A New Reactive Molecular Dynamics Model Of Polymer Pyrolysis
Stanislav Stoliarov, Kenneth D. Smith, P R. Westmoreland, Richard E. Lyon, Marc R. Nyden
In this paper, we report progress that has been made in the development of an extension of classical force-field-based molecular dynamics (MD) to the simulation of chemical reactions. We review several studies of polymer pyrolysis that were performed using MD_REACT implementation of reactive MD and introduce a new approach called RxnMD. The basic idea of RxnMD is the same as that of MD_REACT: Potential energy surfaces of chemical reactions are constructed from functions and parameters of a traditional (non-reactive) force field. However, rather than predicting reactions on the basis of a bond breaking/making algorithm, RxnMD is being designed to model pre-defined reaction types accurately by smoothly interpolating between non-reactive potential energy terms describing reactants, transition state, and products.
BCC Conference | Annual | 18th | 2007 | Recent Advances in Flame Retardancy of Polymeric Materials | BCC |
May 20-23, 2007
British Combinational Conference (BCC) Proceedings
, Smith, K.
, Westmoreland, P.
, Lyon, R.
and Nyden, M.
A New Reactive Molecular Dynamics Model Of Polymer Pyrolysis, BCC Conference | Annual | 18th | 2007 | Recent Advances in Flame Retardancy of Polymeric Materials | BCC |, Undefined
(Accessed December 11, 2023)