybridized, while the abovementioned 2D carbon allotropes only contain sp2-carbon atoms.

Moreover, the properties of those 2D carbon allotropes have also been investigated. Electronically, the family of haeckelites, phagraphene, HOP-graphene, penta-hexoctite, and T-graphene exhibits metallic behavior [20,21,23], while S-graphene shows semi-metallic properties [27,28,29]. Intriguingly, unlike graphene, penta-graphene is an indirect semiconductor with a band gap of 3.25 eV [26]. Mechanically, they show high in-plane stiffness and tensile strength [20,23,30,31,32]. As an example, penta-graphene possesses in-plane Young’s modulus of around 263 GPa nm which is over two-thirds of that of graphene (345 GPa nm) [26,33]. More interestingly, penta-graphene exhibits in-plane negative Poisson’s ratio, namely auxetic behavior, originating from planar tension-induced de-wrinkling mechanism [23,26,34].

Besides, the behaviors of carbon crystals at elevated temperatures are a crucial piece of knowledge for their formation mechanisms and applications; however, they are still very limited [29,35]. As is known, the thermal characteristics of materials are greatly dominated by the atomic structural arrangements [36]. Understanding the thermodynamics and structural transition of 2D carbon crystals is critical for developing novel carbon-based platforms for emerging nanotechnological applications in hash conditions such as high-temperature processing and environments. To this end, the objective of this work is to reveal the thermal properties of the abovementioned 2D carbon allotropes (Figure 1) with distinct atomic arrangements in terms of melting and thermodynamics by first-principle-based ReaxFF molecular dynamics (MD) simulations. This study provides critical insights into the melting thermodynamics and pyrolysis chemistry of 2D carbon crystals, which sheds light on the synthesis and applications of 2D carbon allotropes and offers guidance for heat-resistant composite designs by 2D carbon crystals.

Figure 1 Top views of atomic models of graphene, penta-graphene, penta-hexoctite, HOP-graphene, H-haeckelite, O-haeckelite, R-haeckelite, T-graphene, and S-graphene.
Figure 1

Top views of atomic models of graphene, penta-graphene, penta-hexoctite, HOP-graphene, H-haeckelite, O-haeckelite, R-haeckelite, T-graphene, and S-graphene.

2 Methodology

2.1 Forcefield

In this study, the first-principle-based ReaxFF potential [37] is used to describe the interatomic interactions of 2D carbon allotropes. This ReaxFF forcefield comprises of three potential terms, namely bond-order-dependent covalent interaction, nonbonded standard Coulomb and Morse interaction terms. As a result, such forcefield is capable of mimicking chemical reactions of simulation systems during MD calculations, such as dissociation and formation of covalent bonds. Moreover, previous studies showed that the ReaxFF potential could accurately predict the chemical and mechanical behavior of various carbon-based structures [8,38,39,40,41,42]. Here, the version of ReaxFFC-2013 potential developed by Srinivasan et al. [43] is adopted to predict the thermal properties of graphene and its allotropes. The ReaxFFC-2013 was developed on the basis of DFT data for equations of state of sp2-graphite and sp3-diamond, as well as formation energies of a variety of defects in graphene, fullerene, and amorphous carbon phases [43]. As a result, the ReaxFFC-2013 is capable of mimicking the chemistry and dynamics of carbon condensed phases, for example, thermal decompositions and C–C bond formation of hydrocarbons like graphene and fullerene. The similarity between graphene and its allotropes (penta-graphene, penta-hexoctite, HOP-graphene, H-haeckelite, O-haeckelite, R-haeckelite, T-graphene, and S-graphene) considered in this study indicates that the ReaxFFC-2013 potential should be capable of predicting their thermal and chemical properties.

2.2 MD simulations

Initially, each 2D carbon crystal is quasi-statically relaxed to a local minimum-energy configuration through the conjugate gradient method, where the convergence tolerances of energy and force are 1.0  ×  10−4 kcal/mol and 1.0  ×  10−4 kcal/(mol Å), respectively. Subsequently, the as-optimized sample is relaxed for 10 ps at zero pressure and temperature of 10 K under NPT (constant number of particles, constant volume, and constant temperature) ensemble. Lastly, the as-relaxed sample is gradually heated to an extremely high temperature of 7,000 K from 10 K by 7,000,000 MD steps, namely a constant heating rate of around 0.00986 K/fs. Periodic boundary conditions (PBCs) are imposed in the two planar directions of 2D carbon crystals to mimic infinite sheet, while non-PBC is applied in the off-plane direction. Such settings avoid any spurious boundary effects. The velocity–Verlet integration algorithm with a small timestep of 0.1 fs is used to integrate Newton’s motions in the MD simulations. All MD calculations are carried out using the Large-scale Atomic-Molecular Massively Parallel Simulator software package.

