Development, applications and challenges of ReaxFF reactive force field in molecular simulations

doi:10.1007/s11705-015-1545-z

Front. Chem. Sci. Eng.

2016, Vol. 10

Issue (1) : 16-38 https://doi.org/10.1007/s11705-015-1545-z

REVIEW ARTICLE

Development, applications and challenges of ReaxFF reactive force field in molecular simulations

You Han¹, Dandan Jiang¹, Jinli Zhang¹(

), Wei Li¹, Zhongxue Gan², Junjie Gu³

¹. School of Chemical Engineering and Technology, Tianjin University, Tianjin 300072, China
². ENN Group, State Key Laboratory of Low Carbon Energy of Coal, Langfang 065001, China
³. Mechanical and Aerospace Engineering, Carleton University, 1125 Colonel By Drive, Ottawa, Ontario K1S5B6, Canada

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Abstract

As an advanced and new technology in molecular simulation fields, ReaxFF reactive force field has been developed and widely applied during the last two decades. ReaxFF bridges the gap between quantum chemistry (QC) and non-reactive empirical force field based molecular simulation methods, and aims to provide a transferable potential which can describe many chemical reactions with bond formation and breaking. This review presents an overview of the development and applications of ReaxFF reactive force field in the fields of reaction processes, biology and materials, including (1) the mechanism studies of organic reactions under extreme conditions (like high temperatures and pressures) related with high-energy materials, hydrocarbons and coals, (2) the structural properties of nanomaterials such as graphene oxides, carbon nanotubes, silicon nanowires and metal nanoparticles, (3) interfacial interactions of solid-solid, solid-liquid and biological/inorganic surfaces, (4) the catalytic mechanisms of many types of metals and metal oxides, and (5) electrochemical mechanisms of fuel cells and lithium batteries. The limitations and challenges of ReaxFF reactive force field are also mentioned in this review, which will shed light on its future applications to a wider range of chemical environments.

Keywords ReaxFF reaction mechanism nanomaterials interfacial interaction catalyst fuel cell

Corresponding Author(s): Jinli Zhang

Online First Date: 18 November 2015 Issue Date: 29 February 2016

Cite this article:

You Han,Dandan Jiang,Jinli Zhang, et al. Development, applications and challenges of ReaxFF reactive force field in molecular simulations[J]. Front. Chem. Sci. Eng., 2016, 10(1): 16-38.

URL:

https://academic.hep.com.cn/fcse/EN/10.1007/s11705-015-1545-z
https://academic.hep.com.cn/fcse/EN/Y2016/V10/I1/16

Fig.1 Comparison of QM with ReaxFF potential energy surfaces for the ODH conversion of two propane molecules on a V₄O₁₀ cluster proceeding via the SS-VAFR mechanism. The structures labeled TS correspond to transition states [17]

