Modeling the p–v–T behavior of furfural compounds using perturbed linear Yukawa isotherm regularity

Abstract

The p–v–T behavior of furfural compounds (FCs) such as 5–methylfurfural (5–MF) and tetrahydrofurfuryl alcohol (THF–A) by using the perturbation-based linear Yukawa isotherm regularity (LYIR) were modeled. The LYIR is a perturbation–based equation of state (EoS) which was recently derived by making use of the attraction part of hard–core Yukawa (HCY) potential as perturbation average effective pair potential (AEPP) in the framework of liquid's thermodynamic perturbation theory. To use the LYIR EoS for modeling FCs, each molecule of the FC was considered as an one–center spherical united atom with temperature–dependent effective diameter. The results showed that the LYIR model can predict the p–v–T behavior of the selected FCs very well and the reproduced densities obtained by the LYIR EoS are in very good agreements with the available experimental densities. The range of the relative deviations percentage between the experimental and calculated density are from −0.006% to 0.02% for 5–MF and 0.009% to −0.01% for THF–A. In addition, the parameters of the HCY potential (σeff, λeff), as AEPP, were obtained for the selected FCs using the LYIR model and provided valuable information on the structure, intermolecular interactions, and the role of substitution groups on the p–v–T behavior of this class of green fluids. Moreover, the results of the study mirror the effect of the hydrogenation and the dehydrogenation processes on the value of σeff. Additionally, the contribution of internal pressure in compression factor and also the effect of both pressure and temperature on the internal compression factor were investigated.