Multi-Scale Simulation of High Energy Density Ionic Liquids
Abstract
The focus of this AFOSR project was the molecular dynamics (MD) simulation of ionic liquid structure, dynamics, and interfacial properties, as well as multi-scale descriptions of these novel liquids (e.g., to bridge with fluid mechanics methods). The overall importance of ionic liquids, as well as the challenges for the future in this area, are clearly high priorities for the Air Force advanced propulsion program. During the course of this funding, a highly accurate molecular simulation approach was developed, which included the large effects of electronic polarizability on ionic liquid structure and dynamics. A coarse-grained MD approach was also developed and applied, leading to significant predictions concerning the fundamental behavior of ionic liquids as a function of their chemical composition.
Document Details
- Document Type
- Technical Report
- Publication Date
- Jun 19, 2007
- Accession Number
- ADA472626
Entities
People
- Gregory A. Voth
Organizations
- University of Utah