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The influence of the grafted aryl groups on the solvation properties of the graphyne and graphdiyne - a MD study

  • Avni Berisha EMAIL logo
Published/Copyright: September 25, 2019
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Open Chemistry
From the journal Open Chemistry Volume 17 Issue 1

Abstract

The mechanism of the adsorption and grafting of diazonium cations onto the surface of graphyne and graphdiyne was investigated using Density Functional Theory (DFT). The adsorption energy (both in vacuum and water as solvent) of the phenyl diazonium cation was evaluated at three different positions of the graphyne and graphdiyne surface. Moreover, the lowest energy adsorption sites were used to calculate and plot Non-covalent Interactions (NCI). The Bond Dissociation Energy (BDE) results (up to 66 kcal/mol) for the scission of the phenyl group support the remarkable stability of the grafted layer. As both of these materials are non-dispersible in aqueous solution, in this work through the use of Molecular Mechanics (MM) and Molecular Dynamics (MD) we explored also the effect of the grafted substituted aryl groups derived from aryldiazonium salts onto the solvation properties of these materials.

Keywords: Graphyne; Graphdiyne; Grafting; Molecular Dynamics; Solvation; Aryldiazonium Salts; adsorption; bond dissociation energy; non-covalent interactions

1 Introduction

It is now well established that the aryl diazonium cations are the most promising candidates for the surface modification of materials. The use of such molecules for the surface modification dates in the 90’s from the ground-breaking work of Prof. Pinson [1]. In comparison to other molecules used for this purpose (thiols, silanes, phosphonic acids) [2] aryl diazonium salts are easy to synthesize and can be applied in a variety of materials (oxides, insulator, powders, polymers, metals, etc) a feature that is absent in the case of other molecules [3,4].

The surface modification reaction in the case of the diazonium salts is based on the attack of the very reactive aryl radical that is created upon scission of nitrogen moiety from the parent aryldiazonium cations. The formed interface (by spontaneous [5, 6, 7], electrochemical [1, 4, 10, 11, 12], sono-chemical [13], thermal [13,14] or light-driven de-diazonation [15] reactions) has been analyzed using immense number of analytical characterization methods (AFM, Tof-SIMS, XPS, RBS, IRRAS, TGA) [3,16]. The existence of the covalent binding between the grafted moiety and the material is supported both by experimental evidence [3], [16] and also using DFT calculations [9,17,18]. Up to now, to our knowledge, no existing study is focused toward the surface modification of graphyne and graphdiyne by aryl radicals derived from de-diazonation reactions of the aryldiazonium cations. In contrast, there are numerous studies were the aryldiazonium chemistry is applied for the modification of other carbon like nanomaterials [19, 20, 21, 22, 23, 24, 25]. Such study is of immense interest as graphyne and graphdiyne represent the two newest members of the very large family of nanocarbon allotropic materials that possess a lot of potential for use in the materials science. Both of these structures are one-atomic thick materials composed of sp2 and sp atoms, in which the adjacent benzene rings are linked in a huge network by one (in graphyne) or two acetylenic groups (in case of graphdiyne). Graphyne and graphydine are both members of the very large family of nanocarbon allotropic materials [0D (fullerenes, quantum dots, graphene dots, carbon dots, onion-like carbon, nano-diamonds), 1D (single-walled and multi-walled nanotubes, nanohorns), 2D (graphene, multilayered graphitic sheets, graphene oxide) and 3D (graphite), their surface modification using aryldiazonium salts is supposed to proceed in a similar way as with other carbon-rich nanomaterials [19, 20, 22, 24]. They are promising materials for a number of applications (gas separation, lithium storage, as a possible replacement material for silicon transistor technology etc.) since they pose a number of remarkable properties (extreme hardness, very high electric conductivity, high thermal resistance, etc.). In order to gain mechanistic details, interface stability of the grafted layers derived from aryl diazonium salts and their practical utility oriented toward the tuning of solvation properties of the grafted structures DFT [26, 27], molecular mechanics [28], and molecular dynamic calculations were employed. This represents the first study that addresses the impact of surface modification and the influence of the grafted aryl groups on the solvation properties of the graphyne and graphdiyne.

2 Computational details

2.1 DFT

DFT calculations were performed using the DMol3 software (BIOVIA). The graphyne and graphydine models used to compute the Bond Dissociation Energy and the solvation properties are presented in Figure 1. The models consist of a central phenyl ring (in green) linked to six other groups via -C≡C- (graphyne) or -C≡C-C≡C- (graphdiyne) linkages. All electron calculations are employed for geometry optimization with the double numerical plus polarization basis set (DNP) [29]. The exchange-correlation energy is described by the Perdew–Burke–Ernzerhof functional within the generalized gradient approximation (GGA– PBE) [9,30,31].

