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Journal articles on the topic 'Reactive force field molecular dynamics simulations'

Author: Grafiati

Published: 4 June 2025

Last updated: 15 July 2025

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1

Gődény, Márta, and Christian Schröder. "Reactive Molecular Dynamics in Ionic Liquids: A Review of Simulation Techniques and Applications." Liquids 5, no. 1 (2025): 8. https://doi.org/10.3390/liquids5010008.

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Ionic liquids exhibit distinctive solvation and reactive properties, making them highly relevant for applications in energy storage, catalysis, and CO2 capture. However, their complex molecular interactions, including proton transfer and physisorption/chemisorption, necessitate advanced computational efforts to model them at the atomic scale. This review examines key molecular dynamics approaches for simulating ionic liquid reactivity, including quantum-mechanical methods, conventional reactive force fields such as ReaxFF, and fractional force fields employed in PROTEX. The strengths and limit

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2

Chenoweth, Kimberly, Adri C. T. van Duin, and William A. Goddard. "ReaxFF Reactive Force Field for Molecular Dynamics Simulations of Hydrocarbon Oxidation." Journal of Physical Chemistry A 112, no. 5 (2008): 1040–53. http://dx.doi.org/10.1021/jp709896w.

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3

Hong, Dikun, and Xin Guo. "Molecular dynamics simulations of Zhundong coal pyrolysis using reactive force field." Fuel 210 (December 2017): 58–66. http://dx.doi.org/10.1016/j.fuel.2017.08.061.

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4

Sheng, Chunyang, Kenichi Nomura, Pankaj Rajak, Aiichiro Nakano, Rajiv K. Kalia, and Priya Vashishta. "Quantum Molecular Dynamics Validation of Nanocarbon Synthesis by High-Temperature Oxidation of Nanoparticles." MRS Advances 1, no. 24 (2016): 1811–16. http://dx.doi.org/10.1557/adv.2016.413.

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ABSTRACTThis study uses ab initio quantum molecular dynamics (QMD) simulations to validate multimillion-atom reactive molecular dynamics (RMD) simulations, and predicts unexpected condensation of carbon atoms during high-temperature oxidation of silicon-carbide nanoparticles (nSiC). For the validation process, a small nSiC in oxygen environment is chosen to perform QMD simulation. The QMD results provide the number of Si-O and C-O bonds as a function of time. RMD simulation is then performed under the identical condition. The time evolutions of different bonds are compared between the QMD and

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5

Ponce, Victor, and Jorge M. Seminario. "Lithiation of Sulfur-Graphene Compounds Using Reactive Force-Field Molecular Dynamics Simulations." Journal of The Electrochemical Society 167, no. 10 (2020): 100555. http://dx.doi.org/10.1149/1945-7111/ab9ccf.

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6

Rimsza, J. M., Lu Deng, and Jincheng Du. "Molecular dynamics simulations of nanoporous organosilicate glasses using Reactive Force Field (ReaxFF)." Journal of Non-Crystalline Solids 431 (January 2016): 103–11. http://dx.doi.org/10.1016/j.jnoncrysol.2015.04.031.

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7

Zhang, Xiu Mei, Sheldon Q. Shi, and Jun Cao. "Elastic Properties of Cellulose by Molecular Dynamics Simulation." Applied Mechanics and Materials 416-417 (September 2013): 1726–30. http://dx.doi.org/10.4028/www.scientific.net/amm.416-417.1726.

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Molecular dynamics (MD) simulations were performed on molecular models of cellulose represented by two crystalline samples and amorphous samples. Simulated elastic properties and structures of each cellulose model were studied by MD simulations with the reactive force field and compared against experimental data for corresponding sample. The simulation boxes in stretch provide the materials elasticity. When there is a strain, the energy increases and internal stresses were built up within the supercell. The elastic moduli of amorphous and crystalline cellulose were comparable to the literature

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8

Purse, Marcus, Grace Edmund, Stephen Hall, Brendan Howlin, Ian Hamerton, and Stephen Till. "Reactive Molecular Dynamics Study of the Thermal Decomposition of Phenolic Resins." Journal of Composites Science 3, no. 2 (2019): 32. http://dx.doi.org/10.3390/jcs3020032.

