Isobaric-isothermal molecular dynamics computer simulations of the properties of water-1,2-dimethoxyethane model mixtures

• Дата: 2017
• Автори: Gujt, J., Dominguez, H., Sokolowski, S., Pizio, O.
• Формат: Стаття
• Мова: English
• Опубліковано: Інститут фізики конденсованих систем НАН України 2017
• Назва видання: Condensed Matter Physics
• Онлайн доступ: http://dspace.nbuv.gov.ua/handle/123456789/157010
• Назва журналу: Digital Library of Periodicals of National Academy of Sciences of Ukraine
• Цитувати: Isobaric-isothermal molecular dynamics computer simulations of the properties of water-1,2-dimethoxyethane model mixtures / J. Gujt, H. Dominguez, S. Sokolowski, O. Pizio // Condensed Matter Physics. — 2017. — Т. 20, № 3. — С. 33603: 1–14. — Бібліогр.: 66 назв. — англ.

Isothermal-isobaric molecular dynamics simulations have been performed to examine a broad set of properties of the model water-1,2-dimethoxyethane (DME) mixture as a function of composition. The SPC-E and TIP4PEw water models and the modified TraPPE model for DME were applied. Our principal focus w...