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About Smith Oct13 PDF
This document outlines work on coupling molecular dynamics simulations to continuum fluid mechanics simulations. The author discusses motivating multi-scale modeling problems, provides an overview of molecular dynamics and computational fluid dynamics, and presents the mathematical formulation developed by Irving and Kirkwood to couple the discrete and continuous descriptions. Computational developments include parallel molecular dynamics and fluid dynamics solvers as well as an open source coupling library. The long-term goal is a seamless multi-scale modeling approach across different scales.
Detailed Information
Author: | ['Somdeb Bandopadhyay'] |
---|---|
Publication Year: | 2015 |
Pages: | 61 |
Language: | English |
Format: | |
Price: | FREE |
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