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The thermal decomposition of polyphenolic resins was studied by reactive molecular dynamics (RMD) simulation at elevated temperatures. Atomistic models of the polyphenolic resins to be used in the RMD were constructed using an automatic method which calls routines from the software package Materials Studio. In order to validate the models, simulated densities and heat capacities were compared with experimental values. The most suitable combination of force field and thermostat for this system was the Forcite force field with the Nosé–Hoover thermostat, which gave values of heat capacity closes

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9

Verma, Akarsh, Weiwei Zhang, and Adri C. T. van Duin. "ReaxFF reactive molecular dynamics simulations to study the interfacial dynamics between defective h-BN nanosheets and water nanodroplets." Physical Chemistry Chemical Physics 23, no. 18 (2021): 10822–34. http://dx.doi.org/10.1039/d1cp00546d.

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In this work, the authors have developed a reactive force field (ReaxFF) and performed molecular dynamics simulations to investigate the effect of water molecules on the interfacial interactions with vacancy defective hexagonal boron nitride (h-BN) nanosheets.

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10

Agrawal, Ankit, Mayank Agrawal, Donguk Suh, et al. "Molecular simulation study on the flexibility in the interpenetrated metal–organic framework LMOF-201 using reactive force field." Journal of Materials Chemistry A 8, no. 32 (2020): 16385–91. http://dx.doi.org/10.1039/c9ta12065c.

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11

Ariesto Pamungkas, Mauludi, Choirun Nisa, Istiroyah Istiroyah, and Abdurrouf Abdurrouf. "Nitrogenation of Amorphous Silicon : Reactive Molecular Dynamics Simulations." Journal of Pure and Applied Chemistry Research 8, no. 3 (2019): 197–207. http://dx.doi.org/10.21776/ub.jpacr.2019.008.03.487.

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Since silicon nitride (SiNx) film is more stable than SiO2, silicon nitride, thus it is widely used in semiconductor industry as an insulatorlayer. The study of nitrogenation process of a-Si was performed using molecular dynamics simulations to determine the properties of the bonds created in the structure of a-SiNx. Reactive force field (Reaxff) was used as potential in this molecular dynamic simulation owing to its ability to describe charge transfer as well as breaking and formation of atomic bonds. The structure of a-Si is obtained by melting the crystalline silicon at temperature of 3500

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12

Ponnuchamy, Veerapandian, Jakub Sandak, and Anna Sandak. "Revealing of Supercritical Water Gasification Process of Lignin by Reactive Force Field Molecular Dynamics Simulations." Processes 9, no. 4 (2021): 714. http://dx.doi.org/10.3390/pr9040714.

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Gasification with supercritical water is an efficient process that can be used for the valorization of biomass. Lignin is the second most abundant biopolymer in biomass and its conversion is fundamental for future energy and value-added chemicals. In this paper, the supercritical water gasification process of lignin by employing reactive force field molecular dynamics simulations (ReaxFF MD) was investigated. Guaiacyl glycerol-β-guaiacyl ether (GGE) was considered as a lignin model to evaluate the reaction mechanism and identify the components at different temperatures from 1000 K to 5000 K. T

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13

Brault, Pascal. "(Invited) Molecular Dynamics Simulation Insights into Plasma Treatment of Emerging Pollutants in Water." ECS Meeting Abstracts MA2023-02, no. 18 (2023): 1196. http://dx.doi.org/10.1149/ma2023-02181196mtgabs.