2.3 Lindemann index (LI)

It is well-known that the root-mean-square relative bond-length variance, termed as LI [44,45], is a reasonable and effective method to estimate the melting temperature of diverse materials, such as 3D bulk materials, nanoclusters [46], and 2D systems [47]. In this study, the distance-fluctuation of the LI is adopted to identify the melting temperature of our investigated 2D carbon crystals. For a system composed of N atoms, the local LI for the ith atom in the system is calculated as follows [48,49]:

(1) q i = 1 N − 1 ∑ j ( j ≠ i ) 〈 r i j 2 〉 T − 〈 r i j 〉 T 2 〈 r i j 〉 T ,

and the average LI of the system is determined by

(2) Q = 1 N ∑ i q i ,

where r i j is the distance between the ith and jth atoms, N is the number of atoms, and 〈 r i j 〉 T represents the global average distance of the ith and jth atoms at given temperature.

2.4 Polygon statistics

For structural characterization of 2D carbon crystals upon heating, their microstructure features of carbon polygons can be examined by exact geometric methods for capturing structural transformations. In this study, by means of the “shortest path ring” algorithm developed by Franzblau [50], a variety of carbon polygons ranging from trigon to decagon in our investigated 2D carbon structures upon heating are recognized on the assumption that the minimum and maximum carbon–carbon bond distances are 1.2 and 1.9 Å [8,38], respectively.

3 Results and discussion

3.1 Energetics

Figure 2 shows the evolution of potential energy per atom (E) of the nine 2D carbon crystals as a function of temperature (T). Apparently, all 2D carbon structures show unique E–T curves. For graphene, the curve is described by that E increases linearly at low T region, but starts to positively deviate from the linear behavior approaching T of around 5,000 K, and finally rises sharply when over around 5,600 K. For structures of penta-hexoctite, the haeckelite family, and T-graphene, they show similar nonlinear characteristics of E–T curves. Within low T regions, E increases linearly with increasing T. Upon heating at intermediate T of around 2,000–3,500 K (depending on the type of 2D carbon structures), E starts to negatively deviate the linear behavior, conflicting with the case of graphene. When T is increased to critical values, there is a turning point in E. Above which, E of H- and R-haeckelites becomes much less increased with increasing T, while penta-hexoctite, O-haeckelite, and T-graphene show a sharp decrease in the E within finite T regimes. Those indicate the occurrence of large-scale structural transformations. Thereafter, E increases nonlinearly for those structures within finite T regimes, followed by rapid increases in the E at high T. As for the 2D carbon crystal of HOP-graphene, its curve is primarily characterized by a number of turning points within the T region of around 2,400–4,600 K, implying step-by-step structural transformations. With regard to 2D carbon crystals of penta-graphene and S-graphene who possess the highest E at ground state; however, their E–T curves are highlighted by double drops of E at two critical T. This signifies the thermally induced occurrence of two obvious structural transitions in penta-graphene and S-graphene.

Figure 2 Variations in the potential energy (E) per atom with temperature for 2D carbon crystals of (a) graphene and penta-graphene; (b) penta-hexoctite and HOP-graphene; (c) H-, O-, and R-haeckelites; and (d) T-graphene and S-graphene, respectively.
Figure 2

Variations in the potential energy (E) per atom with temperature for 2D carbon crystals of (a) graphene and penta-graphene; (b) penta-hexoctite and HOP-graphene; (c) H-, O-, and R-haeckelites; and (d) T-graphene and S-graphene, respectively.

