PC@Xtreme - Predictive Chemistry & Physics at Extreme Temperature and Pressure: Molecules, Crystals and Microstructures
Abstract
we seek to answer longstanding scientific challenges in the field of chemistry andphysics of materials at extreme conditions via synergistic combinations of first of their kindsimulations and experiments. Ultra-fast spectroscopy and novel QM/MM atomistic simulationswill provide definite understanding of the molecular level mechanisms responsible for theinitiation of HE materials, including the role of nanoscale defects as energy localizationmechanisms. This effort will put and end to the longstanding debate as to whethermechanochemistry and non-statistical decomposition occur in shock initiation of HEs. In addition,this work will determine the importance of excited states and quantum dynamics in theseprocesses. The proposed U-TEM and synchrotron X-ray dynamical experiments will provide thefirst direct observation of nanoscale and microstructural hotspots.
Document Details
- Document Type
- DoD Grant Award
- Publication Date
- Aug 12, 2016
- Source ID
- N000141612557
Entities
People
- Alejandro Strachan
Organizations
- Office of Naval Research
- United States Navy
- University of Virginia