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Eliminating organic pollutant molecules in water is a world challenge, that non-thermal plasmas at atmospheric pressure are aiming to address. Non thermal plasmas are used for treating contaminated water due to their ability to produce reactive oxygen and nitrogen species, the so-called RONS, which diffuse into water, react with pollutant molecules, and degrade them. Many experimental works have been designed, using different plasma sources [1, 2], but in all cases HO● radicals are acknowledged to play the main role in the degradation process. Classical and ab-initio reactive molecular dynamic

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14

Lin, Jianquan, Qian Zhao, Haotian Huang, and Yimin Xiao. "Investigation of hydration of potassium carbonate via reactive force-field molecular dynamics simulations." Journal of Energy Storage 39 (July 2021): 102601. http://dx.doi.org/10.1016/j.est.2021.102601.

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15

Rahnamoun, Ali, Mehmet Cagri Kaymak, Madushanka Manathunga, et al. "ReaxFF/AMBER—A Framework for Hybrid Reactive/Nonreactive Force Field Molecular Dynamics Simulations." Journal of Chemical Theory and Computation 16, no. 12 (2020): 7645–54. http://dx.doi.org/10.1021/acs.jctc.0c00874.

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16

Nomura, Ken-ichi, Rajiv K. Kalia, Aiichiro Nakano, and Priya Vashishta. "A scalable parallel algorithm for large-scale reactive force-field molecular dynamics simulations." Computer Physics Communications 178, no. 2 (2008): 73–87. http://dx.doi.org/10.1016/j.cpc.2007.08.014.

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17

Riefer, Arthur, Philipp Plänitz, Gunnar Meichsner, and Matthias Hackert-Oschätzchen. "Determination of the NaCl electrolyte viscosity from reactive force field molecular dynamics simulations." Procedia CIRP 133 (2025): 108–13. https://doi.org/10.1016/j.procir.2025.02.020.

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18

Seki, Ryuichi, Naozumi Fujiwara, Masanobu Sato, Yasutoshi Okuno, and Momoji Kubo. "Insights into FinFET Structure Collapse: A Reactive Force Field-Based Molecular Dynamics Investigation." Solid State Phenomena 346 (August 14, 2023): 123–28. http://dx.doi.org/10.4028/p-muo0oa.

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As miniaturization progresses, pattern collapse during the drying step of wet cleaning processes has become a critical issue in the semiconductor industry. In this study, we used reactive molecular dynamics simulations to analyze pattern collapse, with a focus on bondings and reactions. To simulate pattern deformation during the drying process of wet cleaning, we created a FinFET model as a HAR structure. The surface of this model was terminated with hydrogen atoms. The widths between the patterns were changed in order to create a Laplace pressure difference when water molecules were placed on

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19

Yang, Wei, Yiqiang Hong, Youpei Du, et al. "Reaction Pathway Analysis of Methane and Propylene Cracking: A Reactive Force Field Simulation Approach." Materials 18, no. 12 (2025): 2672. https://doi.org/10.3390/ma18122672.

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This study presents the development and validation of an elementary reaction pathway tracking algorithm based on reactive force field simulations, enabling the dynamic monitoring of cracking products at the 20,000-atom scale, the accurate identification of chain reaction pathways, and the comprehensive tracking of large carbon chain formation. The research demonstrates that the differences between methane and propylene cracking–polymerization reactions primarily stem from disparities in bond dissociation energies, radical stabilities, and molecular topologies, and the operation of molecular dy

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20

Pan, Cunjia, Qiaoyue Chen, Danfeng Liu, Mingming Ding, and Lili Zhang. "Reactive molecular dynamics simulations investigating ROS-mediated HIV damage from outer gp120 protein to internal capsid protein." RSC Advances 15, no. 1 (2025): 331–36. https://doi.org/10.1039/d4ra07023b.

