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

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.

Graphical abstract

Keywords

ReaxFF / reaction mechanism / nanomaterials / interfacial interaction / catalyst / fuel cell

References

[1] Allinger N L, Yuh Y H, Lii J H. Molecular mechanics. The MM3 force field for hydrocarbons.1. Journal of the American Chemical Society, 1989, 111(23): 8551–8566

[2] Allinger N L, Li F, Yan L, Tai J C. Molecular mechanics (MM3) calculations on conjugated hydrocarbons. Journal of Computational Chemistry, 1990, 11(7): 868–895

[3] Mayo S L, Olafson B D, Goddard W A. Dreiding: A generic force-field for molecular simulations. Journal of Physical Chemistry, 1990, 94(26): 8897–8909

[4] Rappé A K, Casewit C J, Colwell K S, Goddard W A, Skiff W M. UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations. Journal of the American Chemical Society, 1992, 114(25): 10024–10035

[5] van Duin A C T, Dasgupta S, Lorant F, Goddard W A, Reax F F. A reactive force field for hydrocarbons. Journal of Physical Chemistry A, 2001, 105(41): 9396–9409

[6] van Duin A C T, Strachan A, Stewman S, Zhang Q S, Xu X, Goddard W A. ReaxFF_SiO reactive force field for silicon and silicon oxide systems. Journal of Physical Chemistry A, 2003, 107(19): 3803–3811

[7] Han S S, Kang J K, Lee H M, van Duin A C T, Goddard W A. The theoretical study on interaction of hydrogen with single-walled boron nitride nanotubes. I. The reactive force field ReaxFFHBN development. Journal of Chemical Physics, 2005, 123(11): 114703-1–114703-8

[8] Zhang Q. Ҫağin T, van Duin A, Goddard W A, Qi Y, Hector L G. Adhesion and nonwetting-wetting transition in the Al/α-Al₂O₃ interface. Physical Review B: Condensed Matter and Materials Physics, 2004, 69(4): 045423-1–045423-11

[9] Cheung S, Deng W Q, van Duin A C T, Goddard W A. ReaxFF_MgH reactive force field for magnesium hydride systems. Journal of Physical Chemistry A, 2005, 109(5): 851–859

[10] Nielson K D, van Duin A C T, Oxgaard J, Deng W Q, Goddard W A. Development of the ReaxFF reactive force field for describing transition metal catalyzed reactions, with application to the initial stages of the catalytic formation of carbon nanotubes. Journal of Physical Chemistry A, 2005, 109(3): 493–499

[11] Dewer M J S, Thiel W. Ground states of molecules. 38. The MNDO method approximations and parameters. Journal of the American Chemical Society, 1977, 99(15): 4899–4907

[12] Anders E, Koch R, Freunscht P. Optimization and application of lithium parameters for PM3. Journal of Computational Chemistry, 1993, 14(11): 1301–1312

[13] Han S S, van Duin A C T, Goddard W A, Lee H M. Optimization and application of lithium parameters for the reactive force field, ReaxFF. Journal of Physical Chemistry A, 2005, 109(20): 4575–4582

[14] Goddard W A, van Duin A, Chenoweth K, Cheng M J, Pudar S, Oxgaard J, Merinov B, Jang Y H, Persson P. Development of the ReaxFF reactive force field for mechanistic studies of catalytic selective oxidation processes on BiMoO _x. Topics in Catalysis, 2006, 38(1-3): 93–103

[15] Raymand D, van Duin A C T, Baudin M, Hermansson K. A reactive force field (ReaxFF) for zinc oxide. Surface Science, 2008, 602(5): 1020–1031

[16] Ojwang J G O, van Santen R, Kramer G J, van Duin A C T, Goddard W A. Modeling the sorption dynamics of NaH using a reactive force field. Journal of Chemical Physics, 2008, 128(16): 164714-1–164714-9

[17] Chenoweth K, van Duin A C T, Persson P, Cheng M J, Oxgaard J, Goddard W A. Development and application of a ReaxFF reactive force field for oxidative dehydrogenation on vanadium oxide catalysts. Journal of Physical Chemistry C, 2008, 112(37): 14645–14654

