A Novel Multiscale QM-MD-SPH Computational Method for Heterogeneous Multicomponent Reactive Systems
Technical Report,01 Jul 2016,09 Dec 2016
University of Cincinnati Cincinnati United States
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This project aims to develop a novel three-stage coupled multi-scale QM-MD-SPH approach for modeling and simulation of complex heterogeneous multicomponent reactive systems, considering both high explosive HE explosion effects. The novelty of our approach is that the unified particle-based approaches couples the dynamic events over nine orders of magnitude length scales nm-m and twelve orders of magnitude timescales ps-s. This is achieved by using ab initio quantum mechanics QM approaches at the nano scale, molecular dynamics MD at the micro scale and smoothed particle hydrodynamics SPH at the continuum scale.
- Quantum Theory and Relativity