Time	Development
2010.02	C/H/Ni ReaxFF with parameters describing C?C, C?H, C?Ni, H?Ni and Ni?Ni bonding [20].
2010.02?2010.08	Cu/O/H/Cl ReaxFF developed by extensive training against a large database of QM-based structures and energies [21,22].
2010.04	ReaxFF associated with ammonia borane [23].
2010.05	Fe/O/H ReaxFF containing structures, energies and reactions relevant to the Fe²⁺/Fe³⁺ water system [24].
2010.09	Gold-oxygen ReaxFF related to binding energies, heats of formation of gold oxides and equations of state of gold oxides [25].
2010.12	ReaxFF associated with glycine to reproduce the quantum mechanically derived energies of species in several glycine conformers and glycine-water complexes training sets [26].
2011.01	ReaxFF with parameters optimized against a training set containing reaction energy and transition state data of important reactions of hydrogen combustion [27].
2011.07	Au-S-C-H ReaxFF to simulate gold-thiol systems and study cluster deposition on self-assembled monolayers [28].
2011.08	ReaxFF for aqueous-calcium carbonate systems [29].
2011.11	Li-Al-Si-O ReaxFF developed by DFT calculations of structural properties of a number of bulk phase oxides, silicates and aluminates, as well as of several representative clusters [30].
2012.03	Ca/Al/H/O/S ReaxFF to describe the structures, energetics, and forces from QM on prototypical systems [31].
2012.11	Fe/Al/Ni alloys ReaxFF based on QM calculations including equations of state of alloy crystal phases, surface energies, and adatom binding energy at various metal surface sites to describe bulk phase behavior at a wide range of pressure conditions [32].
2012.12	ReaxFF^GSi _SiO based on previous ReaxFF_SiO to describe oxygen-silica gas-surface interaction [33].
2013.01	ReaxFF for hydridopolycarbosilane (HPCS) to describe the process involved in the thermal decomposition of HPCS to form SiC nanoporous membranes [34].
2013.02	ReaxFF for Zirconium and Hafnium Di-Boride to enable modeling of chemical reactions [35].
2013.02	ReaxFF for the [Nb₆O₁₉H_x]^(8−x)−Lindqvist polyoxoanion to investigate the properties of the [Nb₆O₁₉H_x]^(8−x)− Lindqvist polyoxoanion, x = 0−8, in water [36].
2013.05	Ti-O-H ReaxFF based on DFT calculations on molecular clusters and periodic systems (both bulk crystals and surfaces) to reproduce accurately the QM training set for structures and energetics of small clusters and describe the relative energetics for rutile, brookite, and anatase [37].
2013.05	ReaxFF for aluminum-molybdenum alloy to study the thermite reactions of Al-MoO₃ system [38].
2013.05	ReaxFF for magnesium sulfate hydrates using DFT data to accurately simulate the dynamics of the systems [39].
2013.07	Pd-O ReaxFF for oxidation process over Pd catalysts [40].
2013.07	ReaxFF for peptide and protein based on previous glycine parameters to describe possible reaction mechanisms involving amino acids, and the evolution of the protonation state of amino acid side chains in solution [41].
2013.09	Au-S-C-H ReaxFF improved with good agreement with DFT geometries of small clusters and gold-thiolate nanoparticles [42].
2013.10	Li-Si ReaxFF using the Si parameters developed by van Duin et al. [6] and being further trained to model Li-Si systems [43].
2014.01	ReaxFF parametrized for ammonium nitrate [44].
2014.06	ReaxFF for electrophilic substitution of an aromatic system because the pre-existing ReaxFF for C/H/O/Si was unable to reproduce the required C?C bond formation for benzene or twin monomer [45].
2014.08	ReaxFF optimized to model the gelation of alkoxysilanes in bulk precursor solution [46].
2014.09	ReaxFF to study the influence of intrinsic point defects on the chemistry with TiO₂ condensed phases [47].
2014.10	ReaxFF for tetrabutylphosphonium glycinate/CO₂mixtures [48].
2014.11	ReaxFF parameters describing Pt-Pt and Pt-O interactions [49].
2015.02	ReaxFF for aluminum-nitrogen interaction embedded in the combination of the aluminum-water and glycine force fields previously defined [50].

Tab.1 The development of ReaxFF since 2010 [6,20–50]

Fig.2 Elements described by ReaxFF [51]

Fig.3 Snapshots from the ReaxFF MD simulations of TNT’s degradation in SCWO system [63]. (a) Initial situation of TNT and O₂; (b) TNT interacts with O₂; (c) O₂ finishes attaching to TNT; (d) O atom from O₂ embeds in aromatic ring of TNT

Fig.4 Fitted rate constant versus inverse temperature from ReaxFF MD simulations at various densities [70]

Fig.5 The primary reaction paths of coal pyrolysis in SCW derived from ReaxFF MD simulations [78]

Fig.6 Atomic structure of hydrated multilayer GO at 300?K containing (a) 0.9 and (b) 25.8?wt-% of water. The individual GO layers are 3.4?nm × 3.0?nm and have a chemical composition of C₁₀O₁(OH)₁. The average interlayer distances are (a) 5.1?Å and (b) 9.0?Å. Carbon, oxygen, and hydrogen atoms are represented by gray, red, and white spheres, respectively [90]

Fig.7 Analysis of (a) postoxidation structures obtained at 300 and 1273?K by (b) their Si-suboxide components and (c) their mass density distribution [99]