[18] Järvi T T, Kuronen A, Hakala M, Nordlund K, van Duin A C T, Goddard W A III, Jacob T. Development of a ReaxFF description for gold. European Physical Journal B, 2008, 66(1): 75–79

[19] van Duin A C T, Merinov B V, Han S S, Dorso C O, Goddard W A. ReaxFF reactive force field for the Y-doped BaZrO₃ proton conductor with applications to diffusion rates for multigranular systems. Journal of Physical Chemistry A, 2008, 112(45): 11414–11422

[20] Mueller J E, van Duin A C T, Goddard W A III. Development and validation of ReaxFF reactive force field for hydrocarbon chemistry catalyzed by nickel. Journal of Physical Chemistry C, 2010, 114(11): 4939–4949

[21] Rahaman O, van Duin A C T, Bryantsev V S, Mueller J E, Solares S D, Goddard W A III, Doren D J. Development of a ReaxFF reactive force field for aqueous chloride and copper chloride. Journal of Physical Chemistry A, 2010, 114(10): 3556–3568

[22] van Duin A C T, Bryantsev V S, Diallo M S, Goddard W A, Rahaman O, Doren D J, Raymand D, Hermansson K. Development and validation of a ReaxFF reactive force field for Cu cation/water interactions and copper metal/metal oxide/metal hydroxide condensed phases. Journal of Physical Chemistry A, 2010, 114(35): 9507–9514

[23] Weismiller M R, van Duin A C T, Lee J, Yetter R A. ReaxFF reactive force field development and applications for molecular dynamics simulations of ammonia borane dehydrogenation and combustion. Journal of Physical Chemistry A, 2010, 114(17): 5485–5492

[24] Aryanpour M, van Duin A C T, Kubicki J D. Development of a reactive force field for iron-oxyhydroxide systems. Journal of Physical Chemistry A, 2010, 114(21): 6298–6307

[25] Joshi K, van Duin A C T, Jacob T. Development of a ReaxFF description of gold oxides and initial application to cold welding of partially oxidized gold surfaces. Journal of Materials Chemistry, 2010, 20(46): 10431–10437

[26] Rahaman O, van Duin A C T, Goddard W A III, Doren D J. Development of a ReaxFF reactive force field for glycine and application to solvent effect and tautomerization. Journal of Physical Chemistry B, 2011, 115(2): 249–261

[27] Agrawalla S, van Duin A C T. Development and application of a ReaxFF reactive force field for hydrogen combustion. Journal of Physical Chemistry A, 2011, 115(6): 960–972

[28] Järvi T T, van Duin A C T, Nordlund K, Goddard W A III. Development of interatomic ReaxFF potentials for Au-S-C-H systems. Journal of Physical Chemistry A, 2011, 115(37): 10315–10322

[29] Gale J D, Raiteri P, van Duin A C T. A reactive force field for aqueous-calcium carbonate systems. Physical Chemistry Chemical Physics, 2011, 13(37): 16666–16679

[30] Narayanan B, van Duin A C T, Kappes B B, Reimanis I E, Ciobanu C V. A reactive force field for lithium-aluminum silicates with applications to eucryptite phases. Modelling and Simulation in Materials Science and Engineering, 2012, 20(1): 015002-1–015002-24

[31] Liu L C, Jaramillo-Botero A, Goddard W A III, Sun H. Development of a ReaxFF reactive force field for ettringite and study of its mechanical failure modes from reactive dynamics simulations. Journal of Physical Chemistry A, 2012, 116(15): 3918–3925

[32] Shin Y K, Kwak H, Zou C Y, Vasenkov A V, van Duin A C T. Development and validation of a ReaxFF reactive force field for Fe/Al/Ni alloys: Molecular dynamics study of elastic constants, diffusion, and segregation. Journal of Physical Chemistry A, 2012, 116(49): 12163–12174

