Interfacial tension of nonassociating pure substances and binary mixtures by density functional theory combined with Peng–Robinson equation of state

Abstract

We develop a density functional theory and investigate the interfacial tension of several pure substances N(2), CO(2), H(2)S, normal alkanes from C(1) to nC(10), and binary mixtures C(1)/C(3), C(1)/nC(5), C(1)/nC(7), C(1)/nC(10), CO(2)/nC(4), N(2)/nC(5), N(2)/nC(6), N(2)/nC(8), N(2)/nC(10), nC(6)/nC(7), nC(6)/nC(8), and nC(6)/nC(10). The theory is combined with the semiempirical Peng-Robinson equation of state (PR-EOS). The weighted density approximation (WDA) is adopted to extend the bulk excess Helmholtz free energy to the inhomogeneous interface. Besides, a supplementary term, quadratic density expansion (QDE), is introduced to account for the long-range characteristic of intermolecular dispersion attractions, which cannot be accurately described by the WDA. In the bulk limit, the QDE vanishes and the theory is reduced to the PR-EOS. For pure substances, the potential expansion parameter is the only adjustable parameter in the QDE and determined by using a single measured interfacial tension at the lowest temperature examined. Then without any parameter adjustment, we faithfully predict the interfacial tensions of pure substances and mixtures over a wide range of conditions.