Fig.8 Relationship between cohesive energy and Pt particle size [105]

Fig.9 (a) Snapshot from an MD simulation of water on anatase (101) at 3.0 monolayer coverage; (b) density plot of titanium (red) and oxygen (blue) atoms over anatase (101). The numbers and arrows indicate the heights of the n^th water layer; (c) perpendicular distance of the water-oxygen atoms from the plane containing the surface Ti_5c atoms over anatase (101) [114]

Fig.10 Snapshots of ReaxFF dynamic simulations of five C₆₀ balls coalescing inside a (10,10) nanotube (diameter approximately 1.38?nm) at 1800?K with two Ni atoms between each C₆₀ pair. The SWCN is not shown here for clarity [121]

Fig.11 The snapshot of phase boundary formed between c-Si and a-Li_xSi [137]

Fig.12 (a) Simulation snapshot at 10?ps: cyan, red, gray, purple represent carbon, oxygen, hydrogen, lithium atoms, respectively; (b), (c) two dimensional temperature distributions, and (d) at 1, 100, and 300?ps, respectively. Temperature in the color bar is in K: (e) system temperature profile with simulation time, and (f) surface plot showing Li-concentration as function of both cell length and time [138]

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74	F Castro-Marcano, A M Kamat, M F Russo Jr, A C T van Duin, J P Mathews. Combustion of an Illinois No. 6 coal char simulated using an atomistic char representation and the ReaxFF reactive force field. Combustion and Flame, 2012, 159(3): 1272–1285 https://doi.org/10.1016/j.combustflame.2011.10.022
75	B Chen, X Y Wei, Z S Yang, C Liu, X Fan, Y Qing, Z M Zong. ReaxFF reactive force field for molecular dynamics simulations of lignite depolymerization in supercritical methanol with lignite-related model compounds. Energy & Fuels, 2012, 26(2): 984–989 https://doi.org/10.1021/ef201234j
76	B Chen, Z J Diao, H Y Lu. Using the ReaxFF reactive force field for molecular dynamics simulations of the spontaneous combustion of lignite with the Hatcher lignite model. Fuel, 2014, 116: 7–13 https://doi.org/10.1016/j.fuel.2013.07.113
77	M Zheng, X X Li, J Liu, L Guo. Initial chemical reaction simulation of coal pyrolysis via ReaxFF molecular dynamics. Energy & Fuels, 2013, 27(6): 2942–2951 https://doi.org/10.1021/ef400143z
78	J L Zhang, X X Weng, Y Han, W Li, J Y Cheng, Z X Gan, J J Gu. The effect of supercritical water on coal pyrolysis and hydrogen production: A combined ReaxFF and DFT study. Fuel, 2013, 108: 682–690 https://doi.org/10.1016/j.fuel.2013.01.064
79	K Chenoweth, S Cheung, A C T van Duin, W A Goddard, E M Kober. Simulations on the thermal decomposition of a poly(dimethylsiloxane) polymer using the ReaxFF reactive force field. Journal of the American Chemical Society, 2005, 127(19): 7192–7202 https://doi.org/10.1021/ja050980t
80	D E Jiang, A C T van Duin, W A Goddard, S Dai. Simulating the initial stage of phenolic resin carbonization via the ReaxFF reactive force field. Journal of Physical Chemistry A, 2009, 113(25): 6891–6894 https://doi.org/10.1021/jp902986u
81	Z Q Zhang, K F Yan, J L Zhang. ReaxFF molecular dynamics simulations of non-catalytic pyrolysis of triglyceride at high temperatures. RSC Advances, 2013, 3(18): 6401–6407 https://doi.org/10.1039/c3ra22902e
82	A Beste. ReaxFF study of the oxidation of lignin model compounds for the most common linkages in softwood in view of carbon fiber production. Journal of Physical Chemistry A, 2014, 118(5): 803–814 https://doi.org/10.1021/jp410454q