[33] Kulkarni A D, Truhlar D G, Srinivasan S G, van Duin A C T, Norman P, Schwartzentruber T E. Oxygen interactions with silica surfaces: Coupled cluster and density functional investigation and the development of a new ReaxFF potential. Journal of Physical Chemistry C, 2013, 117(1): 258–269

[34] Naserifar S, Liu L C, Goddard W A III, Tsotsis T T, Sahimi M. Toward a process-based molecular model of SiC membranes. 1. Development of a reactive force field. Journal of Physical Chemistry C, 2013, 117(7): 3308–3319

[35] Gouissem A, Fan W, van Duin A C T, Sharma P. A reactive force-field for Zirconium and hafnium di-boride. Computational Materials Science, 2013, 70: 171–177

[36] Kaledin A L, van Duin A C T, Hill C L, Musaev D G. Parameterization of reactive force field: Dynamics of the [Nb₆O₁₉H _x]^(8−x)− Lindqvist polyoxoanion in bulk water. Journal of Physical Chemistry A, 2013, 117(32): 6967–6974

[37] Kim S Y, Kumar N, Persson P, Sofo J, van Duin A C T, Kubicki J D. Development of a ReaxFF reactive force field for titanium dioxide/water systems. Langmuir, 2013, 29(25): 7838–7846

[38] Song W X, Zhao S J. Development of the ReaxFF reactive force field for aluminum-molybdenum alloy. Journal of Materials Research, 2013, 28(9): 1155–1164

[39] Iype E, Hütter M, Jansen A P J, Nedea S V, Rindt C C M. Parameterization of a reactive force field using a Monte Carlo algorithm. Journal of Computational Chemistry, 2013, 34(13): 1143–1154

[40] Senftle T P, Meyer R J, Janik M J, van Duin A C T. Development of a ReaxFF potential for Pd/O and application to palladium oxide formation. Journal of Chemical Physics, 2013, 139(4): 044109-1–044109-15

[41] Monti S, Corozzi A, Fristrup P, Joshi K L, Shin Y K, Oelschlaeger P, van Duin A C T, Barone V. Exploring the conformational and reactive dynamics of biomolecules in solution using an extended version of the glycine reactive force field. Physical Chemistry Chemical Physics, 2013, 15(36): 15062–15077

[42] Bae G T, Aikens C M. Improved ReaxFF force field parameters for Au-S-C-H systems. Journal of Physical Chemistry A, 2013, 117(40): 10438–10446

[43] Fan F F, Huang S, Yang H, Raju M, Datta D, Shenoy V B, van Duin A C T, Zhang S L, Zhu T. Mechanical properties of amorphous Li _xSi alloys: A reactive force field study. Modelling and Simulation in Materials Science and Engineering, 2013, 21(7): 074002-1–074002-15

[44] Shan T R, van Duin A C T, Thompson A P. Development of a ReaxFF reactive force field for ammonium nitrate and application to shock compression and thermal decomposition. Journal of Physical Chemistry A, 2014, 118(8): 1469–1478

[45] Schönfelder T, Friedrich J, Prehl J, Seeger S, Spange S, Hoffmann K H. Reactive force field for electrophilic substitution at an aromatic system in twin polymerization. Chemical Physics, 2014, 440: 119–126

[46] Deetz J D, Faller R. Parallel optimization of a reactive force field for polycondensation of alkoxysilanes. Journal of Physical Chemistry B, 2014, 118(37): 10966–10978

[47] Huygh S, Bogaerts A, van Duin A C T, Neyts E C. Development of a ReaxFF reactive force field for intrinsic point defects in titanium dioxide. Computational Materials Science, 2014, 95: 579–591

[48] Zhang B, van Duin A C T, Johnson J K. Development of a ReaxFF reactive force field for tetrabutylphosphonium glycinate/CO₂ mixtures. Journal of Physical Chemistry B, 2014, 118(41): 12008–12016

[49] Fantauzzi D, Bandlow J, Sabo L, Mueller J E, van Duin A C T, Jacob T. Development of a ReaxFF potential for Pt-O systems describing the energetics and dynamics of Pt-oxide formation. Physical Chemistry Chemical Physics, 2014, 16(42): 23118–23133

