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A New Reactive Molecular Dynamics Model Of Polymer Pyrolysis

Published

Author(s)

Stanislav Stoliarov, Kenneth D. Smith, P R. Westmoreland, Richard E. Lyon, Marc R. Nyden

Abstract

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.
Proceedings Title
BCC Conference | Annual | 18th | 2007 | Recent Advances in Flame Retardancy of Polymeric Materials | BCC |
Conference Dates
May 20-23, 2007
Conference Location
Undefined
Conference Title
British Combinational Conference (BCC) Proceedings

Citation

Stoliarov, S. , Smith, K. , Westmoreland, P. , Lyon, R. and Nyden, M. (2021), 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 November 30, 2021)
Created October 12, 2021