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Towards the Development of a Unified Reaction Rate Theory for Large Molecules in Condensed Phases

Published

Author(s)

Marc R. Nyden, S I. Stoliarov, P R. Westmoreland

Abstract

We propose to develop a new reaction-rate model for nanoscale reaction kinetics, combining the most advantageous features of our Reactive Molecular Dynamics methods (RMD) with the statistical reaction-rate theories (SRRT) that are currently used to predict rate constants for small, gas-phase molecules. The new methodology has the potential to model chemical and physical interactions into 1-100 nm domain sizes, thereby providing an enabling tool for predicting the kinetics of macromolecules and nanostructures.
Citation
Flame Retardant Meeting

Keywords

Polyethylene, Polyisobutylene, Polypropylne, Reactive Molecular Dynamics, Thermal Decomposition

Citation

Nyden, M. , Stoliarov, S. and Westmoreland, P. (2017), Towards the Development of a Unified Reaction Rate Theory for Large Molecules in Condensed Phases, Flame Retardant Meeting (Accessed April 24, 2024)
Created February 19, 2017