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Development, applications and challenges of ReaxFF reactive force field in molecular simulations
Received date: 12 Jul 2015
Accepted date: 13 Oct 2015
Published date: 29 Feb 2016
Copyright
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.
Key words: ReaxFF; reaction mechanism; nanomaterials; interfacial interaction; catalyst; fuel cell
You Han , Dandan Jiang , Jinli Zhang , Wei Li , Zhongxue Gan , Junjie Gu . Development, applications and challenges of ReaxFF reactive force field in molecular simulations[J]. Frontiers of Chemical Science and Engineering, 2016 , 10(1) : 16 -38 . DOI: 10.1007/s11705-015-1545-z
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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126 |
Lin Z Z. Graphdiyne as a promising substrate for stabilizing Pt nanoparticle catalyst. Carbon, 2015, 86: 301–309
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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141 |
Rappé A K, Goddard W A. Charge equilibration for molecular dynamics simulations. Journal of Physical Chemistry, 1991, 95(8): 3358–3363
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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154 |
Reed E J. Electron-ion coupling in shocked energetic materials. Journal of Physical Chemistry C, 2012, 116(3): 2205–2211
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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
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