Towards the Development of a Unified Reaction Rate Theory for Large Molecules in Condensed Phases
Marc R. Nyden, S I. Stoliarov, P R. Westmoreland
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.
, Stoliarov, S.
and Westmoreland, P.
Towards the Development of a Unified Reaction Rate Theory for Large Molecules in Condensed Phases, Flame Retardant Meeting
(Accessed June 2, 2023)