Simulations Of Energy Transfer And Reaction Dynamics At Interfaces
Abstract
The ultimate goal of the proposed research is to develop and apply predictive computational models for ablative materials. QM, QM+MM, QM/MM, and MD tools will be leveraged to understand both gas phase and condensed phase reactions. In particular, surface mediated reactions where the surface itself is chemically altered by the process will be studied. The simulation results will be used to develop fundamental theoretical approaches and understanding for representing non-equilibrium interfacial dynamics for multiple chemical systems, with a goal of establishing connections between the dynamics for the different systems proposed for study which include the endothermic response of ablation, energy transfer at the interface between a chemical reactive system and a liquid, and embedding of high energy projectiles in ice. By elucidating the chemical processes that govern chemical ablation, the proposed research will provide new insight for the refinement and design of materials for AF applications.
Document Details
- Document Type
- DoD Grant Award
- Publication Date
- Dec 05, 2016
- Source ID
- FA95501610133
Entities
People
- William L Hase
Organizations
- Air Force Office of Scientific Research
- Texas Tech University System
- United States Air Force