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Methanol in water solution at 300 K

✍ Scribed by G. Bolis; G. Corongiu; E. Clementi

Publisher: Elsevier Science
Year: 1982
Tongue: English
Weight: 564 KB
Volume: 86
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(82)80210-8

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✦ Synopsis

hfonte Carlo simulations are presented for a methanol molecule enclosed ma cluster of 198 water molecules. We have simulated three conformatIons for methanol (staggered, perpendicular and echpsed); m a fourth simulation the methanol's hydrogen atom In the hydroxyl group is free to assume any conformarion. The water structure near the methyl group IS slmdar to that reported for methane.

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