Doren Development of a ReaxFF Reactive Force Field for Aqueous Chloride and Copper Chloride J. The Boron and Nitrogen parameters are based on (but not identical to) the parameters used in Weismiller et al, JPC-A 2010.This force field was used in Castro et al, Combustion and Flame 2011 The C/H/O parameters are the same as in the CHO forcefield, with added S/C, S/H and S/O descriptions.
6 Coal Char Simulated Using an Atomistic Char Representation and the ReaxFF Reactive Force Field. Yakovlev Molecular Dynamics Simulations of Laser-Induced Incandescence of Soot Using an Extended ReaxFF Reactive Force Field. The parameters in this forcefield were extended/improved by two other publications:.Yetter, ReaxFF Reactive Force Field Development and Applications for Molecular Dynamics Simulations of Ammonia Borane Dehydrogenation and Combustion J. Optimization was also performed for the various angles and torsions associated with C/H/O interactions. Dissociation curves were calculated by constraining only the bond length of interest and re-optimization of the remaining internal coordinates.
The ground state structure was obtained through full geometry optimization. To obtain the H/C/O compound data required to extend the hydrocarbon-training set, DFT calculations were performed on the following systems: (a) dissociation energies for various bonds containing carbon, oxygen, and hydrogen.Goddard ReaxFF Reactive Force Field for Molecular Dynamics Simulations of Hydrocarbon Oxidation J. The forcefield does not include Au/N parameters.Development of a ReaxFF reactive force field for glycine and application to solvent effect and tautomerization Journal of Physical Chemistry B 115 (2011), 249-261 Goddard Development of interatomic ReaxFF potentials for Au-S-C-H systems Journal of Physical Chemistry C 115, (2011), 10315-10322 Jacob Development of a ReaxFF description of gold oxides and initial application to cold welding of partially oxidized gold surfaces Journal of Materials Chemistry 20, (2010), 10431-10437 The original Au-Au parameters were extended by three publications:.van Duin Reactive forcefield for simulating gold surfaces and nanoparticles Physical Review B (2010) 81, 235404-1/235404-8