Figure 1 A. Graphyne and B. Graphdiyne structure used for DFT calculations.
Figure 1

A. Graphyne and B. Graphdiyne structure used for DFT calculations.

All energy minima were characterized by performing a vibrational analysis to ensure the lack of imaginary frequencies [9],[18].

The adsorption energy (Eads.) [9],[32] was calculated as:

E(ads.)=(−EGraphne or Graphdiyne/arydiazonium cation+        +Earyldiazonium cation−EGraphyne or Graphdiyne)

where: EGraphyne or Graphdiyne /aryldiazonium cation is the total energy of the adsorption system. EGraphyne or Graphdiyne and Earyldiazonium cation are the energies of the isolated Graphyne or Graphydine and aryldiazonium cations, respectively. The transition state (in water, using COSMO solvation model [33]) is computed using the combination of Linear Synchronous Transit (LST) and Quadratic Synchronous Transit (QST) [34].The NCI (Non-Covalent interaction) were computed using Multiwfn software [35] from the DFT calculations [B3LYP/6-311++g (d,p)]. The same was applied also to calculate the homolytic bond dissociation energy of the phenyldiazonium cation (using the bond scan). The NCI surface is plotted using VMD (Visual Molecular Dynamics) software [36].

2.2 Molecular Mechanics / Molecular Dynamics

Model systems for bare and modified graphyne and graphydyne structures were constructed as amorphous three-dimensional periodic boxes using the Amorphous Cell Tool in Materials Studio. The simulation cells enclosed 200 solvent molecules (either water or hexane). The steps used to compute solvation energies are presented in the Figure 2. The calculation was performed using the COMPASS II force field [37].

Figure 2 Step used to calculate the solvation energy for graphyne.
Figure 2

Step used to calculate the solvation energy for graphyne.

The total solvation free energy is calculated as the sum of three contributions: Ideal, van der Waals, and Electrostatic. The partition-coefficient Log P, was calculated using the equation:

logP=0.434Awater−Ahexane/RT

where 0.434 corresponds to 10log e, R is the gas constant (1.987*10−3 kcal/mol/K), T the temperature in the simulation (298 K), and A[water or hexane] is the solvation free energy in water or hexane.

Ethical approval: The conducted research is not related to either human or animal use.

3 Results and discussion

From the Figure 3, the adsorption energies for the phenyl diazonium cation (PhN2+) onto the graphyne surface in a vacuum are in the range from -28.72 to -24.61 kcal/mol depending on the adsorption site. In the presence of water as the solvent, the maximum adsorption energy is found for the adsorption position 3 (where the phenyldiazonium cation is flat onto the central phenyl ring of graphyne with the diazonium group oriented above the alkyne bond) with the value of -14.85 kcal/mol. The similar trend in adsorption energy is also observed for the graphdyine structure, in this case again the maximum adsorption energy (in water) is found for the third adsorption position with the energy value of -14.62 kcal/mol.

Figure 3 Adsorption energy of phenyldiazonium cation (in water and vacuum) at 3 different adsorption sites onto A. Graphyne and B. Graphdiyne.
Figure 3

Adsorption energy of phenyldiazonium cation (in water and vacuum) at 3 different adsorption sites onto A. Graphyne and B. Graphdiyne.

In order to understand the adsorption details, the NCI 2D and 3D plots for the interaction of PhN2+ with both surfaces were computed (Figure 3) [35],[38]. The result shows that the adsorption is done through the van der Walss interactions. This interaction is considerably stronger than a simple π-π stacking (for which a gas phase value for such interaction is in the case of benzene are in the range of 2-3 kcal/mol) [39]. Understanding the adsorption of the aryldiazonium cations if of great interest to gain insights regarding the grafting of phenyl radicals that are the product of aryldiazonium cation induced or spontaneous de-diazonation reactions [4]. It is believed, that prior to the grafting reaction the adsorption of the diazonium cations takes place [4], this claim is supported by the obtained results (Figure 3 and 4).

Figure 4 Non-covalent interaction surfaces and the plot of Reduced Density Gradient (RDG) vs. sign(λ)ρ for the interaction of A. Graphyne/Ph-N2+ and Graphdiyne/Ph-N2+.
Figure 4

Non-covalent interaction surfaces and the plot of Reduced Density Gradient (RDG) vs. sign(λ)ρ for the interaction of A. Graphyne/Ph-N2+ and Graphdiyne/Ph-N2+.

