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

• Published in: Condensed Matter Physics
• Date: 2019
• Main Authors: Cruz Sanchez, M, Dominguez, H., Pizio, O.
• Format: Article
• Language: English
• Published: Інститут фізики конденсованих систем НАН України 2019
• Online Access: https://nasplib.isofts.kiev.ua/handle/123456789/157476
• Journal Title: Digital Library of Periodicals of National Academy of Sciences of Ukraine
• Cite this: 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.

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 principal focus...