3.2 LI

LI is a critical indicator in revealing the microstructural changes of materials. Figure 3 shows the average LI of the nine 2D carbon allotropes as a function of T. Based on the characteristics of LI–T curves, three groups of 2D carbon allotropes can be roughly classified. The first group can be represented by graphene, HOP-graphene and H-haeckelite. For this group, the LI–T curves are smooth throughout and are described by that the LI increases linearly with low T region, but then positively deviates from the linear behavior and eventually increases steeply. In terms of the intermediate deviation region, they are sorted as H-haeckelite > HOP-graphene > graphene. The second group consists of 2D carbon crystals of penta-hexoctite, O-haeckelite, R-haeckelite, T- and S-graphene. The LI–T curves of this group are primarily characterized by that there are two critical T at which the increase in LI becomes much more significant. This suggests that those 2D carbon crystals undergo two distinct thermally induced structural changes during the whole heating process. Remarkably, S-graphene shows fluctuation in the LI within the intermediate T region, indicating complex structural transformations. The last group is represented by a 2D carbon crystal of penta-graphene. The LI–T curve of penta-graphene is characterized by four distinct stages in the change of LI. In stage I, LI linearly decreases within the extremely low T region. In stage II, reduction in the LI becomes less pronounced. In stage III, LI suddenly increases, indicating the occurrence of large-scale structural transformations. In the last stage, LI increases nonlinearly and the increase in the LI becomes more significant with increasing T, which is similar to the whole curves of the first group.

Figure 3 Temperature dependence of average LI for (a) graphene and penta-graphene; (b) penta-hexoctite and HOP-graphene; (c) H-, O-, and R-haeckelites; and (d) T- and S-graphene, respectively.
Figure 3

Temperature dependence of average LI for (a) graphene and penta-graphene; (b) penta-hexoctite and HOP-graphene; (c) H-, O-, and R-haeckelites; and (d) T- and S-graphene, respectively.

3.3 Critical temperatures for structural destabilizations

As a result of the unique composition and arrangement of carbon polygons in the 2D carbon crystals, 1–3 inflection points that correspond to critical temperatures (T c) can be identified from the nonlinear E–T and LI–T curves depending on the structural type. The critical temperature (T c) of the 2D carbon crystals is quantitatively determined by the intersection T of the E–T and LI–T linear-part curves, as indicated by the dash lines in Figures 2 and 3. In this study, the last T c is referred to as the melting temperature (T m) of 2D carbon crystals. Previous studies showed that the LI of nanoparticles and homopolymers at melting temperature (T m) varies around 0.03–0.05 [48]. In our study of hexagon-dominated graphene, the value of LI is found to be 0.03 at T m, similar to hexagon-dominated one-dimensional CNTs [51], indicating the accuracy of T m by LI–T curve. Table 1 lists the T c of the nine 2D carbon crystals obtained from the E–T and LI–T curves. As is seen, graphene shows only one T c (T m) of around 5,628 and 5,568 K using the LI–T and E–T curves, respectively. Our predicted T m of graphene falls in the regime determined by previous studies [52,53,54] that reported the minimum and maximum T m of around 4,510 and 7,750 K, respectively, suggesting the reliability in predicting T m of 2D carbon crystals. As for penta-hexoctite, HOP-graphene, and H-, O,- and R-haeckelite, they exhibit two T c. The first T c varies from around 2,300 to 4,500 K, and in terms of the first T c, they are ranked as HOP-graphene > H-haeckelite > R-haeckelite > penta-hexoctite > O-haeckelite > T-graphene. This implies that tetragon in 2D carbon crystals is critical to reducing thermal stability. Whereas in terms of the second T c, they are sorted as O-haeckelite > penta-hexoctite > R-haeckelite > T-graphene > H-haeckelite > HOP-graphene, with minimum/maximum T c of around 4,798/5,339 K. Apparently, H-, R-, and O-haeckelites show distinct T c, although they are composed of pentagons, hexagons, and heptagons, indicative of the critical role of arrangement of polygons in T m of 2D carbon structures. More intriguingly, penta- and S-graphene present three T c, suggesting their complex structural transformations upon heating. In a nutshell, non-hexagon-contained 2D carbon crystals show low T m than hex-graphene and complex pyrolysis chemistry.