[50] Mackenzie F O V, Thijsse B J. Study of metal/epoxy interfaces between epoxy precursors and metal surfaces using a newly developed reactive force field for alumina-amine adhesion. Journal of Physical Chemistry C, 2015, 119(9): 4796–4804

[51] van Duin A C T, Raju M, Srinivasan S, Yeon J, Kim S Y, Senftle T, Joshi K. Development and application of the ReaxFF reactive force field method. LAMMPS workshop. Department of Mechanical and Nuclear Engineering Pennsylvania State University, 2013: 12

[52] Strachan A, van Duin A C T, Chakraborty D, Dasgupta S, Goddard W A. Shock waves in high-energy materials: The initial chemical events in nitramine RDX. Physical Review Letters, 2003, 91(9): 098301-1–098301-4

[53] van Duin A C T, Zeiri Y, Dubnikova F, Kosloff R, Goddard W A. Atomistic-scale simulations of the initial chemical events in the thermal initiation of triacetonetriperoxide. Journal of the American Chemical Society, 2005, 127(31): 11053–11062

[54] Dubnikova F, Kosloff R, Zeiri Y, Karpas Z. Novel approach to the detection of triacetone triperoxide (TATP): Its structure and its complexes with ions. Journal of Physical Chemistry A, 2002, 106(19): 4951–4956

[55] Schmidt E. Hydrazine and its derivatives: Preparation, properties and applications. New York: Wiley, 1984: 1243–1260

[56] Cooper P W. Explosive Engineering. New York: Wiley, 1996: 251–273

[57] Soares Neto T G, Cobo A J G, Cruz G M. Textural properties evolution of Ir and Ru supported on alumina catalysts during hydrazine decomposition in satellite thruster. Applied Catalysis A, General, 2003, 250(2): 331–340

[58] Zhang L Z, van Duin A C T, Zybin S V, Goddard W A. Thermal decomposition of hydrazines from reactive dynamics using the ReaxFF reactive force field. Journal of Physical Chemistry B, 2009, 113(31): 10770–10778

[59] An Q, Liu Y, Zybin S V, Kim H, Goddard W A III. Anisotropic shock sensitivity of cyclotrimethylene trinitramine (RDX) from compress-and-shear reactive dynamics. Journal of Physical Chemistry C, 2012, 116(18): 10198–10206

[60] Guo D Z, An Q, Goddard W A III, Zybin S V, Huang F L. Compressive shear reactive molecular dynamics studies indicating that cocrystals of TNT/CL-20 decrease sensitivity. Journal of Physical Chemistry C, 2014, 118(51): 30202–30208

[61] Furman D, Kosloff R, Dubnikova F, Zybin S V, Goddard W A III, Rom N, Hirshberg B, Zeiri Y. Decomposition of condensed phase energetic materials: Interplay between uni- and bimolecular mechanisms. Journal of the American Chemical Society, 2014, 136(11): 4192–4200

[62] Yan Q L, Zeman S, Sánchez Jiménez P E, Zhang T L, Pérez-Maqueda L A, Elbeih A. The mitigation effect of synthetic polymers on initiation reactivity of CL-20: Physical models and chemical pathways of thermolysis. Journal of Physical Chemistry C, 2014, 118(40): 22881–22895

[63] Zhang J L, Gu J T, Han Y, Li W, Gan Z X, Gu J J. Supercritical water oxidation vs. supercritical gasification: Which process is better for explosive wastewater treatment? Industrial & Engineering Chemistry Research, 2015, 54(4): 1251–1260

[64] van Duin A C T, Damsté J S S. Computational chemical investigation into isorenieratene cyclisation. Organic Geochemistry, 2003, 34(4): 515–526

[65] Chenoweth K, van Duin A C T, Goddard W A. ReaxFF reactive force field for molecular dynamics simulations of hydrocarbon oxidation. Journal of Physical Chemistry A, 2008, 112(5): 1040–1053

[66] Page A J, Moghtaderi B. Molecular dynamics simulation of the low-temperature partial oxidation of CH₄. Journal of Physical Chemistry A, 2009, 113(8): 1539–1547

