✦ LIBER ✦

Methane in aqueous solution at 300 K

✍ Scribed by G. Bolis; E. Clementi

Publisher: Elsevier Science
Year: 1981
Tongue: English
Weight: 540 KB
Volume: 82
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(81)85126-3

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✦ Synopsis

A Monte Carlo simulation for a methane molecule within a cluster of 202 water molecules is presented and compared with previous studies by Scheraga and Beveridge. Whereas the structural information obtained agrees with previous fmdings, the energy points to the need for a very large number of Monte Carlo steps and for a different algorithm to compute the partial molar internal energy.

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