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21

Zhang, Xiumei, Mark A. Tschopp, Mark F. Horstemeyer, Sheldon Q. Shi, and Jun Cao. "Mechanical properties of amorphous cellulose using molecular dynamics simulations with a reactive force field." International Journal of Modelling, Identification and Control 18, no. 3 (2013): 211. http://dx.doi.org/10.1504/ijmic.2013.052814.

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22

Sanz-Navarro, Carlos F., Per-Olof Åstrand, De Chen, et al. "Molecular Dynamics Simulations of Carbon-Supported Ni Clusters Using the Reax Reactive Force Field." Journal of Physical Chemistry C 112, no. 33 (2008): 12663–68. http://dx.doi.org/10.1021/jp711825a.

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23

Oberhoffer, Simon, Albert M. Iskandarov, and Yoshitaka Umeno. "A Reactive Force Field (ReaxFF) for Molecular Dynamics Simulations of NiO Reduction in H2Environments." ECS Transactions 78, no. 1 (2017): 2765–71. http://dx.doi.org/10.1149/07801.2765ecst.

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24

Barcaro, Giovanni, Susanna Monti, Luca Sementa, and Vincenzo Carravetta. "Parametrization of a Reactive Force Field (ReaxFF) for Molecular Dynamics Simulations of Si Nanoparticles." Journal of Chemical Theory and Computation 13, no. 8 (2017): 3854–61. http://dx.doi.org/10.1021/acs.jctc.7b00445.

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25

Deng, Lu, Shingo Urata, Yasuyuki Takimoto, et al. "Structural features of sodium silicate glasses from reactive force field‐based molecular dynamics simulations." Journal of the American Ceramic Society 103, no. 3 (2019): 1600–1614. http://dx.doi.org/10.1111/jace.16837.

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26

Huang, H. S., L. Q. Ai, A. C. T. van Duin, M. Chen, and Y. J. Lü. "ReaxFF reactive force field for molecular dynamics simulations of liquid Cu and Zr metals." Journal of Chemical Physics 151, no. 9 (2019): 094503. http://dx.doi.org/10.1063/1.5112794.

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27

Ospina-Acevedo, Francisco, Ningxuan Guo, and Perla B. Balbuena. "Lithium oxidation and electrolyte decomposition at Li-metal/liquid electrolyte interfaces." Journal of Materials Chemistry A 8, no. 33 (2020): 17036–55. http://dx.doi.org/10.1039/d0ta05132b.

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We examine the evolution of events occurring when a Li metal surface is in contact with a 2 M solution of a Li salt, via classical molecular dynamics simulations with a reactive force field allowing bond breaking and bond forming.

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28

Zhang, Jinping, Yubing Si, Can Leng, and Baocheng Yang. "Molecular dynamics simulation of Al–SiO2 sandwich nanostructure melting and low-temperature energetic reaction behavior." RSC Advances 6, no. 64 (2016): 59313–18. http://dx.doi.org/10.1039/c6ra09570d.

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The heating and low temperature thermite reactions of the Al/SiO<sub>2</sub> sandwich nanostructure are investigated by MD simulations in combination with the reactive force field. The results show that the melting temperature of this structure is ∼1400 K.

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29

Shen, X. J., Y. Xiao, W. Dong, X. H. Yan, and H. F. Busnengo. "Molecular dynamics simulations based on reactive force-fields for surface chemical reactions." Computational and Theoretical Chemistry 990 (June 2012): 152–58. http://dx.doi.org/10.1016/j.comptc.2012.03.012.

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30

Cowen, Benjamin J., and Mohamed S. El-Genk. "Bond-order reactive force fields for molecular dynamics simulations of crystalline silica." Computational Materials Science 111 (January 2016): 269–76. http://dx.doi.org/10.1016/j.commatsci.2015.09.042.

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31

Zhang, Zhijun, Hanyu Zhang, Jun Chai, Liang Zhao, and Li Zhuang. "Reactive molecular dynamics simulation of oil shale combustion using the ReaxFF reactive force field." Energy Sources, Part A: Recovery, Utilization, and Environmental Effects 43, no. 3 (2019): 349–60. http://dx.doi.org/10.1080/15567036.2019.1624887.