Table 1

Critical temperatures of 2D carbon crystals using LI and potential energy

2D carbon T c (K) ΔT (K)
By Lindemann index (LI) By potential energy (E)
Graphene 5,628 5,568 60
Penta-graphene 34/1,615/4,934 35/1,593/4,944 1/22/−10
Penta-hexoctite 3,335/5,025 3,288/5,017 47/8
HOP-graphene 4,441/4,798 4,443/4,826 −2/−28
H-haeckelite 3,832/4,852 3,842/4,884 −11/−32
O-haeckelite 3,273/5,339 3,224/5,309 49/30
R-haeckelite 3,534/4,914 3,494/4,943 40/29
T-graphene 2,332/4,892 2,318/4,924 14/32
S-graphene 1,670/2,720/4,918 1,646/2,724/4,894 24/−4/24

3.4 Thermally induced hex-graphene transitions

To quantitively understand their thermal instability, the number of various polygons in those 2D carbon crystals subjected to the heating process is countered, as shown in Figure 4. For graphene as reference (Figure 4a), the ring number – T curve is mainly featured with initial long stable plateau and then rapid deep drop of the hexagon number at high T, accompanied by slight increases of non-hexagons. This indicates that graphene is thermally destabilized primarily by the dissociation of hexagons.

Figure 4 Temperature dependence of the number of various polygons in (a) graphene, (b) penta-graphene, (c) penta-hexoctite, (d) HOP-graphene, (e) H-haeckelite, (f) O-haeckelite, (g) R-haeckelite, (h) T-graphene, and (i) S-graphene, respectively. C n (n = 3, 4 5, …, 11) indicates n-membered ring.
Figure 4

Temperature dependence of the number of various polygons in (a) graphene, (b) penta-graphene, (c) penta-hexoctite, (d) HOP-graphene, (e) H-haeckelite, (f) O-haeckelite, (g) R-haeckelite, (h) T-graphene, and (i) S-graphene, respectively. C n (n = 3, 4 5, …, 11) indicates n-membered ring.

For other 2D carbon crystals, there are unique variations in the number of polygons with temperature, strikingly differing from that in graphene. For penta-graphene (Figure 4b), its ring number – T curves are mainly characterized by that, as the heating T is over around 1,570 K, there is a sudden drop of the pentagon, accompanied by a sharp rising in the number of hexagon and heptagon, signifying instantaneous large-scale structural transformations from pentagon to hexagon + heptagon. With a further increase of T, there is a crossover in the number of hexagons, while the numbers of pentagon and heptagon monotonically decrease.

For penta-hexoctite (Figure 4c), it is observed from the curves that above critical T, the numbers of pentagon and octagon monotonically reduce, while the numbers of hexagon and heptagon initially increase but then decrease at high temperatures. Note that the transition in the change of the number of hexagon and heptagon occurs at different T. With regard to HOP-graphene (Figure 4d), it is uniquely found from the curves that above around 2,400 K, a two-step reduction in the number of pentagon is identified, whereas for the number of octagon, it initially increases, but then monotonically decreases. Concerning the haeckelite-based structures (Figure 4e–g) subjected to heating of high T, they are primarily involved in the nonlinear changes of the number of hexagon, pentagon, and heptagon, similar to the case of penta-graphene. Moreover, they show almost synchronous changes in the number of pentagon and heptagon, indicating the formation of pentagon–heptagon pair defects.

Remarkably, as displayed in Figure 4h and i, as a result of their composition of energetically unfavorable tetragon and octagon, T- and S-graphene show more complex changes in the polygons than other 2D carbon crystals. For example, above the critical temperature, besides the significant increases in the number of hexagons, pentagons, and heptagons, there is a considerable formation of trigon and nonagon as the rapid reduction in the number of native tetragon and octagon. Additionally, the number of the newly formed pentagon is larger than that of the newly formed heptagon, indicating that they are not purely pentagon–heptagon pair defects.

In a nutshell, excluding graphene, as indicated by the maximum peak of hexagons in the curves of Figure 4, non-hexagons contained 2D carbon crystals subjected to critical elevated T are dominated by the formation of hexagons (over 80%). This clearly demonstrates that thermally induced hex-graphene transitions are a key roadmap in the course of the pyrolysis of non-hexagon-contained 2D carbon crystals.

3.5 Atomistic origins in the thermally-induced structural transformations

To reveal their atomic origins in the thermally induced structural transformations, the evolution of molecular configurations of those 2D carbon crystals subjected to heating is captured. Based on the formation mechanisms of local polygons and the characteristics of microstructural changes, those 2D carbon crystals can be classified into several groups.