83	A Beste. ReaxFF study of the oxidation of softwood lignin in view of carbon fiber production. Energy & Fuels, 2014, 28(11): 7007–7013 https://doi.org/10.1021/ef501901p
84	R Zhu, F Janetzko, Y Zhang, A C T van Duin, W A Goddard, D R Salahub. Characterization of the active site of yeast RNA polymerase II by DFT and ReaxFF calculations. Theoretical Chemistry Accounts, 2008, 120(4-6): 479–489 https://doi.org/10.1007/s00214-008-0440-9
85	R M Abolfath, A C T van Duin, T Brabec. Reactive molecular dynamics study on the first steps of DNA damage by free hydroxyl radicals. Journal of Physical Chemistry A, 2011, 115(40): 11045–11049 https://doi.org/10.1021/jp204894m
86	R M Abolfath, D J Carlson, Z J Chen, R Nath. A molecular dynamics simulation of DNA damage induction by ionizing radiation. Physics in Medicine and Biology, 2013, 58(20): 7143–7157 https://doi.org/10.1088/0031-9155/58/20/7143
87	J L Zhang, J T Gu, Y Han, W Li, Z X Gan, J J Gu. Analysis of degradation mechanism of disperse orange 25 in supercritical water oxidation using molecular dynamic simulations based on the reactive force field. Journal of Molecular Modeling, 2015, 21(3): 54-1–54-13
88	X Huang, H Yang, A C T van Duin, K J Hsia, S L Zhang. Chemomechanics control of tearing paths in graphene. Physical Review B: Condensed Matter and Materials Physics, 2012, 85(19): 195453-1–195453-6 https://doi.org/10.1103/PhysRevB.85.195453
89	A Bagri, C Mattevi, M Acik, Y J Chabal, M Chhowalla, V B Shenoy. Structural evolution during the reduction of chemically derived graphene oxide. Nature Chemistry, 2010, 2(7): 581–587 https://doi.org/10.1038/nchem.686
90	N V Medhekar, A Ramasubramaniam, R S Ruoff, V B Shenoy. Hydrogen bond networks in graphene oxide composite paper: Structure and mechanical properties. ACS Nano, 2010, 4(4): 2300–2306 https://doi.org/10.1021/nn901934u
91	S S Han, J K Kang, H M Lee, A C T van Duin, W A Goddard. Liquefaction of H2 molecules upon exterior surfaces of carbon nanotube bundles. Applied Physics Letters, 2005, 86(20): 203108-1–203108-3 https://doi.org/10.1063/1.1929084
92	E C Neyts, A C T van Duin, A Bogaerts. Changing chirality during single-walled carbon nanotube growth: A reactive molecular dynamics/Monte Carlo study. Journal of the American Chemical Society, 2011, 133(43): 17225–17231 https://doi.org/10.1021/ja204023c
93	E Zaminpayma, K Mirabbaszadeh. Interaction between single-walled carbon nanotubes and polymers: A molecular dynamics simulation study with reactive force field. Computational Materials Science, 2012, 58: 7–11 https://doi.org/10.1016/j.commatsci.2012.01.023
94	D Papkov, A M Beese, A Goponenko, Y Zou, M Naraghi, H D Espinosa, B Saha, G C Schatz, A Moravsky, R Loutfy, S T Nguyen, Y Dzenis. Extraordinary improvement of the graphitic structure of continuous carbon nanofibers templated with double wall carbon nanotubes. ACS Nano, 2013, 7(1): 126–142 https://doi.org/10.1021/nn303423x
95	N Ning, F Calvo, A C T van Duin, D J Wales, H Vach. Spontaneous self-assembly of silica nanocages into inorganic framework materials. Journal of Physical Chemistry C, 2009, 113(2): 518–523 https://doi.org/10.1021/jp804528z
96	A P Garcia, M J Buehler. Bioinspired nanoporous silicon provides great toughness at great deformability. Computational Materials Science, 2010, 48(2): 303–309 https://doi.org/10.1016/j.commatsci.2010.01.011
97	A P Garcia, D Sen, M J Buehler. Hierarchical silica nanostructures inspired by diatom algae yield superior deformability, toughness, and strength. Metallurgical and Materials Transactions. A, Physical Metallurgy and Materials Science, 2011, 42A(13): 3889–3897 https://doi.org/10.1007/s11661-010-0477-y