[67] He Z H, Li X B, Liu L M, Zhu W J. The intrinsic mechanism of methane oxidation under explosion condition: A combined ReaxFF and DFT study. Fuel, 2014, 124: 85–90

[68] He Z H, Li X B, Zhu W J, Liu L M, Ji G F. Effect of water on gas explosions: Combined ReaxFF and ab initio MD calculations. RSC Advances, 2014, 4(66): 35048–35054

[69] Chenoweth K, van Duin A C T, Dasgupta S, Goddard W A III. Initiation mechanisms and kinetics of pyrolysis and combustion of JP-10 hydrocarbon jet fuel. Journal of Physical Chemistry A, 2009, 113(9): 1740–1746

[70] Wang Q D, Wang J B, Li J Q, Tan N X, Li X Y. Reactive molecular dynamics simulation and chemical kinetic modeling of pyrolysis and combustion of n-dodecane. Combustion and Flame, 2011, 158(2): 217–226

[71] Cheng X M, Wang Q D, Li J Q, Wang J B, Li X Y. ReaxFF molecular dynamics simulations of oxidation of toluene at high temperature. Journal of Physical Chemistry A, 2012, 116(40): 9811–9818

[72] World Coal Association. Annual Energy Report, 2011.

[73] Salmon E, van Duin A C T, Lorant F, Marquaire P M, Goddard W A III. Early maturation processes in coal. Part 2: Reactive dynamics simulations using the ReaxFF reactive force field on Morwell Brown coal structures. Organic Geochemistry, 2009, 40(12): 1195–1209

[74] Castro-Marcano F, Kamat A M, Russo M F Jr, van Duin A C T, Mathews J P. 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

[75] Chen B, Wei X Y, Yang Z S, Liu C, Fan X, Qing Y, Zong Z M. 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

[76] Chen B, Diao Z J, Lu H Y. 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

[77] Zheng M, Li X X, Liu J, Guo L. Initial chemical reaction simulation of coal pyrolysis via ReaxFF molecular dynamics. Energy & Fuels, 2013, 27(6): 2942–2951

[78] Zhang J L, Weng X X, Han Y, Li W, Cheng J Y, Gan Z X, Gu J J. The effect of supercritical water on coal pyrolysis and hydrogen production: A combined ReaxFF and DFT study. Fuel, 2013, 108: 682–690

[79] Chenoweth K, Cheung S, van Duin A C T, Goddard W A, Kober E M. 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

[80] Jiang D E, van Duin A C T, Goddard W A, Dai S. Simulating the initial stage of phenolic resin carbonization via the ReaxFF reactive force field. Journal of Physical Chemistry A, 2009, 113(25): 6891–6894

[81] Zhang Z Q, Yan K F, Zhang J L. ReaxFF molecular dynamics simulations of non-catalytic pyrolysis of triglyceride at high temperatures. RSC Advances, 2013, 3(18): 6401–6407

[82] Beste A. 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

[83] Beste A. ReaxFF study of the oxidation of softwood lignin in view of carbon fiber production. Energy & Fuels, 2014, 28(11): 7007–7013

[84] Zhu R, Janetzko F, Zhang Y, van Duin A C T, Goddard W A, Salahub D R. Characterization of the active site of yeast RNA polymerase II by DFT and ReaxFF calculations. Theoretical Chemistry Accounts, 2008, 120(4-6): 479–489

[85] Abolfath R M, van Duin A C T, Brabec T. 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

[86] Abolfath R M, Carlson D J, Chen Z J, Nath R. A molecular dynamics simulation of DNA damage induction by ionizing radiation. Physics in Medicine and Biology, 2013, 58(20): 7143–7157

[87] Zhang J L, Gu J T, Han Y, Li W, Gan Z X, Gu J J. 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] Huang X, Yang H, van Duin A C T, Hsia K J, Zhang S L. Chemomechanics control of tearing paths in graphene. Physical Review B: Condensed Matter and Materials Physics, 2012, 85(19): 195453-1–195453-6