3.5.1 Graphene

Figure 5 shows the top-viewed snapshots of graphene at different T. Upon heating at the low T region, graphene is thermally characterized by local out-of-plane displacements, resulting in wrinkling morphology. At 5,000 K, graphene is an imperfect crystal with nucleation of a variety of non-hexagonal defects varying from tetragon to decagon. As the heating T reaches 5,400 K, more non-hexagons are generated and well-distributed in graphene. Once the heating T increases, a number of voids nucleate at non-hexagonal defects and further grow, resulting in the melting of graphene.

Figure 5 Top views of atomic structure of 2D graphene subjected to heating at eight different T. For enhanced observation of the thermally induced structural transformations, carbon atoms belonging to different polygonal rings from trigon to decagon are color-highlighted.
Figure 5

Top views of atomic structure of 2D graphene subjected to heating at eight different T. For enhanced observation of the thermally induced structural transformations, carbon atoms belonging to different polygonal rings from trigon to decagon are color-highlighted.

3.5.2 Penta-graphene

Figure 6a presents the top views of penta-graphene at eight different T. Note that at an extremely low T of around 34 K, penta-graphene is globally structurally transformed via sudden changes in bond configurations, resulting in global in-plane expansion and off-plane contraction in penta-graphene. At 1,580 K, sp2 + sp3 mixed penta-graphene is thermally destabilized by several local nucleations of sp2-polygons (mainly sp2-pentagon, sp2-hexagon, and sp2-heptagon). As illustrated in Figure 6b, nucleation of an sp2-hexagon occurs by dissociation of C(1)–C(2), C(3)–C(4), and C(1)–C(5) bonds and formation of C(1)–C(3) and C(1)–C(4) bonds, while an sp2-heptagon nucleates via breaking C(6)–C(7) and C(8)–C(9) bonds and formation of C(7)–C(8) bond. However, nucleation of a local polygon rapidly proceeds to cover all the surface of penta-graphene as the heating T approaches 1,730 K, achieving a second large-scale structural transformation to form an sp2-carbon sheet, consistent with the previous study [55]. With further increase of the heating T to around 4,900 K, the structural change is dominated by large-scale structural transitions of topological motifs from pentagon and heptagon to hexagon through the roadmap of dissociation of three bonds and formation of two bonds involved in a pentagon as indicated in Figure 6b. Finally, over 4,900 K, similar to graphene, the destabilization of the as-formed sheet through nucleation of voids and their growth due to thermal disintegration, resulting in the melting of penta-graphene.

Figure 6 Structural changes in penta-graphene subjected to heating. (a) Top views of penta-graphene at T varying from 1,000 to 5,100 K. For clarification of microstructural changes, carbon atoms in recognized polygonal rings from trigon to decagon are differently rendered. (b) Atomic illustration of nucleation of hexagon and heptagon from pentagon in the local region of penta-graphene, in which carbon atoms are number-ranked for identifying the microstructural transitions.
Figure 6

Structural changes in penta-graphene subjected to heating. (a) Top views of penta-graphene at T varying from 1,000 to 5,100 K. For clarification of microstructural changes, carbon atoms in recognized polygonal rings from trigon to decagon are differently rendered. (b) Atomic illustration of nucleation of hexagon and heptagon from pentagon in the local region of penta-graphene, in which carbon atoms are number-ranked for identifying the microstructural transitions.

3.5.3 Penta-hexoctite and HOP-graphene

Figure 7a and Figure S1a show snapshots of pentagon + hexagon + octagon contained penta-hexoctite and HOP-graphene subjected to heating, respectively. As is observed, both structures are thermally destabilized by the following stages. Initially, well-distributed local nucleation of non-native polygons occurs. However, the critical heating T of HOP-graphene responsible for such an event of microstructural change is higher than that of penta-hexoctite. In this stage, as a result of the structural changes, thermally induced buckling occurs in penta-hexoctite, as indicated by the inset of the snapshot at 3,500 K. Second, the thermally induced structural changes are dominated by the formation of hexagon accompanied by the local nucleation of non-native polygons. Third, as-nucleated pentagon and heptagon co-rearrange to form hexagons. In those above stages, “bond rotation” is the key mechanism in the large-scale structural transitions, as illustrated in Figure 7b and Figure S1b. As an example, the structural transitions of penta-hexoctite result from stepwise rotations of bonds shared by pentagon–pentagon, heptagon–octagon, and octagon–octagon, whereas for HOP-graphene, they are mainly from stepwise rotation of bonds shared by hexagon–hexagon and hexagon–heptagon. Lastly, as-formed sheets primarily composed of hexagons are thermally disintegrated at several sites.

