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Molecular dynamics simulations of the properties of water-methanol mixtures. Effects of force fields

Isothermal-isobaric molecular dynamics simulations are used to examine the microscopic structure and some properties of water-methanol liquid mixture. The TIP4P/2005 and SPC/E water models are combined with the united atom TraPPE and the all-atom force field model for methanol. Our...

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Veröffentlicht in:	Condensed Matter Physics
Datum:	2019
Hauptverfasser:	Cruz Sanchez, M, Dominguez, H., Pizio, O.
Format:	Artikel
Sprache:	Englisch
Veröffentlicht:	Інститут фізики конденсованих систем НАН України 2019
Online Zugang:	https://nasplib.isofts.kiev.ua/handle/123456789/157476
Tags:	Tag hinzufügen Keine Tags, Fügen Sie den ersten Tag hinzu!
Назва журналу:	Digital Library of Periodicals of National Academy of Sciences of Ukraine
Zitieren:	Molecular dynamics simulations of the properties of water-methanol mixtures. Effects of force fields / M. Cruz Sanchez, H. Dominguez, O. Pizio // Condensed Matter Physics. — 2019. — Т. 22, № 1. — С. 13602: 1–14. — Бібліогр.: 52 назв. — англ.

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