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Molecular dynamics simulation of water near walls using an improved wall—water interaction potential

✍ Scribed by Giulio Barabino; Cesare-Gavotti; Michele Marchesi

Publisher: Elsevier Science
Year: 1984
Tongue: English
Weight: 592 KB
Volume: 104
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(84)85626-2

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✦ Synopsis

Two molecular dynamics simulations, lasting 14 and 24 ps, have been performed with 150 water molecules between two walls. The waII potential is obtained by modeUing the wail as a lattice of fmed atoms, interacting with water atoms via a Lennard-Jones potential, and averaging the results. One simulation takes into account dielectric interactions of water charges with the walls using the imagecharges method. Static and dynamic properties of water have been computed, showing no substantid diffe*xnce with respect to a simulation between two rigid walls.

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