Figure 7 Structural changes in penta-hexoctite under heating. (a) Top-viewed snapshots of penta-hexoctite at T from around 1,000–5,200 K. For eye-catching the microstructural changes, carbon atoms in polygonal rings from trigon to decagon are color-painted. (b) Atomic illustration of nucleation of hexagons from pentagons, hexagons, and octagons in a zoomed-in region of penta-hexoctite. Specifically, carbon atoms are number-ranked and arrows are marked for explaining the origins of microstructural transitions.
Figure 7

Structural changes in penta-hexoctite under heating. (a) Top-viewed snapshots of penta-hexoctite at T from around 1,000–5,200 K. For eye-catching the microstructural changes, carbon atoms in polygonal rings from trigon to decagon are color-painted. (b) Atomic illustration of nucleation of hexagons from pentagons, hexagons, and octagons in a zoomed-in region of penta-hexoctite. Specifically, carbon atoms are number-ranked and arrows are marked for explaining the origins of microstructural transitions.

3.5.4 H-, O- and R-haeckelites

Figure 8a and Figures (S2a and S3a) display top views of pentagon + hexagon + heptagon-dominated O-, H-, and R-haeckelites at different T, respectively. As is indicated, the thermally induced structural transformations of O-, H-, and R-haeckelites are described by initial scattered nucleation of hexagons, large-scale nucleation of hexagons, and disintegration. By comparison, O- and R-haeckelites show a higher rapid rate in the nucleation of hexagons than H-haeckelite during the heating process. As the nucleation of hexagons terminates, O- and R-haeckelites contain over 95% hexagon in the structures, indicating excellent thermally induced hex-graphene transition for their 2D crystals.

Figure 8 Structural changes in O-haeckelite upon heating. (a) Top views of O-haeckelite as the heating T increases from around 1,000 to 5,400 K. into melting phase. For eye-catching the thermally induced structural transformation in the O-haeckelite, carbon atoms in polygonal rings from trigon to decagon are differently rendered. (b) Atomic illustration of nucleation of hexagons from pentagons, hexagons, and heptagons in a local region of O-haeckelite. Particularly, some carbon atoms are number-ranked, and arrows are marked for revealing the origins of microstructural transitions.
Figure 8

Structural changes in O-haeckelite upon heating. (a) Top views of O-haeckelite as the heating T increases from around 1,000 to 5,400 K. into melting phase. For eye-catching the thermally induced structural transformation in the O-haeckelite, carbon atoms in polygonal rings from trigon to decagon are differently rendered. (b) Atomic illustration of nucleation of hexagons from pentagons, hexagons, and heptagons in a local region of O-haeckelite. Particularly, some carbon atoms are number-ranked, and arrows are marked for revealing the origins of microstructural transitions.

Figure 8b and Figures (S2b and S3b) show their representative local structural changes during the heating process. Similar to penta-hexoctite and HOP-graphene, the microstructural transitions in the family of haeckelites are mainly dominated by the “bond rotation” mechanisms. For example, in O-haeckelite, the structural transformations result from two-step rotation of bonds shared by hexagon–heptagon and heptagon–octagon, whereas in H-/R-haeckelite, they are mainly from one-step rotation of bonds shared by hexagon–heptagon/heptagon–heptagon. Such difference stems from the distinct arrangement of pentagons, hexagons, and heptagons in the sheets.

3.5.5 S-graphene and T-graphene

Figure 9a and Figure S4a display snapshots of tetragon + octagon dominated S- and T-graphene at different T, respectively. Because of the inhomogeneous arrangement of tetragons and octagons in the sheet, S-graphene shows strong thermally induced buckling morphology at low T regions, while T-graphene remains flat morphology at low T region due to its homogeneous arrangement of tetragons and octagons. As a result of their energetically unfavorable configurations of tetragon and octagon, they show scattered nucleation in the sheets at relatively low T. With increasing T, in comparison with other non-hexagon contained 2D carbon crystals, more complex polygons forms. At high T, both structures tend to form hexagon-dominated stable sheets, followed by thermal disintegration, similar to other 2D carbon crystals.

