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New Approach to the Study of Association in Solutions. / Nichiporenko, V. A.; Kadtsyn, E. D.; Medvedev, N. N.

In: Journal of Structural Chemistry, Vol. 64, No. 8, 08.2023, p. 1380-1390.

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

Harvard

Nichiporenko, VA, Kadtsyn, ED & Medvedev, NN 2023, 'New Approach to the Study of Association in Solutions', Journal of Structural Chemistry, vol. 64, no. 8, pp. 1380-1390. https://doi.org/10.1134/S0022476623080036

APA

Nichiporenko, V. A., Kadtsyn, E. D., & Medvedev, N. N. (2023). New Approach to the Study of Association in Solutions. Journal of Structural Chemistry, 64(8), 1380-1390. https://doi.org/10.1134/S0022476623080036

Vancouver

Nichiporenko VA, Kadtsyn ED, Medvedev NN. New Approach to the Study of Association in Solutions. Journal of Structural Chemistry. 2023 Aug;64(8):1380-1390. doi: 10.1134/S0022476623080036

Author

Nichiporenko, V. A. ; Kadtsyn, E. D. ; Medvedev, N. N. / New Approach to the Study of Association in Solutions. In: Journal of Structural Chemistry. 2023 ; Vol. 64, No. 8. pp. 1380-1390.

BibTeX

@article{216b3469fb03401e84e9249e02bc257a,
title = "New Approach to the Study of Association in Solutions",
abstract = "We propose to describe solution structures by calculating the number of solute molecules containing a certain number of molecules of the same type in their immediate environment. Association in solutions can be studied by considering the fraction of these molecules as a function of concentration. We conduct such an analysis using molecular dynamics models of tert-butanol, trimethylamine oxide, and methanol aqueous solutions. Differences between the character of association in these solutions are demonstrated. It is shown that the clustering of dissolved molecules is predominantly universal at low concentrations corresponding to the same available volume.",
keywords = "Voronoi partition, aqueous solutions of non-electrolytes, association in solutions, clusters, molecular dynamics simulation, proximity of molecules",
author = "Nichiporenko, {V. A.} and Kadtsyn, {E. D.} and Medvedev, {N. N.}",
note = "This work was funded by the Russian Science Foundation (project No. 22-23-00620). Публикация для корректировки.",
year = "2023",
month = aug,
doi = "10.1134/S0022476623080036",
language = "English",
volume = "64",
pages = "1380--1390",
journal = "Journal of Structural Chemistry",
issn = "0022-4766",
publisher = "Springer GmbH & Co, Auslieferungs-Gesellschaf",
number = "8",

}

RIS

TY - JOUR

T1 - New Approach to the Study of Association in Solutions

AU - Nichiporenko, V. A.

AU - Kadtsyn, E. D.

AU - Medvedev, N. N.

N1 - This work was funded by the Russian Science Foundation (project No. 22-23-00620). Публикация для корректировки.

PY - 2023/8

Y1 - 2023/8

N2 - We propose to describe solution structures by calculating the number of solute molecules containing a certain number of molecules of the same type in their immediate environment. Association in solutions can be studied by considering the fraction of these molecules as a function of concentration. We conduct such an analysis using molecular dynamics models of tert-butanol, trimethylamine oxide, and methanol aqueous solutions. Differences between the character of association in these solutions are demonstrated. It is shown that the clustering of dissolved molecules is predominantly universal at low concentrations corresponding to the same available volume.

AB - We propose to describe solution structures by calculating the number of solute molecules containing a certain number of molecules of the same type in their immediate environment. Association in solutions can be studied by considering the fraction of these molecules as a function of concentration. We conduct such an analysis using molecular dynamics models of tert-butanol, trimethylamine oxide, and methanol aqueous solutions. Differences between the character of association in these solutions are demonstrated. It is shown that the clustering of dissolved molecules is predominantly universal at low concentrations corresponding to the same available volume.

KW - Voronoi partition

KW - aqueous solutions of non-electrolytes

KW - association in solutions

KW - clusters

KW - molecular dynamics simulation

KW - proximity of molecules

UR - https://www.scopus.com/record/display.uri?eid=2-s2.0-85169606692&origin=inward&txGid=a6f162e03633b061bf424c91f5f43b98

UR - https://www.mendeley.com/catalogue/09d773d9-c877-38c6-8456-a7088eb2c74f/

U2 - 10.1134/S0022476623080036

DO - 10.1134/S0022476623080036

M3 - Article

VL - 64

SP - 1380

EP - 1390

JO - Journal of Structural Chemistry

JF - Journal of Structural Chemistry

SN - 0022-4766

IS - 8

ER -

ID: 59563986