✦ LIBER ✦

A molecular dynamics study of water between Lennard-Jones walls

✍ Scribed by R. Sonnenschein; K. Heinzinger

Publisher: Elsevier Science
Year: 1983
Tongue: English
Weight: 447 KB
Volume: 102
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(83)87463-6

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✦ Synopsis

An MD simulJtlon of 216 ST? water n~oIccules between 12-6 Lennard-Jones \wlls has been performed which extend OI:Y 20 ps at an ;~\er+x temperature of 287 I;. The oxygen atom density profile is reported and the influence of the walls on the orientation of the ester molecules and on the sclfdiffusion coefficient hdve been investigated The results are compared xxith thoss from MC .md MD simulations of simik >stctns.

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