Analysis of Interfacial Transport Resistivities of Pure Components and Mixtures Based on Density Functional Theory

Abstract

We present an approach to calculate interfacial resistivities against mass and heat transfer at a vapor–liquid interface. Classical density functional theory is combined with the perturbed chain statistical associating fluid theory (PC-SAFT) equation of state to calculate continuous density profiles and (partial molar) enthalpy profiles across the interface. We follow the approach of Glavatskiy and Bedeaux [Glavatskiy, K.; Bedeaux, D. J. Chem. Phys. 2010, 133, 144709] where the resistivity for heat and mass transport and the coupled resistivities of an interface are obtained by integrating over local resistivities across an interface. This formalism is applied to pure component systems and to binary mixtures. We compare our results to previously published results from nonequilibrium molecular dynamic (NEMD) simulations for argon and n-octane. Two constant parameters have to be adjusted to NEMD simulations for each local resistivity profile. Very good agreement was found for both pure component systems. Th...