Advanced Perspectives on Room Temperature Ionic Liquids
Abstract
This project involves a multi-faceted transformational approach to provide new computational methods and concepts to obtain a better understanding of room temperature ionic liquids (RTILs). New computer simulation methods will be developed and applied which allow for (a) a computationally efficient implicit treatment of the important effects of many-body electronic polarization, (b) a novel reactive MD capability to efficiently treat chemical reactions of RTILs, and (c) a new way to greatly increase the accuracy of ab initio molecular dynamics simulations to study key RTIL behaviors. In turn, a new theoretical methodology will be developed – and bridged to the atomistic studies – in order to describe RTILs at much longer lengthscales (e.g., for better predicting viscosity or surface tension), in heterogeneous environments such as interfaces, and under non-equilibrium conditions. Overall, this project will provide significant advances in the computational capabilities available to study and help design RTILs for Air Force purposes.
Document Details
- Document Type
- DoD Grant Award
- Publication Date
- Mar 07, 2023
- Source ID
- FA95502110380
Entities
People
- Gregory A. Voth
Organizations
- Air Force Office of Scientific Research
- United States Air Force
- University of Chicago