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32

Wang, Xue-lei, Wei Xu, Wen-bing Zhu, and Qing-min Li. "Reactive Molecular Dynamics Simulation of Transformer Oil Pyrolysis Based on ReaxFF Reactive Force Field." IOP Conference Series: Materials Science and Engineering 486 (July 10, 2019): 012029. http://dx.doi.org/10.1088/1757-899x/486/1/012029.

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33

Palacios-Rivera, Rogger, David C. Malaspina, Nir Tessler, et al. "Surface specificity and mechanistic pathway of de-fluorination of C60F48 on coinage metals." Nanoscale Advances 2, no. 10 (2020): 4529–38. http://dx.doi.org/10.1039/d0na00513d.

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Depending on the metal, C<sub>60</sub>F<sub>48</sub> molecules lose all the fluorine atoms and transform to C<sub>60</sub> at room temperature. Molecular dynamics simulations with ReaxFF reactive force field provide a detailed mechanistic picture of the surface-induced de-fluorination.

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34

Asthana, Abhishek, and Dean R. Wheeler. "A polarizable reactive force field for water to enable molecular dynamics simulations of proton transport." Journal of Chemical Physics 138, no. 17 (2013): 174502. http://dx.doi.org/10.1063/1.4798457.

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35

Hong, Sungwook, and Adri C. T. van Duin. "Molecular Dynamics Simulations of the Oxidation of Aluminum Nanoparticles using the ReaxFF Reactive Force Field." Journal of Physical Chemistry C 119, no. 31 (2015): 17876–86. http://dx.doi.org/10.1021/acs.jpcc.5b04650.

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36

Liu, Yue, Jiayi Hu, Hua Hou, and Baoshan Wang. "ReaxFF reactive force field development and application for molecular dynamics simulations of heptafluoroisobutyronitrile thermal decomposition." Chemical Physics Letters 751 (July 2020): 137554. http://dx.doi.org/10.1016/j.cplett.2020.137554.

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37

Yang, Zhen, and Yuan-hang He. "Pyrolysis of CL20-BTF Co-crystal via ReaxFF-lg Reactive Force Field Molecular Dynamics Simulations." Chinese Journal of Chemical Physics 29, no. 5 (2016): 557–63. http://dx.doi.org/10.1063/1674-0068/29/cjcp1603054.

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38

Galván, César G., José M. Cabrera-Trujillo, Ivonne J. Hernández-Hernández, and Luis A. Pérez. "Molecular dynamics approach for crystal structures of methane A and B." International Journal of Modern Physics C 28, no. 04 (2017): 1750048. http://dx.doi.org/10.1142/s0129183117500486.

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The carbon structures of phases A and B of methane are investigated through classical molecular dynamics simulations using optimized potentials for liquid simulations all-atom force fields as well as ReaxFF reactive force fields. Both final thermodynamic states were obtained by the proper ramping of temperature and pressure through well-known regions of methane’s phase diagram using the isothermal–isobaric (NPT) ensemble. Our calculated structures are in good agreement with very recent experimental data. The knowledge of these phases is the basis for the study of methane at high pressures.

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39

Ilyin, Daniil V., William A. Goddard, Julius J. Oppenheim, and Tao Cheng. "First-principles–based reaction kinetics from reactive molecular dynamics simulations: Application to hydrogen peroxide decomposition." Proceedings of the National Academy of Sciences 116, no. 37 (2018): 18202–8. http://dx.doi.org/10.1073/pnas.1701383115.

