Mutual Adjacency of Components Molecules in Aqueous TBA and TMAO Solutions Full article
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Journal of Structural Chemistry
ISSN: 0022-4766 , E-ISSN: 1573-8779 |
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| Output data | Year: 2024, Volume: 65, Number: 1, Pages: 149-159 Pages count : 11 DOI: 10.1134/S0022476624010141 | ||||
| Tags | molecular dynamics simulation, association in solutions, Voronoi tesselation, aqueous nonelectrolyte solutions, tert-butyl alcohol, trimethylamine oxide. | ||||
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Abstract:
A quantitative characteristic of associations in solutions can be determined by calculating the fraction of molecules of each component containing a specified number of molecules of the same or another component in their immediate environment. In our previous work [1], we considered the proximity only between solute molecules. The analysis of calculated characteristics revealed features of structural changes exhibited by aqueous tert-butyl alcohol (TBA) and trimethylamine oxide (TMAO) solutions upon the concentration increase. In the present study, we apply this approach to other types of neighborhoods and consider water molecules surrounded by solute molecules and solute molecules surrounded by water molecules. The obtained data provide additional important information on the structural features of the studied solutions. It is shown that the TBA solutions have a heterogeneous structure manifested both as the presence of close aggregates of alcohol molecules and as the preservation of water regions composed of water molecule containing only water molecules in their environment.
Cite:
Nichiporenko V.A.
, Kadtsyn E.D.
, Medvedev N.N.
Mutual Adjacency of Components Molecules in Aqueous TBA and TMAO Solutions
Journal of Structural Chemistry. 2024. V.65. N1. P.149-159. DOI: 10.1134/S0022476624010141 WOS Scopus РИНЦ OpenAlex ANCAN
Mutual Adjacency of Components Molecules in Aqueous TBA and TMAO Solutions
Journal of Structural Chemistry. 2024. V.65. N1. P.149-159. DOI: 10.1134/S0022476624010141 WOS Scopus РИНЦ OpenAlex ANCAN
Original:
Ничипоренко В.А.
, Кадцын Е.Д.
, Медведев Н.Н.
Взаимное соседство молекул компонентов в водных растворах ТБС и ТМАО
Журнал структурной химии. 2024. Т.65. №1. 120787 :1-11. DOI: 10.26902/JSC_id120787 РИНЦ OpenAlex
Взаимное соседство молекул компонентов в водных растворах ТБС и ТМАО
Журнал структурной химии. 2024. Т.65. №1. 120787 :1-11. DOI: 10.26902/JSC_id120787 РИНЦ OpenAlex
Dates:
| Submitted: | Aug 11, 2023 |
| Accepted: | Oct 10, 2023 |
| Published online: | Jan 1, 2024 |
| Published print: | Feb 9, 2024 |
Identifiers:
| ≡ Web of science: | WOS:001160172200011 |
| ≡ Scopus: | 2-s2.0-85185124450 |
| ≡ Elibrary: | 65989559 |
| ≡ OpenAlex: | W4391696613 |
| ≡ Chemical Abstracts: | 2024:343863 |
| ≡ Chemical Abstracts (print): | 186:68059 |