A Novel Multiscale QM-MD-SPH Computational Method for Heterogeneous Multicomponent Reactive Systems
Abstract
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.
Document Details
- Document Type
- Technical Report
- Publication Date
- Nov 30, 2017
- Accession Number
- AD1042770
Entities
People
- Guangyu Wang
- Guirong Liu
- Qing Peng
- Suvranu De
Organizations
- University of Cincinnati