ReaxFF

ReaxFF (for “reactive force field”) is a bond order-based force field developed by Adri van Duin, William A. Goddard, III, and co-workers at the California Institute of Technology. One of its applications is molecular dynamics simulations. Whereas traditional force fields are unable to model chemical reactions becauseof the requirement of breaking and forming bonds (a force field's functional form depends on having all bonds definedexplicitly), ReaxFF eschews explicit bonds in favor of bond orders, which allows for continuous bond formation/breaking. ReaxFF aims to be as general as possible and has been parameterized and testedfor hydrocarbon reactions, alkoxysilane gelation, transition-metal-catalyzed nanotube formation, and high-energy materials. ReaxFF (for “reactive force field”) is a bond order-based force field developed by Adri van Duin, William A. Goddard, III, and co-workers at the California Institute of Technology. One of its applications is molecular dynamics simulations. Whereas traditional force fields are unable to model chemical reactions becauseof the requirement of breaking and forming bonds (a force field's functional form depends on having all bonds definedexplicitly), ReaxFF eschews explicit bonds in favor of bond orders, which allows for continuous bond formation/breaking. ReaxFF aims to be as general as possible and has been parameterized and testedfor hydrocarbon reactions, alkoxysilane gelation, transition-metal-catalyzed nanotube formation, and high-energy materials. Recently, ReaxFF has been developed to study oxygen interactions with realistic silica surfaces. This version of ReaxFF is based on highly accurate and benchmarking density functional studies. Highly accurate density functional results are achieved by employing Minnesota Functionals.