Mutual Adjacency of Components Molecules in Aqueous TBA and TMAO Solutions

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Mutual Adjacency of Components Molecules in Aqueous TBA and TMAO Solutions. / Nichiporenko, V. A.; Kadtsyn, E. D.; Medvedev, N. N.

In: Journal of Structural Chemistry, Vol. 65, No. 1, 01.2024, p. 149-159.

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

BibTeX

@article{2053e5516cb243679d51af34087f7ca3,

title = "Mutual Adjacency of Components Molecules in Aqueous TBA and TMAO Solutions",

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.",

keywords = "Voronoi tesselation, aqueous non-electrolyte solutions, association in solutions, molecular dynamics simulation, tert-butyl alcohol, trimethylamine oxide",

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).",

year = "2024",

month = jan,

doi = "10.1134/S0022476624010141",

language = "English",

volume = "65",

pages = "149--159",

journal = "Journal of Structural Chemistry",

issn = "0022-4766",

publisher = "Springer GmbH & Co, Auslieferungs-Gesellschaf",

number = "1",

}

RIS

TY - JOUR

T1 - Mutual Adjacency of Components Molecules in Aqueous TBA and TMAO 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).

PY - 2024/1

Y1 - 2024/1

N2 - 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.

AB - 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.

KW - Voronoi tesselation

KW - aqueous non-electrolyte solutions

KW - association in solutions

KW - molecular dynamics simulation

KW - tert-butyl alcohol

KW - trimethylamine oxide

UR - https://www.scopus.com/record/display.uri?eid=2-s2.0-85185124450&origin=inward&txGid=ff3d15a03ef6d8b12ab88f51c5543810

UR - https://www.mendeley.com/catalogue/0040b90e-dc3c-310c-ae33-e6117b979125/

U2 - 10.1134/S0022476624010141

DO - 10.1134/S0022476624010141

M3 - Article

VL - 65

SP - 149

EP - 159

JO - Journal of Structural Chemistry

JF - Journal of Structural Chemistry

SN - 0022-4766

IS - 1

ER -

ID: 60461660