Volumetric properties of aqueous solutions of small monohydric alcohols. Molecular dynamics simulation

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Volumetric properties of aqueous solutions of small monohydric alcohols. Molecular dynamics simulation. / Nichiporenko, Vladislav A.; Kadtsyn, Evgenii D.; Medvedev, Nikolai N.

In: Journal of Molecular Liquids, Vol. 423, 127005, 01.04.2025.

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

BibTeX

@article{14764544468845f9acffc3744595b2f2,

title = "Volumetric properties of aqueous solutions of small monohydric alcohols. Molecular dynamics simulation",

abstract = "Volumetric properties of solutions are obtained from the experimentally measured density of the solution. However, working with molecular dynamics (MD) models, a new volumetric property can be introduced: the intrinsic volume of the component in the solution. It represents the actual geometric volume associated with a given component and can be calculated using Voronoi tessellation, knowing the coordinates of all atoms of the molecules from the MD simulation of the solution. Importantly, the observed volumetric properties are expressed through these geometric characteristics of the components. In this work, on the example of aqueous solutions of methanol, ethanol, 1-propanol and 2-propanol, we calculate the intrinsic volumes of the alcohol and aqueous components. With their help, we are refining our understanding of the structure of these solutions. In particular, we discuss the nature of the observed minimum on the partial molar volume of alcohol at low concentration.",

keywords = "Aqueous solutions, Molecular dynamics, Partial molar volume, Volumetric properties, Voronoi tessellation, Aqueous solutions, Molecular dynamics, Partial molar volume, Volumetric properties, Voronoi tessellation",

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

year = "2025",

month = jan,

day = "24",

doi = "10.1016/j.molliq.2025.127005",

language = "English",

volume = "423",

journal = "Journal of Molecular Liquids",

issn = "0167-7322",

publisher = "Elsevier",

}

RIS

TY - JOUR

T1 - Volumetric properties of aqueous solutions of small monohydric alcohols. Molecular dynamics simulation

AU - Nichiporenko, Vladislav A.

AU - Kadtsyn, Evgenii D.

AU - Medvedev, Nikolai N.

PY - 2025/1/24

Y1 - 2025/1/24

N2 - Volumetric properties of solutions are obtained from the experimentally measured density of the solution. However, working with molecular dynamics (MD) models, a new volumetric property can be introduced: the intrinsic volume of the component in the solution. It represents the actual geometric volume associated with a given component and can be calculated using Voronoi tessellation, knowing the coordinates of all atoms of the molecules from the MD simulation of the solution. Importantly, the observed volumetric properties are expressed through these geometric characteristics of the components. In this work, on the example of aqueous solutions of methanol, ethanol, 1-propanol and 2-propanol, we calculate the intrinsic volumes of the alcohol and aqueous components. With their help, we are refining our understanding of the structure of these solutions. In particular, we discuss the nature of the observed minimum on the partial molar volume of alcohol at low concentration.

AB - Volumetric properties of solutions are obtained from the experimentally measured density of the solution. However, working with molecular dynamics (MD) models, a new volumetric property can be introduced: the intrinsic volume of the component in the solution. It represents the actual geometric volume associated with a given component and can be calculated using Voronoi tessellation, knowing the coordinates of all atoms of the molecules from the MD simulation of the solution. Importantly, the observed volumetric properties are expressed through these geometric characteristics of the components. In this work, on the example of aqueous solutions of methanol, ethanol, 1-propanol and 2-propanol, we calculate the intrinsic volumes of the alcohol and aqueous components. With their help, we are refining our understanding of the structure of these solutions. In particular, we discuss the nature of the observed minimum on the partial molar volume of alcohol at low concentration.

KW - Aqueous solutions

KW - Molecular dynamics

KW - Partial molar volume

KW - Volumetric properties

KW - Voronoi tessellation

KW - Aqueous solutions

KW - Molecular dynamics

KW - Partial molar volume

KW - Volumetric properties

KW - Voronoi tessellation

UR - https://www.mendeley.com/catalogue/98fe78a2-360a-331e-8119-98f5ddac721e/

UR - https://www.scopus.com/record/display.uri?eid=2-s2.0-85216531464&origin=inward&txGid=66bd454639b1177aea5587141b035c2d

U2 - 10.1016/j.molliq.2025.127005

DO - 10.1016/j.molliq.2025.127005

M3 - Article

VL - 423

JO - Journal of Molecular Liquids

JF - Journal of Molecular Liquids

SN - 0167-7322

M1 - 127005

ER -

ID: 64571503