Multiscale Simulation of Chemically Reactive Materials
Abstract
Project Abstract This project involves the development and application of accurate coarse-grained (CG) representations of condensed phase systems. The research effort will be devoted to greatly extending the range of rigorous coarse-graining methodology to include the possibility of chemical reactivity given that such reactive CG methods do not presently exist. The chemical reactivity will be included in both an implicit and explicit fashion. The project will also develop a new computational method called “Quantum Mechanics/Coarse-grained Mechanics” (QM/CGM) which is similar in spirit to the well known QM/MM method, but the QM in this new method is directly embedded into a CG environment. This approach will greatly accelerate QM data generation since fewer environmental motions need to be sampled since such sampling requires an expensive QM calculation. The combined set of new computational methods will also be applied to understand and potentially help design more stable electrolytes and dielectrics for energy conversion and storage problems of relevance to the Navy
Document Details
- Document Type
- DoD Grant Award
- Publication Date
- Aug 12, 2016
- Source ID
- N000141512493
Entities
People
- Gregory A. Voth
Organizations
- Office of Naval Research
- United States Navy
- University of Chicago