Результаты исследований: Научные публикации в периодических изданиях › статья › Рецензирование
New Approach to the Study of Association in Solutions. / Nichiporenko, V. A.; Kadtsyn, E. D.; Medvedev, N. N.
в: Journal of Structural Chemistry, Том 64, № 8, 08.2023, стр. 1380-1390.Результаты исследований: Научные публикации в периодических изданиях › статья › Рецензирование
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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