The grafting reactions are essential for surface tuning of materials and add many interesting properties to them. For the practical applications, the grafted layers need to own certain stability. An indirect measure to asses such stability is the Bond Dissociation Energy (BDE) between the bonded aryl radical and the grafted moiety (in this case Graphene). For the BDE calculation, three different grafting positions were explored (Figure 5). The highest BDE values are obtained for the grafting position 2 with the BDE energy value of -66 kcal/mol. This value is much higher than the values obtained for the gold surface (up to -38 kcal/mol) reflecting much stronger interface stability. The BDE has similar value as in the case of grafted graphene oxide surface (when the phenyl moiety is attached directly on aromatic carbon), even though in comparison to this surface, the adsorption energy for the graphyne and graphdiyne is smaller [40].

Figure 5 BDEs computed in: vacuum and water (COSMO) for the bonding of phenyl- radicals on 3 distinctive grafting position onto Graphyne surface.
Figure 5

BDEs computed in: vacuum and water (COSMO) for the bonding of phenyl- radicals on 3 distinctive grafting position onto Graphyne surface.

In Figure 6 is presented the bond scission diagram for the homolytic de-diazonation of the phenyldiazonium cation:

Figure 6 Homolytic BDE of phenyl diazonium cations.
Figure 6

Homolytic BDE of phenyl diazonium cations.

PhN2+(aq)→Ph⋆(aq)+N2(aq)

The BDE, in this case, is 32.45 kcal/mol. From experimental studies on bulk carbon and other nanoscopic carbon, materials are known that the grafting takes place also spontaneously [6,7].

Thus, such reaction could be initiated through the instability of phenyldiazonium cation and further sustained (Figure 7) through the energy gain due to the difference between the reaction energy (-38.48 kcal/mol) and the energy barrier for the grafting reaction (34.17 kcal/mol) to take place.

Figure 7 BDEs computed in: vacuum and water (COSMO) for the bonding of phenyl- radicals on 3 distinctive grafting position onto Graphyne surface.
Figure 7

BDEs computed in: vacuum and water (COSMO) for the bonding of phenyl- radicals on 3 distinctive grafting position onto Graphyne surface.

The attached moieties derived from aryldiazonium cations (as calculated by Molecular Dynamics) have a certain impact on the solvation properties of graphyne (Figure 8). In this case, we took the solvation energy value of bare graphyne as zero in order to see only the effects of the grafted moieties on the solvation energy. The most pronounced effect is shown by the grafted Ph-COOH layers.

Figure 8 A. The solvation energy differences for the grafted graphyne structure (with two phenyl groups) in water and hexane. B. Calculated Log P values.
Figure 8

A. The solvation energy differences for the grafted graphyne structure (with two phenyl groups) in water and hexane. B. Calculated Log P values.

4 Conclusions

The adsorption of the phenyldiazonium cation and its subsequent grafting onto graphyne and graphdiyne surface was investigated using theoretical calculations for the first time. The computed NCI surfaces point out that the adsorption takes place by van der Waals interaction. The grafted phenyl group forms a quite stable interface with the BDE in the range of 66 kcal/mol pointing out to a covalent type of bonding. Taking into account the transition state calculations for the grafting of phenyl moiety onto the graphyne structure and the BDE from the formation of the phenyl radical from the corresponding aryldiazonium cation, the spontaneous surface modification is possible to take place. The Molecular Dynamics calculation, from which solvation properties and Log P can be computed clearly evidence the possibility to tune the solvation/dispersion properties of these structures by using aryldiazonium cations that bear polar or non-polar substituents. The present study not only provides a prospect to understand the grafting of aryl radicals onto graphyne and graphdiyne surface but also shows the benefits of the attached groups for tunning dispersibility of such structures.

Acknowledgments

The author gratefully acknowledges the support from the Ministry of Education, Science and Technology of Kosovo (Nr.2-5069) for providing him with the computing resources.

  1. Conflict of interest

    Authors declare no conflict of interest.