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This paper presents our vision of how to use in silico approaches to extract the reaction mechanisms and kinetic parameters for complex condensed-phase chemical processes that underlie important technologies ranging from combustion to chemical vapor deposition. The goal is to provide an analytic description of the detailed evolution of a complex chemical system from reactants through various intermediates to products, so that one could optimize the efficiency of the reactive processes to produce the desired products and avoid unwanted side products. We could start with quantum mechanics (QM) t

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40

Assowe, O., Olivier Politano, Vincent Vignal, Patrick Arnoux, and B. Diawara. "A Reactive Force Field Molecular Dynamics Simulation Study of Corrosion of Nickel." Defect and Diffusion Forum 323-325 (April 2012): 139–45. http://dx.doi.org/10.4028/www.scientific.net/ddf.323-325.139.

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The interaction of water molecules on a nickel surface was studied using ReaxFF (reactive force field) molecular dynamics.This approach was originally developed by van Duinet al.to study the hydrocarbon chemistry and the catalytic properties of organic compounds. To our knowledge, this method has not been used to study the corrosion processes of nickel exposed to water, which is what we set out to achieve in the present investigation. To do so, calculations were first performed using ReaxFF in order to reproduce certain well-known properties of pure nickel and nickel-water systems. This allowe

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41

Avakyan, L. A., A. V. Skidanenko, Ya A. Vakulenko, et al. "New Reactive Force Field for the Molecular Dynamics Simulation of Borate Systems." Journal of Structural Chemistry 66, no. 1 (2025): 165–75. https://doi.org/10.1134/s0022476625010159.

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42

Bai, Zhongze, Xi Zhuo Jiang, and Kai H. Luo. "Reactive force field molecular dynamics simulation of pyridine combustion assisted by an electric field." Fuel 333 (February 2023): 126455. http://dx.doi.org/10.1016/j.fuel.2022.126455.

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43

Monteferrante, Michele, Sauro Succi, Dario Pisignano, and Marco Lauricella. "Simulating Polymerization by Boltzmann Inversion Force Field Approach and Dynamical Nonequilibrium Reactive Molecular Dynamics." Polymers 14, no. 21 (2022): 4529. http://dx.doi.org/10.3390/polym14214529.

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The radical polymerization process of acrylate compounds is, nowadays, numerically investigated using classical force fields and reactive molecular dynamics, with the aim to probe the gel-point transition as a function of the initial radical concentration. In the present paper, the gel-point transition of the 1,6-hexanediol dimethacrylate (HDDMA) is investigated by a coarser force field which grants a reduction in the computational costs, thereby allowing the simulation of larger system sizes and smaller radical concentrations. Hence, the polymerization is investigated using reactive classical

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44

Ashraf, Chowdhury, Abhishek Jain, Yuan Xuan, and Adri C. T. van Duin. "ReaxFF based molecular dynamics simulations of ignition front propagation in hydrocarbon/oxygen mixtures under high temperature and pressure conditions." Physical Chemistry Chemical Physics 19, no. 7 (2017): 5004–17. http://dx.doi.org/10.1039/c6cp08164a.

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45

Hamilton, Brenden W., Pilsun Yoo, Michael N. Sakano, Md Mahbubul Islam, and Alejandro Strachan. "High-pressure and temperature neural network reactive force field for energetic materials." Journal of Chemical Physics 158, no. 14 (2023): 144117. http://dx.doi.org/10.1063/5.0146055.

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Reactive force fields for molecular dynamics have enabled a wide range of studies in numerous material classes. These force fields are computationally inexpensive compared with electronic structure calculations and allow for simulations of millions of atoms. However, the accuracy of traditional force fields is limited by their functional forms, preventing continual refinement and improvement. Therefore, we develop a neural network-based reactive interatomic potential for the prediction of the mechanical, thermal, and chemical responses of energetic materials at extreme conditions. The training

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46

Woellner, Cristiano F., Tiago Botari, Eric Perim, and Douglas S. Galvão. "Mechanical Properties of Schwarzites - A Fully Atomistic Reactive Molecular Dynamics Investigation." MRS Advances 3, no. 8-9 (2018): 451–56. http://dx.doi.org/10.1557/adv.2018.124.

