Quantifying pressure effects on the decomposition kinetics of energetic materials
Abstract
This proposal presents a new methodology for computing the rate constants and branching fractions for the decomposition kinetics of energetic materials under extreme pressures.Current methods in transition state theory assume that reactions occur under isolated binary collision conditions. This assumption is likely invalid for the extreme pressures experienced during ignition of energetic materials. This research will develop a novel approach to computing rate constants with explicit solvent effects. The key technical breakthrough will be the use of machine learning methods, which will enable the calculations of the electronic potential energy surface for many-body problems without the prohibitive scaling costs of purely ab initio methods. The proposed methods will be tested first on dimethyl-nitroamine before subsequent application to caged poly-nitroamines.The outcomes of this research will be a computational workflow that will provide accurate rate constants for high pressures, including changes to both the underlying transition state structure and the effects on branching fractions. These rate constants will be valuable for continuum-level models for ignition/combustion simulations.The methodology will have a broad impact across the DoD in terms of accurate computer simulations of chemical reactions under extreme conditions.
Document Details
- Document Type
- DoD Grant Award
- Publication Date
- May 05, 2021
- Source ID
- N000142112291
Entities
People
- Franklin Goldsmith
Organizations
- Brown University
- Office of Naval Research
- United States Navy