98	S Nedd, T Kobayashi, C H Tsai, I I Slowing, M Pruski, M S Gordon. Using a reactive force field to correlate mobilities obtained from solid-state 13C NMR on mesoporous silica nanoparticle systems. Journal of Physical Chemistry C, 2011, 115(33): 16333–16339 https://doi.org/10.1021/jp204510m
99	U Khalilov, G Pourtois, A C T van Duin, E C Neyts. Self-limiting oxidation in small-diameter Si nanowires. Chemistry of Materials, 2012, 24(11): 2141–2147 https://doi.org/10.1021/cm300707x
100	P X Song, Y L Ding, D S Wen. A reactive molecular dynamic simulation of oxidation of a silicon nanocluster. Journal of Nanoparticle Research, 2013, 15(1): 1309-1–1309-11
101	J A Keith, D Fantauzzi, T Jacob, A C T van Duin. Reactive forcefield for simulating gold surfaces and nanoparticles. Physical Review B: Condensed Matter and Materials Physics, 2010, 81(23): 235404-1–235404-8 https://doi.org/10.1103/PhysRevB.81.235404
102	C R Iacovella, W R French, B G Cook, P R C Kent, P T Cummings. Role of polytetrahedral structures in the elongation and rupture of gold nanowires. ACS Nano, 2011, 5(12): 10065–10073 https://doi.org/10.1021/nn203941r
103	M Raju, A C T van Duin, K A Fichthorn. Mechanisms of oriented attachment of TiO2 nanocrystals in vacuum and humid environments: Reactive molecular dynamics. Nano Letters, 2014, 14(4): 1836–1842 https://doi.org/10.1021/nl404533k
104	T P Senftle, M J Janik, A C T van Duin. A ReaxFF investigation of hydride formation in palladium nanoclusters via Monte Carlo and molecular dynamics simulations. Journal of Physical Chemistry C, 2014, 118(9): 4967–4981 https://doi.org/10.1021/jp411015a
105	H Y Cheng, Y A Zhu, D Chen, P O Åstrand, P Li, Z W Qi, X G Zhou. Evolution of carbon nanofiber-supported Pt nanoparticles of different particle sizes: A molecular dynamics study. Journal of Physical Chemistry C, 2014, 118(41): 23711–23722 https://doi.org/10.1021/jp505554w
106	X Q Zhang, E Iype, S V Nedea, A P J Jansen, B M Szyja, E J M Hensen, R A van Santen. Site stability on cobalt nanoparticles: A molecular dynamics ReaxFF reactive force field study. Journal of Physical Chemistry C, 2014, 118(13): 6882–6886 https://doi.org/10.1021/jp500053u
107	Q Zhang, Y Qi, L G Hector, T Ҫağin, W A Goddard. Atomic simulations of kinetic friction and its velocity dependence at Al/Al and α-Al2O3/α-Al2O3 interfaces. Physical Review B: Condensed Matter and Materials Physics, 2005, 72(4): 045406-1–045406-12 https://doi.org/10.1103/PhysRevB.72.045406
108	M F Russo Jr, R Li, M Mench, A C T van Duin. Molecular dynamic simulation of aluminum-water reactions using the ReaxFF reactive force field. International Journal of Hydrogen Energy, 2011, 36(10): 5828–5835 https://doi.org/10.1016/j.ijhydene.2011.02.035
109	J C Fogarty, H M Aktulga, A Y Grama, A C T van Duin, S A Pandit. A reactive molecular dynamics simulation of the silica-water interface. Journal of Chemical Physics, 2010, 132(17): 174704-1–174704-10 https://doi.org/10.1063/1.3407433
110	J Quenneville, R S Taylor, A C T van Duin. Reactive molecular dynamics studies of DMMP adsorption and reactivity on amorphous silica surfaces. Journal of Physical Chemistry C, 2010, 114(44): 18894–18902 https://doi.org/10.1021/jp104547u
111	U Khalilov, G Pourtois, A C T van Duin, E C Neyts. Hyperthermal oxidation of Si(100)2×1 surfaces: Effect of growth temperature. Journal of Physical Chemistry C, 2012, 116(15): 8649–8656 https://doi.org/10.1021/jp300506g
