Work

Classical Density Functional Theory Coupled to the SAFT-VR Mie Equation of State: Extension to Associating Fluids

Year: 2026

Type: article

Abstract: We have proposed a theoretical framework that enables the extension of the SAFT-VR Mie Equation of State to inhomogeneous associating fluids, on the basis of the weighted density formalism of classical density functional theory. A Helmholtz energy functional well established in the literature has been incorporated to represent the effect of associating interactions. For water confined in carbon slit-pores of few nanometers, the model predicts density profiles in good agreement with molecular simulations performed in the grand-canonical ensemble. Adsorption and desorption isotherms are obtained for different pore sizes, and capillary condensation and hysteresis are investigated by mapping the grand-potential. The results of our calculations indicate that the most stable curve generally matches one of the curves of GCMC, either adsorption or desorption. Further comparison with another theoretical approach available in the literature indicates similar performance of the models.

Source: The Journal of Physical Chemistry B

DOI: 10.1021/acs.jpcb.6c00630

Authors: André de Freitas Gonçalves, Nathan Barros de Souza, Luis Fernando Mercier Franco

Institution: Universidade Estadual de Campinas (UNICAMP)

Language: English

Topic: Phase Equilibria and Thermodynamics

Subfield: Biomedical Engineering

Field: Engineering

Domain: Physical Sciences

Open Access status: hybrid

Funders: Fundação de Amparo à Pesquisa do Estado de São Paulo, Coordenação de Aperfeiçoamento de Pessoal de Nível Superior, Conselho Nacional de Desenvolvimento Científico e Tecnológico

Awards: G3690646728, G8452986340