Enthalpy of Mixing and Liquid Structure for Mixtures of Primary and Secondary Alcohols: Molecular Simulations and COSMO–SAC Calculations
Chun-Kai Chang,
J. Ilja Siepmann
Abstract:The enthalpy of mixing provides information on the favorability of cross-interactions between two different chemical compounds, and it can be included in the training of activity coefficient models to capture the temperature dependence. Recently, Mathias highlighted that certain mixtures of primary and secondary alcohols exhibit exothermic mixing behavior, whereas mixtures of primary alcohols show the more common endothermic mixing behavior (Ind. Eng. Chem. Res. 2019, 58, 12465). Here, we probe the mixing beh… Show more
Set email alert for when this publication receives citations?
scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.