Design of Energetic Ionic Liquids
Abstract
An essential need of the US Air Force is the discovery, development, and fielding of new, energetic materials for advanced chemical propulsion in space and missile applications. Some of the key factors driving the requirement for new chemical propellants include: (a) improved performance in terms of increased specific impulse and density, (b) reduced sensitivity to external stimuli such as impact, friction, shock, and electrostatic discharge, and (c) mitigation of environmental and toxicological hazards (and the resulting costs) associated with currently used propellants. The overall objective of the Design of Energetic Ionic Liquids challenge project is to address several key technical issues and challenges associated with the characterization, design, and development of ILs as new monopropellants. Among these, for example, are a fundamental understanding of the (in)stability of ILs, the intrinsic nature of the short- and long-range structure and interactions between the component ions, and identification of the key steps in the initial stages of decomposition and combustion. A hierarchy of computational approaches is employed, including atomistic, high-level quantum chemical methods applied to individual ions and ion clusters, condensed phase atomistic molecular dynamics simulations utilizing polarizable force fields, and mesoscale-level simulations of bulk ionic liquids based upon multiscale coarse graining techniques.
Document Details
- Document Type
- Technical Report
- Publication Date
- May 12, 2009
- Accession Number
- ADA502680
Entities
People
- Gregory A. Voth
- Jerry A. Boatz
- Mark S. Gordon
- Sharon Hammes-Schiffer
Organizations
- Air Force Research Laboratory