Estimation of thermodiffusion coefficients in ternary associating mixtures

Abstract

Following the non-equilibrium thermodynamics formulation and taking into account the complexities in the structure of aqueous associating mixtures, expressions are proposed to estimate the thermodiffusion coefficients in ternary associating mixtures, such as water and alcohol mixtures. The model expressions are used to estimate the thermodiffusion coefficients in methanol–ethanol–water, dimethyl sulfoxide (DMSO)–ethanol–water and DMSO–t-butanol–water mixtures at various concentrations. The perturbed-chain statistical associating fluid theory (PC-SAFT) equation of state is used to obtain the mixture properties, such as the derivatives of the chemical potentials needed to evaluate the thermodiffusion coefficient expressions. The results show that at certain concentrations of one component, variation of the concentration of the other two components can cause a sign change in the thermodiffusion coefficients. While the model cannot be evaluated due to the lack of any pertinent experimental data, the model predictions may be used to choose suitable mixture compositions in space experiments to be performed onboard the International Space Station (ISS) in near future. © 2011 Canadian Society for Chemical Engineering