WIT Press


The Interfacial Behavior Of Liquid Water Near Hydrophobic Surfaces: A Parallel Force Decomposition Molecular Dynamics Code

Price

Free (open access)

Paper DOI

10.2495/HPC000081

Volume

23

Pages

10

Published

2000

Size

1,099 kb

Author(s)

P. M. Alsing, E. Coutsias and J. Mclver

Abstract

The interfacial behavior of liquid water near hydrophobia surfaces: a parallel force decomposition molecular dynamics code Paul M. Alsing*, Evangelos Coutsias^, & John * Albuquerque High Performance Computing Center ^Department of Mathematics and Statistics ^ Department of Physics and Astronomy University of New Mexico, Albuquerque, NM, USA Abstract A parallel force decomposition algorithm of Plimpton [1] has been imple- mented for the study of the interfacial behavior of water near extended hydrophobic surfaces. The algorithm is described in detail and timings and scalability are reported for simulations up to 50^ water molecules. The physics we wish to explore is briefly discussed. 1 Introduction The important properties of water stem from its unique structure and the way this structure allows water to interact with electrically charged molecules. Such properties are thought to arise from the ability of water to form tetrahedrally coordinated hydrogen bonds. Wat

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