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Received: 2018-12-03
Accepted: 2019-03-22
Published Online: 2019-09-25

© 2019 Avni Berisha, published by De Gruyter

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

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  52. Synthesis and antioxidant activity of 2-methylthio-pyrido[3,2-e][1,2,4] triazolo[1,5-a]pyrimidines
  53. Comparative study on the antioxidant activities of ten common flower teas from China
  54. Molecular Properties of Symmetrical Networks Using Topological Polynomials
  55. Synthesis of Co3O4 Nano Aggregates by Co-precipitation Method and its Catalytic and Fuel Additive Applications
  56. Phytochemical analysis, Antioxidant and Antiprotoscolices potential of ethanol extracts of selected plants species against Echinococcus granulosus: In-vitro study
  57. Silver nanoparticles enhanced fluorescence for sensitive determination of fluoroquinolones in water solutions
  58. Simultaneous Quantification of the New Psychoactive Substances 3-FMC, 3-FPM, 4-CEC, and 4-BMC in Human Blood using GC-MS
  59. Biodiesel Production by Lipids From Indonesian strain of Microalgae Chlorella vulgaris
  60. Miscibility studies of polystyrene/polyvinyl chloride blend in presence of organoclay
  61. Antibacterial Activities of Transition Metal complexes of Mesocyclic Amidine 1,4-diazacycloheptane (DACH)
  62. Novel 1,8-Naphthyridine Derivatives: Design, Synthesis and in vitro screening of their cytotoxic activity against MCF7 cell line
  63. Investigation of Stress Corrosion Cracking Behaviour of Mg-Al-Zn Alloys in Different pH Environments by SSRT Method
  64. Various Combinations of Flame Retardants for Poly (vinyl chloride)
  65. Phenolic compounds and biological activities of rye (Secale cereale L.) grains
  66. Oxidative degradation of gentamicin present in water by an electro-Fenton process and biodegradability improvement
  67. Optimizing Suitable Conditions for the Removal of Ammonium Nitrogen by a Microbe Isolated from Chicken Manure
  68. Anti-inflammatory, antipyretic, analgesic, and antioxidant activities of Haloxylon salicornicum aqueous fraction
  69. The anti-corrosion behaviour of Satureja montana L. extract on iron in NaCl solution
  70. Interleukin-4, hemopexin, and lipoprotein-associated phospholipase A2 are significantly increased in patients with unstable carotid plaque
  71. A comparative study of the crystal structures of 2-(4-(2-(4-(3-chlorophenyl)pipera -zinyl)ethyl) benzyl)isoindoline-1,3-dione by synchrotron radiation X-ray powder diffraction and single-crystal X-ray diffraction
  72. Conceptual DFT as a Novel Chemoinformatics Tool for Studying the Chemical Reactivity Properties of the Amatoxin Family of Fungal Peptides
  73. Occurrence of Aflatoxin M1 in Milk-based Mithae samples from Pakistan
  74. Kinetics of Iron Removal From Ti-Extraction Blast Furnace Slag by Chlorination Calcination
  75. Increasing the activity of DNAzyme based on the telomeric sequence: 2’-OMe-RNA and LNA modifications
  76. Exploring the optoelectronic properties of a chromene-appended pyrimidone derivative for photovoltaic applications
  77. Effect of He Qi San on DNA Methylation in Type 2 Diabetes Mellitus Patients with Phlegm-blood Stasis Syndrome
  78. Cyclodextrin potentiometric sensors based on selective recognition sites for procainamide: Comparative and theoretical study
  79. Greener synthesis of dimethyl carbonate from carbon dioxide and methanol using a tunable ionic liquid catalyst
  80. Nonisothermal Cold Crystallization Kinetics of Poly(lactic acid)/Bacterial Poly(hydroxyoctanoate) (PHO)/Talc
  81. Enhanced adsorption of sulfonamide antibiotics in water by modified biochar derived from bagasse
  82. Study on the Mechanism of Shugan Xiaozhi Fang on Cells with Non-alcoholic Fatty Liver Disease
  83. Comparative Effects of Salt and Alkali Stress on Antioxidant System in Cotton (Gossypium Hirsutum L.) Leaves
  84. Optimization of chromatographic systems for analysis of selected psychotropic drugs and their metabolites in serum and saliva by HPLC in order to monitor therapeutic drugs
  85. Electrocatalytic Properties of Ni-Doped BaFe12O19 for Oxygen Evolution in Alkaline Solution
  86. Study on the removal of high contents of ammonium from piggery wastewater by clinoptilolite and the corresponding mechanisms
  87. Phytochemistry and toxicological assessment of Bryonia dioica roots used in north-African alternative medicine
