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

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 s...

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Veröffentlicht in:	Russian Journal of Physical Chemistry A 2023-05, Vol.97 (5), p.801-807
Hauptverfasser:	Anikeenko, A. V., Medvedev, N. N.
Format:	Artikel
Sprache:	eng
Schlagworte:	Butanol Carbon Carbon tetrachloride Chemical bonds Chemistry Chemistry and Materials Science Hydrogen bonding Low concentrations Modelling Molar volume Molecular dynamics Physical Chemistry Physics and Chemistry of Elementary Chemical Processes
Online-Zugang:	Volltext
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