A data-driven approach for reduction of molecular simulations

✍ Scribed by Cihan Oguz; Martha A. Gallivan

• Book ID: 104590789
• Publisher: John Wiley and Sons
• Year: 2005
• Tongue: English
• Weight: 224 KB
• Volume: 15
• Category: Article
• ISSN: 1049-8923
• DOI: 10.1002/rnc.1020

✦ Synopsis

Abstract

Stochastic simulations based on non‐equilibrium statistical mechanics describe the interactions among many discrete atoms or molecules, and thus describe the dynamics of materials processing in applications ranging from inorganic crystalline films to amorphous polymer melts. In general, non‐equilibrium thermodynamics does not directly yield a closed, low‐dimensional dynamic equation, although such a model would be desirable to analyse the dynamics and to optimize and control the process. A practical approach is described here in which targeted simulations are combined with systematic tools to elucidate the dynamics. Copyright © 2005 John Wiley & Sons, Ltd.