  88. The essential oil composition of selected Hemerocallis cultivars and their biological activity
  89. Mechanical Properties of Carbon Fiber Reinforced Nanocrystalline Nickel Composite Electroforming Deposit
  90. Anti-c-myc efficacy block EGFL7 induced prolactinoma tumorigenesis
  91. Topical Issue on Applications of Mathematics in Chemistry
  92. Zagreb Connection Number Index of Nanotubes and Regular Hexagonal Lattice
  93. The Sanskruti index of trees and unicyclic graphs
  94. Valency-based molecular descriptors of Bakelite network BNmn
  95. Computing Topological Indices for Para-Line Graphs of Anthracene
  96. Zagreb Polynomials and redefined Zagreb indices of Dendrimers and Polyomino Chains
  97. Topological Descriptor of 2-Dimensional Silicon Carbons and Their Applications
  98. Topological invariants for the line graphs of some classes of graphs
  99. Words for maximal Subgroups of Fi24‘
  100. Generators of Maximal Subgroups of Harada-Norton and some Linear Groups
  101. Special Issue on POKOCHA 2018
  102. Influence of Production Parameters on the Content of Polyphenolic Compounds in Extruded Porridge Enriched with Chokeberry Fruit (Aronia melanocarpa (Michx.) Elliott)
  103. Effects of Supercritical Carbon Dioxide Extraction (SC-CO2) on the content of tiliroside in the extracts from Tilia L. flowers
  104. Impact of xanthan gum addition on phenolic acids composition and selected properties of new gluten-free maize-field bean pasta
  105. Impact of storage temperature and time on Moldavian dragonhead oil – spectroscopic and chemometric analysis
  106. The effect of selected substances on the stability of standard solutions in voltammetric analysis of ascorbic acid in fruit juices
  107. Determination of the content of Pb, Cd, Cu, Zn in dairy products from various regions of Poland
  108. Special Issue on IC3PE 2018 Conference
  109. The Photocatalytic Activity of Zns-TiO2 on a Carbon Fiber Prepared by Chemical Bath Deposition
  110. N-octyl chitosan derivatives as amphiphilic carrier agents for herbicide formulations
  111. Kinetics and Mechanistic Study of Hydrolysis of Adenosine Monophosphate Disodium Salt (AMPNa2) in Acidic and Alkaline Media
  112. Antimalarial Activity of Andrographis Paniculata Ness‘s N-hexane Extract and Its Major Compounds
  113. Special Issue on ABB2018 Conference
  114. Special Issue on ICCESEN 2017
  115. Theoretical Diagnostics of Second and Third-order Hyperpolarizabilities of Several Acid Derivatives
  116. Determination of Gamma Rays Efficiency Against Rhizoctonia solani in Potatoes
  117. Studies On Compatibilization Of Recycled Polyethylene/Thermoplastic Starch Blends By Using Different Compatibilizer
  118. Liquid−Liquid Extraction of Linalool from Methyl Eugenol with 1-Ethyl-3-methylimidazolium Hydrogen Sulfate [EMIM][HSO4] Ionic Liquid
  119. Synthesis of Graphene Oxide Through Ultrasonic Assisted Electrochemical Exfoliation
  120. Special Issue on ISCMP 2018
  121. Synthesis and antiproliferative evaluation of some 1,4-naphthoquinone derivatives against human cervical cancer cells
  122. The influence of the grafted aryl groups on the solvation properties of the graphyne and graphdiyne - a MD study
  123. Electrochemical modification of platinum and glassy carbon surfaces with pyridine layers and their use as complexing agents for copper (II) ions
  124. Effect of Electrospinning Process on Total Antioxidant Activity of Electrospun Nanofibers Containing Grape Seed Extract
  125. Effect Of Thermal Treatment Of Trepel At Temperature Range 800-1200˚C
  126. Topical Issue on Agriculture
  127. The effect of Cladophora glomerata exudates on the amino acid composition of Cladophora fracta and Rhizoclonium sp.
  128. Influence of the Static Magnetic Field and Algal Extract on the Germination of Soybean Seeds
  129. The use of UV-induced fluorescence for the assessment of homogeneity of granular mixtures
  130. The use of microorganisms as bio-fertilizers in the cultivation of white lupine
  131. Lyophilized apples on flax oil and ethyl esters of flax oil - stability and antioxidant evaluation
  132. Production of phosphorus biofertilizer based on the renewable materials in large laboratory scale
  133. Human health risk assessment of potential toxic elements in paddy soil and rice (Oryza sativa) from Ugbawka fields, Enugu, Nigeria
  134. Recovery of phosphates(V) from wastewaters of different chemical composition
  135. Special Issue on the 4th Green Chemistry 2018
