Using Voronoi Diagrams to Interpret Bulk Properties of Solutions Full article
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Journal of Structural Chemistry
ISSN: 0022-4766 , E-ISSN: 1573-8779 |
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| Output data | Year: 2021, Volume: 62, Number: 1, Pages: 58-69 Pages count : 12 DOI: 10.1134/S0022476621010078 | ||||
| Tags | molecular dynamics simulation, aqueous solutions of non-electrolytes, bulk properties, Voronoi method, Voronoi region volume, solution structure, association, tert-butanol | ||||
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Abstract:
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.
Cite:
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 ANCAN OpenAlex
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 ANCAN OpenAlex
Original:
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
Использование разбиения вороного для интерпретации объемных свойств раствора
Журнал структурной химии. 2021. Т.62. №1. С.61-72. DOI: 10.26902/JSC_id66707 OpenAlex
Dates:
| Submitted: | Jul 24, 2020 |
| Published print: | Jan 1, 2021 |
| Published online: | Feb 15, 2021 |
Identifiers:
| Web of science: | WOS:000618238700007 |
| Scopus: | 2-s2.0-85100940986 |
| Chemical Abstracts: | 2021:409350 |
| Chemical Abstracts (print): | 174:592788 |
| OpenAlex: | W3132829424 |