U.S. flag

An official website of the United States government

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.

PUBLICATIONS

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
Pub Type
Journals

Keywords

Polyethylene, Polyisobutylene, Polypropylne, Reactive Molecular Dynamics, Thermal Decomposition
Fire and Buildings and Construction

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 March 21, 2025)

Issues

If you have any questions about this publication or are having problems accessing it, please contact reflib@nist.gov.

Created February 19, 2017