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 4, 2025)
Official websites use .gov
A .gov website belongs to an official government organization in the United States.
Secure .gov websites use HTTPS
A lock (
) or https:// means you’ve safely connected to the .gov website. Share sensitive information only on official, secure websites.
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
If you have any questions about this publication or are having problems accessing it, please contact reflib@nist.gov.
Created February 19, 2017