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Computer simulation of methane—water solutions. Evidence for a temperature-dependent hydrophobic attraction

✍ Scribed by N.T. Skipper

Publisher: Elsevier Science
Year: 1993
Tongue: English
Weight: 533 KB
Volume: 207
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(93)89024-c

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✦ Synopsis

Molecular dynamics simulation has been used to study a system of 256 water molecules and four Lennard-Jones methane molecules at 275,297 and 3 17 K. Results are presented for the water-water, water-methane and methane-methane radial distribution functions. These show that on the time scale of the simulations ( z 150 ps) the tendency for methane particles to aggregate increases with temperature This behaviour isconsistent with an entropically driven hydrophobic interaction between the solute particles.

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