Volumetric Properties of Solutions on the Perspective of Voronoi Tessellation | Sciact - CRIS-система Института катализа

Volumetric Properties of Solutions on the Perspective of Voronoi Tessellation Научная публикация

Журнал

Journal of Molecular Liquids
ISSN: 0167-7322 , E-ISSN: 1873-3166

Вых. Данные

Год: 2022, Том: 286, Страницы: 118173 Страниц : 12 DOI: 10.1016/j.molliq.2021.118173

Ключевые слова

Molecular dynamics simulation; Structure of solutions; Voronoi tesselation; Volumetric properties of solutions; Partial molar volume

Авторы

Kadtsyn Evgenii D. ^1,2 , Nichiporenko Vladislav A. ^1,2 , Medvedev Nikolai N. ^1,2

Организации

1	Voevodsky Institute of Chemical Kinetics and Combustion, SB RAS, Institutskaya str. 3, Novosibirsk 630090, Russia
2	Novosibirsk State University, , Pirogova str. 2, Novosibirsk 630090, Russia

The intrinsic volume of a molecule in solution can be calculated with the help of Voronoi tessellation. It is suggested to extend it to components of the solution and to use it as a new volumetric property, which we call the Voronoi volume of a component. The known volumetric properties of solution, which are thermodynamic characteristics, can be expressed in terms of this geometric property of the components. In this work the Voronoi volumes are calculated for aqueous solutions of TMAO and TBA at different concentrations. Formulas expressing apparent and partial molar volumes of the components via their Voronoi molar volumes are derived. The nature of the minimum on the curves of the apparent and partial molar volumes of TBA at low concentrations, and its absence on the curves for TMAO, are discussed. It is shown that the intrinsic volumes of TBA and TMAO at low concentrations exceed the values for the apparent and partial molar volumes. This excess is compensated by a negative contribution of water to these volumetric properties.

Kadtsyn E.D. , Nichiporenko V.A. , Medvedev N.N.
Volumetric Properties of Solutions on the Perspective of Voronoi Tessellation
Journal of Molecular Liquids. 2022. V.286. P.118173. DOI: 10.1016/j.molliq.2021.118173 WOS Scopus CAPlusCA OpenAlex

Поступила в редакцию:	12 авг. 2021 г.
Принята к публикации:	20 нояб. 2021 г.
Опубликована online:	25 нояб. 2021 г.
Опубликована в печати:	1 мар. 2022 г.

Web of science:	WOS:000754637300009
Scopus:	2-s2.0-85120472776
Chemical Abstracts:	2021:2661772
Chemical Abstracts (print):	177:355836
OpenAlex:	W3215097058

БД	Цитирований
OpenAlex	10
Web of science	6
Scopus	9