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Using Voronoi Diagrams to Interpret Bulk Properties of Solutions Научная публикация

Журнал

Journal of Structural Chemistry
ISSN: 0022-4766 , E-ISSN: 1573-8779

Вых. Данные

Год: 2021, Том: 62, Номер: 1, Страницы: 58-69 Страниц : 12 DOI: 10.1134/S0022476621010078

Ключевые слова

molecular dynamics simulation, aqueous solutions of non-electrolytes, bulk properties, Voronoi method, Voronoi region volume, solution structure, association, tert-butanol

Авторы

Kadtsyn E.D. ^1,2 , Nichiporenko V.A. ^1,2 , Medvedev N.N. ^1,2

Организации

1	Voevodsky Institute of Chemical Kinetics and Combustion, Siberian Branch, Russian Academy of Sciences, Novosibirsk, Russia
2	Novosibirsk State University, Novosibirsk, Russia

It is shown on the example of the analysis of bulk properties of an aqueous tert-butanol solution that the structure of solution can be better understood using the volumes of their different components. Within molecular dynamics models of solutions, their individual components and volumes can be determined using the Voronoi partition. This is an additional information with respect to the traditional approach where bulk characteristics are calculated from the total solution density. The Voronoi molar volumes of components, components of excess molar volume of the solution, and the apparent alcohol volume are calculated. The nature of the minimum on the apparent volume curve and the association of tert-butanol molecules in water at low concentrations is discussed.

Kadtsyn E.D. , Nichiporenko V.A. , Medvedev N.N.
Using Voronoi Diagrams to Interpret Bulk Properties of Solutions
Journal of Structural Chemistry. 2021. V.62. N1. P.58-69. DOI: 10.1134/S0022476621010078 WOS Scopus CAPlusCA OpenAlex

Кадцын Е.Д. , Ничипоренко В.А. , Медведев Н.Н.
Использование разбиения вороного для интерпретации объемных свойств раствора
Журнал структурной химии. 2021. Т.62. №1. С.61-72. DOI: 10.26902/JSC_id66707 OpenAlex

Поступила в редакцию:	24 июл. 2020 г.
Опубликована в печати:	1 янв. 2021 г.
Опубликована online:	15 февр. 2021 г.

Web of science:	WOS:000618238700007
Scopus:	2-s2.0-85100940986
Chemical Abstracts:	2021:409350
Chemical Abstracts (print):	174:592788
OpenAlex:	W3132829424

БД	Цитирований
OpenAlex	6
Web of science	6
Scopus	6