TY - JOUR

T1 - Using Voronoi diagrams to interpret bulk properties of solutions

AU - Kadtsyn, E. D.

AU - Nichiporenko, V. A.

AU - Medvedev, N. N.

N1 - Funding Information: The reported study was funded by RFBR, project number 18-03-00045, and the Russian Foundation for Basic Research, project number 19-33-90205, graduate students. Publisher Copyright: © 2021, Pleiades Publishing, Ltd. Copyright: Copyright 2021 Elsevier B.V., All rights reserved.

PY - 2021/1

Y1 - 2021/1

N2 - 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.

AB - 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.

KW - aqueous solutions of non-electrolytes

KW - association

KW - bulk properties

KW - molecular dynamics simulation

KW - solution structure

KW - tert-butanol

KW - Voronoi method

KW - Voronoi region volume

UR - http://www.scopus.com/inward/record.url?scp=85100940986&partnerID=8YFLogxK

UR - https://www.mendeley.com/catalogue/f62bd321-0a18-31e7-9ec7-248ea050336e/

U2 - 10.1134/S0022476621010078

DO - 10.1134/S0022476621010078

M3 - Article

AN - SCOPUS:85100940986

VL - 62

SP - 58

EP - 69

JO - Journal of Structural Chemistry

JF - Journal of Structural Chemistry

SN - 0022-4766

IS - 1

ER -