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ABSTRACTSchwarzites are crystalline, 3D porous structures with a stable negative curvature formed of sp2-hybridized carbon atoms. These structures present topologies with tunable porous size and shape and unusual mechanical properties. In this work, we have investigated the mechanical behavior under compressive strain and energy absorption of four different Schwarzites. We considered two Schwarzites families, the so-called Gyroid and Primitive and two structures from each family. We carried out reactive molecular dynamics simulations, using the ReaxFF force field as available in the LAMMPS cod

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47

Lascane, Leonardo Gois, Eliezer Fernando Oliveira, and Augusto Batagin-Neto. "Polyfuran-based chemical sensors: reactivity analysis via Fukui indexes and reactive molecular dynamics." MRS Advances 5, no. 10 (2020): 497–503. http://dx.doi.org/10.1557/adv.2020.203.

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ABSTRACTIn the present study we employ electronic structure calculations (based on Density Functional Theory -DFT approach) and Fully Atomistic Reactive Molecular Dynamics (FARMD) simulations (based on ReaxFF reactive force field) to evaluate the reactivity of branched polyfuran (PF) derivatives and identify promising systems for chemical sensing. Condensed-to-atoms Fukui indexes (CAFI) were employed to identify the most reactive sites on the oligomers structure. The chemical sensing abilities of the most promising systems were evaluated via FARMD simulations in the presence of distinct gaseou

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48

Keil, Frerich J. "Molecular Modelling for Reactor Design." Annual Review of Chemical and Biomolecular Engineering 9, no. 1 (2018): 201–27. http://dx.doi.org/10.1146/annurev-chembioeng-060817-084141.

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Chemical reactor modelling based on insights and data on a molecular level has become reality over the last few years. Multiscale models describing elementary reaction steps and full microkinetic schemes, pore structures, multicomponent adsorption and diffusion inside pores, and entire reactors have been presented. Quantum mechanical (QM) approaches, molecular simulations (Monte Carlo and molecular dynamics), and continuum equations have been employed for this purpose. Some recent developments in these approaches are presented, in particular time-dependent QM methods, calculation of van der Wa

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49

Yu, Shi, Ruizhi Chu, Xiao Li, Guoguang Wu, and Xianliang Meng. "Combined ReaxFF and Ab Initio MD Simulations of Brown Coal Oxidation and Coal–Water Interactions." Entropy 24, no. 1 (2021): 71. http://dx.doi.org/10.3390/e24010071.

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In this manuscript, we use a combination of Car–Parrinello molecular dynamics (CPMD) and ReaxFF reactive molecular dynamics (ReaxFF-MD) simulations to study the brown coal–water interactions and coal oxidation. Our Car–Parrinello molecular dynamics simulation results reveal that hydrogen bonds dominate the water adsorption process, and oxygen-containing functional groups such as carboxyl play an important role in the interaction between brown coal and water. The discrepancy in hydrogen bonds formation between our simulation results by ab initio molecular dynamics (CPMD) and that by ReaxFF-MD i

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50

Zhang, Xiu Mei, M. A. Tschopp, Sheldon Q. Shi, and Jun Cao. "Molecular Dynamics Simulations of the Glass Transition Temperature of Amorphous Cellulose." Applied Mechanics and Materials 214 (November 2012): 7–11. http://dx.doi.org/10.4028/www.scientific.net/amm.214.7.

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Molecular modeling and dynamics simulations were used to generate equation of state properties of amorphous cellulose with the reactive force field ReaxFF which has been extensively parameterized and validated for hydrocarbon in a previous communication. Obtaining specific volume as a function of temperature for amorphous cellulose, the change in slope of the specific volume vs. temperature curves can be used to locate glass transition temperatures (Tg) reliably. With the results, there was reasonable agreement between experimental results and values of density and Tg obtained from the simulat

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