  136. Dead zone for hydrogenation of propylene reaction carried out on commercial catalyst pellets
  137. Improved thermally stable oligoetherols from 6-aminouracil, ethylene carbonate and boric acid
  138. The role of a chemical loop in removal of hazardous contaminants from coke oven wastewater during its treatment
  139. Combating paraben pollution in surface waters with a variety of photocatalyzed systems: Looking for the most efficient technology
  140. Special Issue on Chemistry Today for Tomorrow 2019
  141. Applying Discriminant and Cluster Analyses to Separate Allergenic from Non-allergenic Proteins
  142. Chemometric Expertise Of Clinical Monitoring Data Of Prolactinoma Patients
  143. Chemomertic Risk Assessment of Soil Pollution
  144. New composite sorbent for speciation analysis of soluble chromium in textiles
  145. Photocatalytic activity of NiFe2O4 and Zn0.5Ni0.5Fe2O4 modified by Eu(III) and Tb(III) for decomposition of Malachite Green
  146. Photophysical and antibacterial activity of light-activated quaternary eosin Y
  147. Spectral properties and biological activity of La(III) and Nd(III) Monensinates
  148. Special Issue on Monitoring, Risk Assessment and Sustainable Management for the Exposure to Environmental Toxins
  149. Soil organic carbon mineralization in relation to microbial dynamics in subtropical red soils dominated by differently sized aggregates
  150. A potential reusable fluorescent aptasensor based on magnetic nanoparticles for ochratoxin A analysis
  151. Special Issue on 13th JCC 2018
  152. Fluorescence study of 5-nitroisatin Schiff base immobilized on SBA-15 for sensing Fe3+
  153. Thermal and Morphology Properties of Cellulose Nanofiber from TEMPO-oxidized Lower part of Empty Fruit Bunches (LEFB)
  154. Encapsulation of Vitamin C in Sesame Liposomes: Computational and Experimental Studies
  155. A comparative study of the utilization of synthetic foaming agent and aluminum powder as pore-forming agents in lightweight geopolymer synthesis
  156. Synthesis of high surface area mesoporous silica SBA-15 by adjusting hydrothermal treatment time and the amount of polyvinyl alcohol
  157. Review of large-pore mesostructured cellular foam (MCF) silica and its applications
  158. Ion Exchange of Benzoate in Ni-Al-Benzoate Layered Double Hydroxide by Amoxicillin
  159. Synthesis And Characterization Of CoMo/Mordenite Catalyst For Hydrotreatment Of Lignin Compound Models
  160. Production of Biodiesel from Nyamplung (Calophyllum inophyllum L.) using Microwave with CaO Catalyst from Eggshell Waste: Optimization of Transesterification Process Parameters
  161. The Study of the Optical Properties of C60 Fullerene in Different Organic Solvents
  162. Composite Material Consisting of HKUST-1 and Indonesian Activated Natural Zeolite and its Application in CO2 Capture
  163. Topical Issue on Environmental Chemistry
  164. Ionic liquids modified cobalt/ZSM-5 as a highly efficient catalyst for enhancing the selectivity towards KA oil in the aerobic oxidation of cyclohexane
  165. Application of Thermal Resistant Gemini Surfactants in Highly Thixotropic Water-in-oil Drilling Fluid System
  166. Screening Study on Rheological Behavior and Phase Transition Point of Polymer-containing Fluids produced under the Oil Freezing Point Temperature
  167. The Chemical Softening Effect and Mechanism of Low Rank Coal Soaked in Alkaline Solution
  168. The Influence Of NO/O2 On The NOx Storage Properties Over A Pt-Ba-Ce/γ-Al2O3 Catalyst
  169. Special Issue on the International conference CosCI 2018
  170. Design of SiO2/TiO2 that Synergistically Increases The Hydrophobicity of Methyltrimethoxysilane Coated Glass
  171. Antidiabetes and Antioxidant agents from Clausena excavata root as medicinal plant of Myanmar
  172. Development of a Gold Immunochromatographic Assay Method Using Candida Biofilm Antigen as a Bioreceptor for Candidiasis in Rats
  173. Special Issue on Applied Biochemistry and Biotechnology 2019
  174. Adsorption of copper ions on Magnolia officinalis residues after solid-phase fermentation with Phanerochaete chrysosporium
  175. Erratum
  176. Erratum to: Sand Dune Characterization For Preparing Metallurgical Grade Silicon
https://doi.org/10.1515/chem-2019-0083
Keywords for this article
Graphyne; Graphdiyne; Grafting; Molecular Dynamics; Solvation; Aryldiazonium Salts; adsorption; bond dissociation energy; non-covalent interactions
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Articles in the same Issue

