ARTICLE:

• NANOSCALE THERMOPHYSICAL PHENOMENA FROM MOLECULAR DYNAMICS SIMULATION: RECENT ADVANCES  download article

Jennifer R. Lukes
University of Pennsylvania, Department of Mechanical Engineering and Applied Mechanics, 222 Towne Building, 220 S 33rd Street, Philadelphia, PA 19104-6315

Alexis R. Abramson
Case Western Reserve University, Department of Mechanical and Aerospace Engineering, Cleveland, OH 44106-7222, USA

Jian-Gang Weng
Hewlett-Packard Company, 1000 NE Circle Boulevard, Corvallis OR 97330-4241, USA

ABSTRACT

Molecular dynamics simulation is an increasingly popular technique for investigating the fundamental thermophysical processes that occur at small length and time scales. This article reviews recent molecular dynamics studies on thermal transport in nanostructures and molecules, short time-scale laser-material interactions, and liquid-vapor interfacial phenomena, and summarizes the various computational methodologies applied in these studies. Key directions for future research in these areas include clarification of physical mechanisms responsible for the unique thermal transport in nanostructures, incorporation of simplified quantum-mechanical techniques in the modeling of laser-material interactions, investigation of surface tension behavior in multicomponent fluids, and unambiguous determination of the Tolman length for curved interfaces.

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197-224 pages

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