Volumetric properties of solutions on the perspective of Voronoi tessellation

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Volumetric properties of solutions on the perspective of Voronoi tessellation. / Kadtsyn, Evgenii D.; Nichiporenko, Vladislav A.; Medvedev, Nikolai N.

In: Journal of Molecular Liquids, Vol. 349, 118173, 01.03.2022.

Research output: Contribution to journal › Article › peer-review

BibTeX

@article{6574faf548f048ddb87596ea740c202c,

title = "Volumetric properties of solutions on the perspective of Voronoi tessellation",

abstract = "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.",

keywords = "Molecular dynamics simulation, Partial molar volume, Structure of solutions, Volumetric properties of solutions, Voronoi tesselation",

author = "Kadtsyn, {Evgenii D.} and Nichiporenko, {Vladislav A.} and Medvedev, {Nikolai N.}",

note = "Funding Information: This work was supported by the Russian Foundation for Basic Researches [grant RFBR No. 19-33-90205]. Publisher Copyright: {\textcopyright} 2021 Elsevier B.V.",

year = "2022",

month = mar,

day = "1",

doi = "10.1016/j.molliq.2021.118173",

language = "English",

volume = "349",

journal = "Journal of Molecular Liquids",

issn = "0167-7322",

publisher = "Elsevier",

}

RIS

TY - JOUR

T1 - Volumetric properties of solutions on the perspective of Voronoi tessellation

AU - Kadtsyn, Evgenii D.

AU - Nichiporenko, Vladislav A.

AU - Medvedev, Nikolai N.

PY - 2022/3/1

Y1 - 2022/3/1

N2 - 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.

AB - 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.

KW - Molecular dynamics simulation

KW - Partial molar volume

KW - Structure of solutions

KW - Volumetric properties of solutions

KW - Voronoi tesselation

UR - http://www.scopus.com/inward/record.url?scp=85120472776&partnerID=8YFLogxK

U2 - 10.1016/j.molliq.2021.118173

DO - 10.1016/j.molliq.2021.118173

M3 - Article

AN - SCOPUS:85120472776

VL - 349

JO - Journal of Molecular Liquids

JF - Journal of Molecular Liquids

SN - 0167-7322

M1 - 118173

ER -

ID: 34909402