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

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.