[89] Bagri A, Mattevi C, Acik M, Chabal Y J, Chhowalla M, Shenoy V B. Structural evolution during the reduction of chemically derived graphene oxide. Nature Chemistry, 2010, 2(7): 581–587

[90] Medhekar N V, Ramasubramaniam A, Ruoff R S, Shenoy V B. Hydrogen bond networks in graphene oxide composite paper: Structure and mechanical properties. ACS Nano, 2010, 4(4): 2300–2306

[91] Han S S, Kang J K, Lee H M, van Duin A C T, Goddard W A. Liquefaction of H₂ molecules upon exterior surfaces of carbon nanotube bundles. Applied Physics Letters, 2005, 86(20): 203108-1–203108-3

[92] Neyts E C, van Duin A C T, Bogaerts A. 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

[93] Zaminpayma E, Mirabbaszadeh K. Interaction between single-walled carbon nanotubes and polymers: A molecular dynamics simulation study with reactive force field. Computational Materials Science, 2012, 58: 7–11

[94] Papkov D, Beese A M, Goponenko A, Zou Y, Naraghi M, Espinosa H D, Saha B, Schatz G C, Moravsky A, Loutfy R, Nguyen S T, Dzenis Y. Extraordinary improvement of the graphitic structure of continuous carbon nanofibers templated with double wall carbon nanotubes. ACS Nano, 2013, 7(1): 126–142

[95] Ning N, Calvo F, van Duin A C T, Wales D J, Vach H. Spontaneous self-assembly of silica nanocages into inorganic framework materials. Journal of Physical Chemistry C, 2009, 113(2): 518–523

[96] Garcia A P, Buehler M J. Bioinspired nanoporous silicon provides great toughness at great deformability. Computational Materials Science, 2010, 48(2): 303–309

[97] Garcia A P, Sen D, Buehler M J. 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

[98] Nedd S, Kobayashi T, Tsai C H, Slowing I I, Pruski M, Gordon M S. 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

[99] Khalilov U, Pourtois G, van Duin A C T, Neyts E C. Self-limiting oxidation in small-diameter Si nanowires. Chemistry of Materials, 2012, 24(11): 2141–2147

[100] Song P X, Ding Y L, Wen D S. A reactive molecular dynamic simulation of oxidation of a silicon nanocluster. Journal of Nanoparticle Research, 2013, 15(1): 1309-1–1309-11

[101] Keith J A, Fantauzzi D, Jacob T, van Duin A C T. Reactive forcefield for simulating gold surfaces and nanoparticles. Physical Review B: Condensed Matter and Materials Physics, 2010, 81(23): 235404-1–235404-8

[102] Iacovella C R, French W R, Cook B G, Kent P R C, Cummings P T. Role of polytetrahedral structures in the elongation and rupture of gold nanowires. ACS Nano, 2011, 5(12): 10065–10073

[103] Raju M, van Duin A C T, Fichthorn K A. Mechanisms of oriented attachment of TiO₂ nanocrystals in vacuum and humid environments: Reactive molecular dynamics. Nano Letters, 2014, 14(4): 1836–1842

[104] Senftle T P, Janik M J, van Duin A C T. 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

[105] Cheng H Y, Zhu Y A, Chen D, Åstrand P O, Li P, Qi Z W, Zhou X G. 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

[106] Zhang X Q, Iype E, Nedea S V, Jansen A P J, Szyja B M, Hensen E J M, van Santen R A. Site stability on cobalt nanoparticles: A molecular dynamics ReaxFF reactive force field study. Journal of Physical Chemistry C, 2014, 118(13): 6882–6886

[107] Zhang Q, Qi Y, Hector L G, Ҫağin T, Goddard W A. 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

[108] Russo M F Jr, Li R, Mench M, van Duin A C T. Molecular dynamic simulation of aluminum-water reactions using the ReaxFF reactive force field. International Journal of Hydrogen Energy, 2011, 36(10): 5828–5835

[109] Fogarty J C, Aktulga H M, Grama A Y, van Duin A C T, Pandit S A. A reactive molecular dynamics simulation of the silica-water interface. Journal of Chemical Physics, 2010, 132(17): 174704-1–174704-10

