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.

Key words： ReaxFF; reaction mechanism; nanomaterials; interfacial interaction; catalyst; fuel cell

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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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