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  53. Comparative study on the antioxidant activities of ten common flower teas from China
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  81. Enhanced adsorption of sulfonamide antibiotics in water by modified biochar derived from bagasse
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  83. Comparative Effects of Salt and Alkali Stress on Antioxidant System in Cotton (Gossypium Hirsutum L.) Leaves
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  89. Mechanical Properties of Carbon Fiber Reinforced Nanocrystalline Nickel Composite Electroforming Deposit
  90. Anti-c-myc efficacy block EGFL7 induced prolactinoma tumorigenesis
  91. Topical Issue on Applications of Mathematics in Chemistry
  92. Zagreb Connection Number Index of Nanotubes and Regular Hexagonal Lattice
  93. The Sanskruti index of trees and unicyclic graphs
  94. Valency-based molecular descriptors of Bakelite network BNmn
  95. Computing Topological Indices for Para-Line Graphs of Anthracene
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  97. Topological Descriptor of 2-Dimensional Silicon Carbons and Their Applications
  98. Topological invariants for the line graphs of some classes of graphs
  99. Words for maximal Subgroups of Fi24‘
  100. Generators of Maximal Subgroups of Harada-Norton and some Linear Groups
  101. Special Issue on POKOCHA 2018
  102. Influence of Production Parameters on the Content of Polyphenolic Compounds in Extruded Porridge Enriched with Chokeberry Fruit (Aronia melanocarpa (Michx.) Elliott)
  103. Effects of Supercritical Carbon Dioxide Extraction (SC-CO2) on the content of tiliroside in the extracts from Tilia L. flowers
  104. Impact of xanthan gum addition on phenolic acids composition and selected properties of new gluten-free maize-field bean pasta
  105. Impact of storage temperature and time on Moldavian dragonhead oil – spectroscopic and chemometric analysis
  106. The effect of selected substances on the stability of standard solutions in voltammetric analysis of ascorbic acid in fruit juices
  107. Determination of the content of Pb, Cd, Cu, Zn in dairy products from various regions of Poland
  108. Special Issue on IC3PE 2018 Conference
  109. The Photocatalytic Activity of Zns-TiO2 on a Carbon Fiber Prepared by Chemical Bath Deposition
  110. N-octyl chitosan derivatives as amphiphilic carrier agents for herbicide formulations
  111. Kinetics and Mechanistic Study of Hydrolysis of Adenosine Monophosphate Disodium Salt (AMPNa2) in Acidic and Alkaline Media
  112. Antimalarial Activity of Andrographis Paniculata Ness‘s N-hexane Extract and Its Major Compounds
  113. Special Issue on ABB2018 Conference
  114. Special Issue on ICCESEN 2017
  115. Theoretical Diagnostics of Second and Third-order Hyperpolarizabilities of Several Acid Derivatives
  116. Determination of Gamma Rays Efficiency Against Rhizoctonia solani in Potatoes
  117. Studies On Compatibilization Of Recycled Polyethylene/Thermoplastic Starch Blends By Using Different Compatibilizer
  118. Liquid−Liquid Extraction of Linalool from Methyl Eugenol with 1-Ethyl-3-methylimidazolium Hydrogen Sulfate [EMIM][HSO4] Ionic Liquid
  119. Synthesis of Graphene Oxide Through Ultrasonic Assisted Electrochemical Exfoliation
  120. Special Issue on ISCMP 2018
  121. Synthesis and antiproliferative evaluation of some 1,4-naphthoquinone derivatives against human cervical cancer cells
  122. The influence of the grafted aryl groups on the solvation properties of the graphyne and graphdiyne - a MD study
  123. Electrochemical modification of platinum and glassy carbon surfaces with pyridine layers and their use as complexing agents for copper (II) ions
  124. Effect of Electrospinning Process on Total Antioxidant Activity of Electrospun Nanofibers Containing Grape Seed Extract
  125. Effect Of Thermal Treatment Of Trepel At Temperature Range 800-1200˚C
  126. Topical Issue on Agriculture
  127. The effect of Cladophora glomerata exudates on the amino acid composition of Cladophora fracta and Rhizoclonium sp.
  128. Influence of the Static Magnetic Field and Algal Extract on the Germination of Soybean Seeds
  129. The use of UV-induced fluorescence for the assessment of homogeneity of granular mixtures
  130. The use of microorganisms as bio-fertilizers in the cultivation of white lupine
  131. Lyophilized apples on flax oil and ethyl esters of flax oil - stability and antioxidant evaluation
  132. Production of phosphorus biofertilizer based on the renewable materials in large laboratory scale
