ct300491d_si_007.pdf (62.14 kB)
Parametric Study of ReaxFF Simulation Parameters for Molecular Dynamics Modeling of Reactive Carbon Gases
journal contribution
posted on 2012-09-11, 00:00 authored by Benjamin
D. Jensen, Ananyo Bandyopadhyay, Kristopher E. Wise, Gregory M. OdegardThe development of innovative carbon-based materials
can be greatly
facilitated by molecular modeling techniques. Although the Reax Force
Field (ReaxFF) can be used to simulate the chemical behavior of carbon-based
systems, the simulation settings required for accurate predictions
have not been fully explored. Using the ReaxFF, molecular dynamics
(MD) simulations are used to simulate the chemical behavior of pure
carbon and hydrocarbon reactive gases that are involved in the formation
of carbon structures such as graphite, buckyballs, amorphous carbon,
and carbon nanotubes. It is determined that the maximum simulation
time step that can be used in MD simulations with the ReaxFF is dependent
on the simulated temperature and selected parameter set, as are the
predicted reaction rates. It is also determined that different carbon-based
reactive gases react at different rates, and that the predicted equilibrium
structures are generally the same for the different ReaxFF parameter
sets, except in
the case of the predicted formation of large graphitic structures
with the Chenoweth parameter set under specific conditions.