Multiscale Simulation of Chemically Reactive Materials
Abstract
This project involves the development and application of accurate coarse-grained (CG) representations of chemically reactive condensed phase systems, especially for polymers. The research effort will be devoted to greatly extending the range of rigorous coarse-graining methodology to include the possibility of chemical bonding changes. The chemical reactivity will be included in an explicit fashion through new reactive CG force field methods, generated from the underlying molecular scale interactions. The project will also continue to develop a new computational method called ???Quantum Mechanics/Coarse-grained Molecular Mechanics??? (QM/CG-MM) which is similar in spirit to the well known QM/MM method, but the QM in this new method is directly and rigorously embedded into a CG environment. This approach will greatly accelerate QM data generation since fewer environmental motions need to be sampledand since such sampling requires an expensive QM calculation. A final area of emphasis will be to utilize CG methods to bias more detailed atomistic and QM simulations of chemical reactivity in key sub-regions of large macromolecular systems, so as to make those sub-regions behave as if they are a part of a larger macromolecular environment and not in isolation. This combined setof new computational methods will be applied to understand and help design more robust and stable polymers of relevance to the Navy and the DoD in general.
Document Details
- Document Type
- DoD Grant Award
- Publication Date
- Jul 27, 2018
- Source ID
- N000141812574
Entities
People
- Gregory A. Voth
Organizations
- Office of Naval Research
- United States Navy
- University of Chicago