[110] Quenneville J, Taylor R S, van Duin A C T. Reactive molecular dynamics studies of DMMP adsorption and reactivity on amorphous silica surfaces. Journal of Physical Chemistry C, 2010, 114(44): 18894–18902

[111] Khalilov U, Pourtois G, van Duin A C T, Neyts E C. Hyperthermal oxidation of Si(100)2×1 surfaces: Effect of growth temperature. Journal of Physical Chemistry C, 2012, 116(15): 8649–8656

[112] Raymand D, van Duin A C T, Spångberg D, Goddard W A III, Hermansson K. Water adsorption on stepped ZnO surfaces from MD simulation. Surface Science, 2010, 604(9-10): 741–752

[113] Raymand D, van Duin A C T, Goddard W A III, Hermansson K, Spångberg D. Hydroxylation structure and proton transfer reactivity at the zinc oxide-water interface. Journal of Physical Chemistry C, 2011, 115(17): 8573–8579

[114] Raju M, Kim S Y, van Duin A C T, Fichthorn K A. ReaxFF reactive force field study of the dissociation of water on titania surfaces. Journal of Physical Chemistry C, 2013, 117(20): 10558–10572

[115] Tilocca A, Selloni A. 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

[116] Tilocca A, Selloni A. DFT-GGA and DFT+U simulations of thin water layers on reduced TiO₂ anatase. Journal of Physical Chemistry C, 2012, 116(14): 9114–9121

[117] Monti S, van Duin A C T, Kim S Y, Barone V. 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

[118] Li C, Monti S, Carravetta V. Journey toward the surface: How glycine adsorbs on titania in water solution. Journal of Physical Chemistry C, 2012, 116(34): 18318–18326

[119] Monti S, Li C, Carravetta V. Reactive dynamics simulation of monolayer and multilayer adsorption of glycine on Cu(110). Journal of Physical Chemistry C, 2013, 117(10): 5221–5228

[120] Monti S, Carravetta V, Li C, Ågren H. A computational study of the adsorption and reactive dynamics of diglycine on Cu(110). Journal of Physical Chemistry C, 2014, 118(7): 3610–3619

[121] Su H B, Nielsen R J, van Duin A C T, Goddard W A 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

[122] Mueller J E, van Duin A C T, Goddard W A 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

[123] Meng L J, Jiang J, Wang J L, Ding F. Mechanism of metal catalyzed healing of large structural defects in graphene. Journal of Physical Chemistry C, 2014, 118(1): 720–724

[124] Somers W, Bogaerts A, van Duin A C T, Neyts E C. 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

[125] Senftle T P, van Duin A C T, Janik M J. Determining in situ phases of a nanoparticle catalyst via grand canonical Monte Carlo simulations with the ReaxFF potential. Catalysis Communications, 2014, 52: 72–77

[126] Lin Z Z. Graphdiyne as a promising substrate for stabilizing Pt nanoparticle catalyst. Carbon, 2015, 86: 301–309

[127] Goddard W A, Chenoweth K, Pudar S, van Duin A C T, Cheng M J. 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

[128] Chenoweth K, van Duin A C T, Goddard W A 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

[129] Zhang C Y, Wen Y S, Xue X G. 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

[130] Bai C, Liu L C, Sun H. 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

[131] Goddard W III, Merinov B, van Duin A, Jacob T, Blanco M, Molinero V, Jang S S, Jang Y H. Multi-paradigm multi-scale simulations for fuel cell catalysts and membranes. Molecular Simulation, 2006, 32(3-4): 251–268

[132] van Duin A C T, Merinov B V, Jang S S, Goddard W A. 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

[133] Merinov B V, Mueller J E, van Duin A C T, An Q, Goddard W A 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

[134] Bedrov D, Smith G D, van Duin A C T. 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

[135] Li H, Huang X J, Chen L Q, Wu Z G, Liang Y. A high capacity nano-Si composite anode material for lithium rechargeable batteries. Electrochemical and Solid-State Letters, 1999, 2(11): 547–549

