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RAS Chemistry & Material ScienceЖурнал физической химии Russian Journal of Physical Chemistry

  • ISSN (Print) 0044-4537
  • ISSN (Online) 3034-5537

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

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PII
10.31857/S0044453723050035-1
DOI
10.31857/S0044453723050035
Publication type
Status
Published
Authors
A. V. Anikeenko
  • Affiliation:
    Voevodsky Institute of Chemical Kinetics and Combustion, Siberian Branch, Russian Academy of Sciences
    Novosibirsk State University
Volume/ Edition
Volume 97 / Issue number 5
Pages
595-601
Abstract
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.
Keywords
молекулярно-динамическое моделирование растворы трет-бутанол четыреххлористый углерод
Date of publication
12.09.2025
Year of publication
2025
Number of purchasers
0
Views
6

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