ReaxFF

By Michael Russo; Nahil Sobh1; Adri van Duin2

1. University of Illinois at Urbana-Champaign 2. Penn State University

ReaxFF code for simulating atomic systems

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Archive Version 1.7
Published on 26 Aug 2013 All versions

doi:10.4231/D32J6846J cite this

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Abstract

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 for use e.g. in molecular dynamics simulations. Whereas traditional force fields are unable to model chemical reactions because of the requirement of breaking and forming bonds (a force field's functional form depends on having all bonds defined explicitly), 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 tested for hydrocarbon reactions, transition-metal-catalyzed nanotube formation, and high- energy materials. Recently, ReaxFF is developed to study oxygen interactions with realistic silica surfaces. This version of ReaxFF is based on highly accurate and benchmarking density functional studies. This code uses the nanohub/rappture interface in order to set up the parameters for a ReaxFF simulation. (ME597A)

Credits

Adri C. T. van Duin, Ph.D. - Main source code. Michael F. Russo Jr., Ph.D. - Rappture interface/adaptation

Cite this work

Researchers should cite this work as follows:

  • Michael Russo, Nahil Sobh, Adri van Duin (2014), "ReaxFF," https://nanohub.org/resources/reaxff597a. (DOI: 10.4231/D32J6846J).

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