It is well established that the heterogeneity of energetic materials at the mesoscale localizes deformation energy, generating "hot spots". It is imperative to understand the nature of hot spot spatial distributions, as their coalescence leads to sustainable reaction. Given the difficulties in… More

The objective of this proposal is to develop and validate a methodology for obtaining accurate, reliable and transferable force fields for a variety of ionic liquids (ILs) including those designed for lubrication, gas generation, energy storage and as energetic materials. The methodology involves… More

The primary objective of the proposed work is to develop and validate a transferable force field that will allow for reliable, accurate and efficient prediction of thermodynamic (heat of vaporization, surface tension, density, melting temperature), transport (viscosity, ionic and thermal… More

Molecular dynamics simulations using reactive (ReaxFF) and highly accurate non-reactive (APPLE&P) force fields will be utilized in molecular dynamics simulation study of mechnanisms and structure-property relations of hypergolicity in ionic liquids. Specific attention will be dedicated to… More

The objective of this work is to provide guidance to explosive formulators and facilitate the development of improved penetrator explosives. Because of the complexity of these materials, it is difficult to relate parameters controllable during formulation to desirable properties in the final… More

ABSTRACT: Building on the demonstrated in Phase-I success of application of molecular dynamics (MD) simulations for investigation of hypergolic and non-hypergolic ionic liquid(IL)-based fuels, we propose to develop and validate a set of simulation tools and empirical correlations that will allow to… More