TY - JOUR

T1 - Volumetric Properties of a Solution of tert-Butyl Alcohol in Carbon Tetrachloride: MD Modeling

AU - Anikeenko, A. V.

AU - Medvedev, N. N.

N1 - This work was supported by the Russian Science Foundation, grant no. 22-23-00620. Публикация для корректировки.

PY - 2023/5

Y1 - 2023/5

N2 - Models of solutions of tert-butyl alcohol (TBA) in carbon tetrachloride (CTC) are obtained via all-atom molecular dynamics modeling. The excess volume of the solution and the apparent and intrinsic (geometric) volumes of both components are calculated throughout the range of concentrations. It is shown that the apparent and intrinsic molar volumes of TBA in the limit of low concentrations in solution are notably larger than in pure alcohol. At the same time, their values fall rapidly in a narrow range of concentrations (from 0 to 0.1 mole fractions), and then move almost linearly to their limit values in alcohol. It is found that such behavior of the volumetric characteristics of TBA is due to the specific association of alcohol at low concentrations because of the hydrogen bonding among TBA molecules.

AB - Models of solutions of tert-butyl alcohol (TBA) in carbon tetrachloride (CTC) are obtained via all-atom molecular dynamics modeling. The excess volume of the solution and the apparent and intrinsic (geometric) volumes of both components are calculated throughout the range of concentrations. It is shown that the apparent and intrinsic molar volumes of TBA in the limit of low concentrations in solution are notably larger than in pure alcohol. At the same time, their values fall rapidly in a narrow range of concentrations (from 0 to 0.1 mole fractions), and then move almost linearly to their limit values in alcohol. It is found that such behavior of the volumetric characteristics of TBA is due to the specific association of alcohol at low concentrations because of the hydrogen bonding among TBA molecules.

KW - carbon tetrachloride

KW - molecular dynamics modeling

KW - solutions

KW - tert-butanol

UR - https://www.scopus.com/record/display.uri?eid=2-s2.0-85161040530&origin=inward&txGid=d7dcf0bcd786d4f8c19e659379def69d

UR - https://www.mendeley.com/catalogue/1d9e7efb-887d-388b-87dc-42dead6ad1a3/

U2 - 10.1134/S0036024423050035

DO - 10.1134/S0036024423050035

M3 - Article

VL - 97

SP - 801

EP - 807

JO - Russian Journal of Physical Chemistry A

JF - Russian Journal of Physical Chemistry A

SN - 0036-0244

IS - 5

ER -