✦ LIBER ✦

Structure of methanol-methanol associates in dilute methanol-water mixtures from molecular dynamics simulation

✍ Scribed by S.Y. Noskov; M.G. Kiselev; A.M. Kolker; B.M. Rode

Publisher: Elsevier Science
Year: 2001
Tongue: English
Weight: 510 KB
Volume: 91
Category: Article
ISSN: 0167-7322
DOI: 10.1016/s0167-7322(01)00157-x

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✦ Synopsis

Molecular dynamics simulations have been performed for 8 methanol-water solutions using rigid and flexible potential models. The heat capacity, the radial distribution fbnctions and potential mean force obtained by MD simulations were compared to previous simuhuions and experimental results. Special attention has been paid to the anomalous behaviour of the heat capacity of dihne aqueous solutions of methanol This behaviour can be attributed to a cooperative ef&ct resuhing from methanol-methanol associations.

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