Research output: Contribution to journal › Article › peer-review
Volumetric Properties of a Solution of tert-Butyl Alcohol in Carbon Tetrachloride: MD Modeling. / Anikeenko, A. V.; Medvedev, N. N.
In: Russian Journal of Physical Chemistry A, Vol. 97, No. 5, 05.2023, p. 801-807.Research output: Contribution to journal › Article › peer-review
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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 -
ID: 59646854