Figure 9 Structural changes in S-graphene subjected to heating. (a) Top views of O-haeckelite as the heating T increases from around 1,000 to 5,400 K into melting phase. For eye-catching the thermally induced structural transformation in the O-haeckelite, carbon atoms in polygonal rings from trigon to decagon are differently rendered. (b) Atomic illustration of nucleation of hexagons from pentagons, hexagons, and heptagons in a local region of O-haeckelite. Particularly, some carbon atoms are number-ranked and arrows are marked for revealing the origins of microstructural transitions.
Figure 9

Structural changes in S-graphene subjected to heating. (a) Top views of O-haeckelite as the heating T increases from around 1,000 to 5,400 K into melting phase. For eye-catching the thermally induced structural transformation in the O-haeckelite, carbon atoms in polygonal rings from trigon to decagon are differently rendered. (b) Atomic illustration of nucleation of hexagons from pentagons, hexagons, and heptagons in a local region of O-haeckelite. Particularly, some carbon atoms are number-ranked and arrows are marked for revealing the origins of microstructural transitions.

Figure 9b and Figure S4b show the representative snapshots of local structures of S- and T-graphene during the structural changes, respectively. As is illustrated, for S-graphene, the initial structural transformations are primarily described by rotation and dissociation of bonds shared by tetragon–tetragon and bond formation in the octagon, resulting in the formation of trigon, pentagon, hexagon, and nonagon in the sheets. As a result, the microstructures in S- and T-graphene becomes close to other 2D carbon crystals. Therefore, the following structural transformations of S- and T-graphene are analogous to multi-polygon-dominated 2D carbon crystals.

4 Conclusion

In summary, the melting thermodynamic behaviors of graphene and its contemporary allotropes are comprehensively investigated by conducting first-principle-based ReaxFF MD simulations. All graphene allotropes show unique nonlinearity in the LI–T and E–T curves that reflect their distinct thermal properties. Differing from that of hexagon-dominated graphene, the melting behaviors of investigated graphene allotropes are primarily characterized by multiple phase transformations at critical temperatures that are greatly dictated by the polygonal compositions and arrangement. At low heating T regions, graphene, H-, O-, and R-haeckelites that are mainly composed of pentagon, hexagon, and heptagon are thermally stable structures, while penta-graphene, penta-hexoctite, HOP-, T-, and S-graphene show apparent local structural transformations. Upon heating at moderate T regions, all graphene allotropes containing non-hexagonal defects transform into hexagon-dominated structures via distinct mechanisms that are also controlled by their unique microstructural features such as polygonal compositions and arrangement. This indicates that thermally induced hex-graphene transitions are a key roadmap in the course of the pyrolysis of graphene allotropes. As they are heated at high T, similar to graphene, the thermodynamic behaviors of graphene allotropes are characterized by the nucleation and growth of nanovoids as a result of thermal disintegration.

  1. Funding information: This work is financially supported by the National Natural Science Foundation of China (Grant Nos. 12172314, 11772278, and 11904300), the Jiangxi Provincial Outstanding Young Talents Program (Grant No. 20192BCBL23029), the Fundamental Research Funds for the Central Universities (Xiamen University: Grant No. 20720210025), Y. Yu, and Z. Xu from Information and Network Center of Xiamen University for the help with the high-performance computing and the Norwegian Metacenter for Computational Science (NOTUR NN9110 K and NN9391 K.

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

  3. Conflict of interest: Authors state no conflict of interest.

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Received: 2021-10-13
Revised: 2022-01-10
Accepted: 2022-01-14
Published Online: 2022-03-07

© 2022 Ran Fu et al., published by De Gruyter

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

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  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
https://doi.org/10.1515/ntrev-2022-0066
Schlagwörter für diesen Artikel
2D carbon crystals; thermal properties; structural transformations; melting; molecular dynamics
Creative Commons
BY 4.0

Artikel in diesem Heft

  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
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