112	D Raymand, A C T van Duin, D Spångberg, W A Goddard III, K Hermansson. Water adsorption on stepped ZnO surfaces from MD simulation. Surface Science, 2010, 604(9-10): 741–752 https://doi.org/10.1016/j.susc.2009.12.012
113	D Raymand, A C T van Duin, W A Goddard III, K Hermansson, D Spångberg. Hydroxylation structure and proton transfer reactivity at the zinc oxide-water interface. Journal of Physical Chemistry C, 2011, 115(17): 8573–8579 https://doi.org/10.1021/jp106144p
114	M Raju, S Y Kim, A C T van Duin, K A Fichthorn. ReaxFF reactive force field study of the dissociation of water on titania surfaces. Journal of Physical Chemistry C, 2013, 117(20): 10558–10572 https://doi.org/10.1021/jp402139h
115	A Tilocca, A Selloni. Structure and reactivity of water layers on defect-free and defective anatase TiO2 (101) Surfaces. Journal of Physical Chemistry B, 2004, 108(15): 4743–4751 https://doi.org/10.1021/jp037685k
116	A Tilocca, A Selloni. DFT-GGA and DFT+U simulations of thin water layers on reduced TiO2 anatase. Journal of Physical Chemistry C, 2012, 116(14): 9114–9121 https://doi.org/10.1021/jp301624v
117	S Monti, A C T van Duin, S Y Kim, V Barone. Exploration of the conformational and reactive dynamics of glycine and diglycine on TiO2: Computational investigations in the gas phase and in solution. Journal of Physical Chemistry C, 2012, 116(8): 5141–5150 https://doi.org/10.1021/jp2121593
118	C Li, S Monti, V Carravetta. Journey toward the surface: How glycine adsorbs on titania in water solution. Journal of Physical Chemistry C, 2012, 116(34): 18318–18326 https://doi.org/10.1021/jp3060729
119	S Monti, C Li, V Carravetta. Reactive dynamics simulation of monolayer and multilayer adsorption of glycine on Cu(110). Journal of Physical Chemistry C, 2013, 117(10): 5221–5228 https://doi.org/10.1021/jp312828d
120	S Monti, V Carravetta, C Li, H Ågren. A computational study of the adsorption and reactive dynamics of diglycine on Cu(110). Journal of Physical Chemistry C, 2014, 118(7): 3610–3619 https://doi.org/10.1021/jp411191n
121	H B Su, R J Nielsen, A C T van Duin, W A Goddard III. Simulations on the effects of confinement and Ni-catalysis on the formation of tubular fullerene structures from peapod precursors. Physical Review B: Condensed Matter and Materials Physics, 2007, 75(13): 134107-1–134107-5 https://doi.org/10.1103/PhysRevB.75.134107
122	J E Mueller, A C T van Duin, W A Goddard III. Application of the ReaxFF reactive force field to reactive dynamics of hydrocarbon chemisorption and decomposition. Journal of Physical Chemistry C, 2010, 114(12): 5675–5685 https://doi.org/10.1021/jp9089003
123	L J Meng, J Jiang, J L Wang, F Ding. Mechanism of metal catalyzed healing of large structural defects in graphene. Journal of Physical Chemistry C, 2014, 118(1): 720–724 https://doi.org/10.1021/jp409471a
124	W Somers, A Bogaerts, A C T van Duin, E C Neyts. Interactions of plasma species on nickel catalysts: A reactive molecular dynamics study on the influence of temperature and surface structure. Applied Catalysis B: Environmental, 2014 (154-155): 1–8 https://doi.org/10.1016/j.apcatb.2014.01.061
125	T P Senftle, A C T van Duin, M J Janik. Determining in situ phases of a nanoparticle catalyst via grand canonical Monte Carlo simulations with the ReaxFF potential. Catalysis Communications, 2014, 52: 72–77 https://doi.org/10.1016/j.catcom.2013.12.001
126	Z Z Lin. Graphdiyne as a promising substrate for stabilizing Pt nanoparticle catalyst. Carbon, 2015, 86: 301–309 https://doi.org/10.1016/j.carbon.2015.02.014
