Thermophysical and molecular modelling insights into glycerol + alcohol liquid mixtures

Publication date: Available online 11 October 2019Source: Journal of Molecular LiquidsAuthor(s): M.M. Alavianmehr, R. Ahmadi, N. Aguilar, M. El-Shaikh, S.M. Hosseini, S. AparicioAbstractA combined experimental and theoretical study on the micro and macroscopic properties of liquid mixtures containing glycerol, as common component, and 2-butanol, 2,3-butanediol, 2-methyl-1-propanol, and benzyl alcohol is reported in this work. Thermophysical properties were measured over the whole compositions range in the 298.15 K–318.15 K temperature range and analyzed considering excess thermodynamic properties in terms of intermolecular forces. Quantum chemistry and molecular dynamics simulations were carried to analyze the properties of mixed systems in terms of the characteristics of hydrogen bonding, nanostructuring and molecular level effects. The reported results provide a multiscale approach to the study on hydrogen bonding in complex alcohol mixtures.
Source: Journal of Molecular Liquids - Category: Molecular Biology Source Type: research