[136] Magasinski A, Dixon P, Hertzberg B, Kvit A, Ayala J, Yushin G. High-performance lithium-ion anodes using a hierarchical bottom-up approach. Nature Materials, 2010, 9(4): 353–358

[137] Kim S P, Datta D, Shenoy V B. Atomistic mechanisms of phase boundary evolution during initial lithiation of crystalline silicon. Journal of Physical Chemistry C, 2014, 118(31): 17247–17253

[138] Islam M M, Bryantsev V S, van Duin A C T. 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

[139] Islam M M, Ostadhossein A, Borodin O, Yeates A T, Tipton W W, Hennig R G, Kumar N, van Duin A C T. ReaxFF molecular dynamics simulations on lithiated sulfur cathode materials. Physical Chemistry Chemical Physics, 2015, 17(5): 3383–3393

[140] Jung H, Lee M, Yeo B C, Lee K R, Han S S. 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

[141] Rappé A K, Goddard W A. Charge equilibration for molecular dynamics simulations. Journal of Physical Chemistry, 1991, 95(8): 3358–3363

[142] Valone S M, Atlas S R. An empirical charge transfer potential with correct dissociation limits. Journal of Chemical Physics, 2004, 120(16): 7262–7273

[143] Morales J, Martínez T J. A new approach to reactive potentials with fluctuating charges: Quadratic valence-bond model. Journal of Physical Chemistry A, 2004, 108(15): 3076–3084

[144] Morales J, Martínez T J. 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

[145] Chen J H, Martínez T D. QTPIE: Charge transfer with polarization current equalization. A fluctuating charge model with correct asymptotics. Chemical Physics Letters, 2007, 438(4-6): 315–320

[146] Nomura K, Small P E, Kalia R K, Nakano A, Vashishta P. An extended-Lagrangian scheme for charge equilibration in reactive molecular dynamics simulations. Computer Physics Communications, 2015, 192: 91–96

[147] Nomura K, Kalia R K, Nakano A, Vashishta P. A scalable parallel algorithm for large-scale reactive force-field molecular dynamics simulations. Computer Physics Communications, 2008, 178(2): 73–87

[148] Aktulga H M, Fogarty J C, Pandit S A, Grama A Y. Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques. Parallel Computing, 2012, 38(4-5): 245–259

[149] Aktulga H M, Pandit S A, van Duin A C T, Grama A Y. Reactive molecular dynamics: Numerical methods and algorithmic techniques. SIAM Journal on Scientific Computing, 2012, 34(1): C1–C23

[150] Nomura K, Kalia R K, Nakano A, Vashishta P, van Duin A C T, Goddard W A. 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

[151] Chen H P, Kalia R K, Kaxiras E, Lu G, Nakano A, Nomura K, van Duin A C T, Vashishta P, Yuan Z S. Embrittlement of metal by solute segregation-induced amorphization. Physical Review Letters, 2010, 104(15): 155502-1–155502-4

[152] Vedadi M, Choubey A, Nomura K, Kalia R K, Nakano A, Vashishta P, van Duin A C T. Structure and dynamics of shock-induced nanobubble collapse in water. Physical Review Letters, 2010, 105(1): 014503-1–014503-4

[153] Liu L C, Liu Y, Zybin S V, Sun H, Goddard W A 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

[154] Reed E J. Electron-ion coupling in shocked energetic materials. Journal of Physical Chemistry C, 2012, 116(3): 2205–2211

[155] Kuklja M M, Kunz A B. Ab initio simulation of defects in energetic materials: Hydrostatic compression of cyclotrimethylene trinitramine. Journalof Applied Physics, 1999, 86(8): 4428–4434

Acknowledgements

The authors acknowledge the financial support provided by the National High-Tech Research and Development Program of China (No. 2011AA05A201), National Natural Science Foundation of China (Grant Nos. 21106094 and 21206021), International Science & Technology Cooperation Program of China (No. 2013DFG42680), andthe Program for Changjiang Scholars, Innovative Research Team in University (No. IRT1161), Tianjin Science Foundation for Youths, China (No. 12JCQNJC03100).

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