127	W A Goddard, K Chenoweth, S Pudar, A C T van Duin, M J Cheng. Structures, mechanisms, and kinetics of selective ammoxidation and oxidation of propane over multi-metal oxide catalysts. Topics in Catalysis, 2008, 50(2-4): 2–18 https://doi.org/10.1007/s11244-008-9096-x
128	K Chenoweth, A C T van Duin, W A Goddard III. The ReaxFF Monte Carlo reactive dynamics method for predicting atomistic structures of disordered ceramics: Application to the Mo3VO x catalyst. Angewandte Chemie International Edition, 2009, 48(41): 7630–7634 https://doi.org/10.1002/anie.200902574
129	C Y Zhang, Y S Wen, X G Xue. Self-enhanced catalytic activities of functionalized graphene sheets in the combustion of nitromethane: Molecular dynamic simulations by molecular reactive force field. ACS Applied Materials & Interfaces, 2014, 6(15): 12235–12244 https://doi.org/10.1021/am501562m
130	C Bai, L C Liu, H Sun. Molecular dynamics simulations of methanol to olefin reactions in HZSM-5 zeolite using a ReaxFF force field. Journal of Physical Chemistry C, 2012, 116(12): 7029–7039 https://doi.org/10.1021/jp300221j
131	W Goddard III, B Merinov, A van Duin, T Jacob, M Blanco, V Molinero, S S Jang, Y H Jang. Multi-paradigm multi-scale simulations for fuel cell catalysts and membranes. Molecular Simulation, 2006, 32(3-4): 251–268 https://doi.org/10.1080/08927020600599709
132	A C T van Duin, B V Merinov, S S Jang, W A Goddard. ReaxFF reactive force field for solid oxide fuel cell systems with application to oxygen ion transport in yttria-stabilized zirconia. Journal of Physical Chemistry A, 2008, 112(14): 3133–3140 https://doi.org/10.1021/jp076775c
133	B V Merinov, J E Mueller, A C T van Duin, Q An, W A Goddard III. ReaxFF reactive force-field modeling of the triple-phase boundary in a solid oxide fuel cell. Journal of Physical Chemistry Letters, 2014, 5(22): 4039–4043 https://doi.org/10.1021/jz501891y
134	D Bedrov, G D Smith, A C T van Duin. Reactions of singly-reduced ethylene carbonate in lithium battery electrolytes: A molecular dynamics simulation study using the ReaxFF. Journal of Physical Chemistry A, 2012, 116(11): 2978–2985 https://doi.org/10.1021/jp210345b
135	H Li, X J Huang, L Q Chen, Z G Wu, Y Liang. A high capacity nano-Si composite anode material for lithium rechargeable batteries. Electrochemical and Solid-State Letters, 1999, 2(11): 547–549 https://doi.org/10.1149/1.1390899
136	A Magasinski, P Dixon, B Hertzberg, A Kvit, J Ayala, G Yushin. High-performance lithium-ion anodes using a hierarchical bottom-up approach. Nature Materials, 2010, 9(4): 353–358 https://doi.org/10.1038/nmat2725
137	S P Kim, D Datta, V B Shenoy. Atomistic mechanisms of phase boundary evolution during initial lithiation of crystalline silicon. Journal of Physical Chemistry C, 2014, 118(31): 17247–17253 https://doi.org/10.1021/jp502523t
138	M M Islam, V S Bryantsev, A C T van Duin. ReaxFF reactive force field simulations on the influence of Teflon on electrolyte decomposition during Li/SWCNT anode discharge in lithium-sulfur batteries. Journal of the Electrochemical Society, 2014, 161(8): E3009–E3014 https://doi.org/10.1149/2.005408jes
139	M M Islam, A Ostadhossein, O Borodin, A T Yeates, W W Tipton, R G Hennig, N Kumar, A C T van Duin. ReaxFF molecular dynamics simulations on lithiated sulfur cathode materials. Physical Chemistry Chemical Physics, 2015, 17(5): 3383–3393 https://doi.org/10.1039/C4CP04532G
