A general mathematical framework for coarse-graining molecular dynamics (MD) model for solid system is presented. The formulation is based directly on the full MD model. The reduction of the atomic degrees of freedom is accomplished using the Mori-Zwanzig projection method. We also demonstrate how to simplify the model under this framework to make the numerical implementation much easier.
|Original language||English (US)|
|Number of pages||12|
|Journal||International Journal for Numerical Methods in Engineering|
|State||Published - Aug 20 2010|
All Science Journal Classification (ASJC) codes
- Numerical Analysis
- Applied Mathematics