  133. Human health risk assessment of potential toxic elements in paddy soil and rice (Oryza sativa) from Ugbawka fields, Enugu, Nigeria
  134. Recovery of phosphates(V) from wastewaters of different chemical composition
  135. Special Issue on the 4th Green Chemistry 2018
  136. Dead zone for hydrogenation of propylene reaction carried out on commercial catalyst pellets
  137. Improved thermally stable oligoetherols from 6-aminouracil, ethylene carbonate and boric acid
  138. The role of a chemical loop in removal of hazardous contaminants from coke oven wastewater during its treatment
  139. Combating paraben pollution in surface waters with a variety of photocatalyzed systems: Looking for the most efficient technology
  140. Special Issue on Chemistry Today for Tomorrow 2019
  141. Applying Discriminant and Cluster Analyses to Separate Allergenic from Non-allergenic Proteins
  142. Chemometric Expertise Of Clinical Monitoring Data Of Prolactinoma Patients
  143. Chemomertic Risk Assessment of Soil Pollution
  144. New composite sorbent for speciation analysis of soluble chromium in textiles
  145. Photocatalytic activity of NiFe2O4 and Zn0.5Ni0.5Fe2O4 modified by Eu(III) and Tb(III) for decomposition of Malachite Green
  146. Photophysical and antibacterial activity of light-activated quaternary eosin Y
  147. Spectral properties and biological activity of La(III) and Nd(III) Monensinates
  148. Special Issue on Monitoring, Risk Assessment and Sustainable Management for the Exposure to Environmental Toxins
  149. Soil organic carbon mineralization in relation to microbial dynamics in subtropical red soils dominated by differently sized aggregates
  150. A potential reusable fluorescent aptasensor based on magnetic nanoparticles for ochratoxin A analysis
  151. Special Issue on 13th JCC 2018
  152. Fluorescence study of 5-nitroisatin Schiff base immobilized on SBA-15 for sensing Fe3+
  153. Thermal and Morphology Properties of Cellulose Nanofiber from TEMPO-oxidized Lower part of Empty Fruit Bunches (LEFB)
  154. Encapsulation of Vitamin C in Sesame Liposomes: Computational and Experimental Studies
  155. A comparative study of the utilization of synthetic foaming agent and aluminum powder as pore-forming agents in lightweight geopolymer synthesis
  156. Synthesis of high surface area mesoporous silica SBA-15 by adjusting hydrothermal treatment time and the amount of polyvinyl alcohol
  157. Review of large-pore mesostructured cellular foam (MCF) silica and its applications
  158. Ion Exchange of Benzoate in Ni-Al-Benzoate Layered Double Hydroxide by Amoxicillin
  159. Synthesis And Characterization Of CoMo/Mordenite Catalyst For Hydrotreatment Of Lignin Compound Models
  160. Production of Biodiesel from Nyamplung (Calophyllum inophyllum L.) using Microwave with CaO Catalyst from Eggshell Waste: Optimization of Transesterification Process Parameters
  161. The Study of the Optical Properties of C60 Fullerene in Different Organic Solvents
  162. Composite Material Consisting of HKUST-1 and Indonesian Activated Natural Zeolite and its Application in CO2 Capture
  163. Topical Issue on Environmental Chemistry
  164. Ionic liquids modified cobalt/ZSM-5 as a highly efficient catalyst for enhancing the selectivity towards KA oil in the aerobic oxidation of cyclohexane
  165. Application of Thermal Resistant Gemini Surfactants in Highly Thixotropic Water-in-oil Drilling Fluid System
  166. Screening Study on Rheological Behavior and Phase Transition Point of Polymer-containing Fluids produced under the Oil Freezing Point Temperature
  167. The Chemical Softening Effect and Mechanism of Low Rank Coal Soaked in Alkaline Solution
  168. The Influence Of NO/O2 On The NOx Storage Properties Over A Pt-Ba-Ce/γ-Al2O3 Catalyst
  169. Special Issue on the International conference CosCI 2018
  170. Design of SiO2/TiO2 that Synergistically Increases The Hydrophobicity of Methyltrimethoxysilane Coated Glass
  171. Antidiabetes and Antioxidant agents from Clausena excavata root as medicinal plant of Myanmar
  172. Development of a Gold Immunochromatographic Assay Method Using Candida Biofilm Antigen as a Bioreceptor for Candidiasis in Rats
  173. Special Issue on Applied Biochemistry and Biotechnology 2019
  174. Adsorption of copper ions on Magnolia officinalis residues after solid-phase fermentation with Phanerochaete chrysosporium
  175. Erratum
  176. Erratum to: Sand Dune Characterization For Preparing Metallurgical Grade Silicon
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