140	H Jung, M Lee, B C Yeo, K R Lee, S S Han. Atomistic observation of the lithiation and delithiation behaviors of silicon nanowires using reactive molecular dynamics simulations. Journal of Physical Chemistry C, 2015, 119(7): 3447–3455 https://doi.org/10.1021/jp5094756
141	A K Rappé, W A Goddard. Charge equilibration for molecular dynamics simulations. Journal of Physical Chemistry, 1991, 95(8): 3358–3363 https://doi.org/10.1021/j100161a070
142	S M Valone, S R Atlas. An empirical charge transfer potential with correct dissociation limits. Journal of Chemical Physics, 2004, 120(16): 7262–7273 https://doi.org/10.1063/1.1676118
143	J Morales, T J Martínez. A new approach to reactive potentials with fluctuating charges: Quadratic valence-bond model. Journal of Physical Chemistry A, 2004, 108(15): 3076–3084 https://doi.org/10.1021/jp0369342
144	J Morales, T J Martínez. Classical fluctuating charge theories: The maximum entropy valence bond formalism and relationships to previous models. Journal of Physical Chemistry A, 2001, 105(12): 2842–2850 https://doi.org/10.1021/jp003823j
145	J H Chen, T D Martínez. QTPIE: Charge transfer with polarization current equalization. A fluctuating charge model with correct asymptotics. Chemical Physics Letters, 2007, 438(4-6): 315–320 https://doi.org/10.1016/j.cplett.2007.02.065
146	K Nomura, P E Small, R K Kalia, A Nakano, P Vashishta. An extended-Lagrangian scheme for charge equilibration in reactive molecular dynamics simulations. Computer Physics Communications, 2015, 192: 91–96 https://doi.org/10.1016/j.cpc.2015.02.023
147	K Nomura, R K Kalia, A Nakano, P Vashishta. A scalable parallel algorithm for large-scale reactive force-field molecular dynamics simulations. Computer Physics Communications, 2008, 178(2): 73–87 https://doi.org/10.1016/j.cpc.2007.08.014
148	H M Aktulga, J C Fogarty, S A Pandit, A Y Grama. Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques. Parallel Computing, 2012, 38(4-5): 245–259 https://doi.org/10.1016/j.parco.2011.08.005
149	H M Aktulga, S A Pandit, A C T van Duin, A Y Grama. Reactive molecular dynamics: Numerical methods and algorithmic techniques. SIAM Journal on Scientific Computing, 2012, 34(1): C1–C23 https://doi.org/10.1137/100808599
150	K Nomura, R K Kalia, A Nakano, P Vashishta, A C T van Duin, W A Goddard. Dynamic transition in the structure of an energetic crystal during chemical reactions at shock front prior to detonation. Physical Review Letters, 2007, 99(14): 148303-1–148303-4 https://doi.org/10.1103/PhysRevLett.99.148303
151	H P Chen, R K Kalia, E Kaxiras, G Lu, A Nakano, K Nomura, A C T van Duin, P Vashishta, Z S Yuan. Embrittlement of metal by solute segregation-induced amorphization. Physical Review Letters, 2010, 104(15): 155502-1–155502-4 https://doi.org/10.1103/PhysRevLett.104.155502
152	M Vedadi, A Choubey, K Nomura, R K Kalia, A Nakano, P Vashishta, A C T van Duin. Structure and dynamics of shock-induced nanobubble collapse in water. Physical Review Letters, 2010, 105(1): 014503-1–014503-4 https://doi.org/10.1103/PhysRevLett.105.014503
153	L C Liu, Y Liu, S V Zybin, H Sun, W A Goddard III. ReaxFF-lg: Correction of the ReaxFF reactive force field for London dispersion, with applications to the equations of state for energetic materials. Journal of Physical Chemistry A, 2011, 115(40): 11016–11022 https://doi.org/10.1021/jp201599t
154	E J Reed. Electron-ion coupling in shocked energetic materials. Journal of Physical Chemistry C, 2012, 116(3): 2205–2211 https://doi.org/10.1021/jp206769c
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