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 July 17, 2025)
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Towards the Development of a Unified Reaction Rate Theory for Large Molecules in Condensed Phases
Published
Author(s)
, 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
Pub Type
Journals
Keywords
Polyethylene, Polyisobutylene, Polypropylne, Reactive Molecular Dynamics, Thermal Decomposition
Citation
Issues
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Created February 19, 2017