Experimental measurements of thermophysical properties and theoretical quantum chemical calculations of alcohol and hydrocarbon binary systems

Abstract

Insight in different types of mixtures’ behavior (such as volumetric and transport properties, and related excess properties) has high importance [1]. These properties depend on the intermolecular interactions between molecules in liquid phase. The theoretical aspect can quantitatively and accurately model the non-covalent interactions using the quantum mechanical methods. In theoretical modeling of interaction energies, a benchmark study of quantum mechanical methods is an essential step [2]. So far, we have studied the interactions of double and single bonds and interactions between two double or two single bonds on a model system of 2-butene and n-butane molecules [3]. The results provide the insights of interactions at molecular level, offering an understanding of experimental measured properties of substances and mixtures with double bonds. The aim of this work is to investigate experimental volumetric and transport properties and their deviations from ideal mixtures and use the computational modeling for analyzing the same effects on deviations at molecular level for the mixtures containing alcohols and hydrocarbons. The combination of experimental measurement and computational modeling is the future in predicting chemical processes in systems and mixtures, providing better and more complete information on properties and chemical processes.