Thermodynamic perturbation theory coefficients for ellipsoidal molecules

Souza, Nathan Barros de; Lopes, Joyce Tavares; Franco, Luís Fernando Mercier

doi:10.1016/j.fluid.2021.113209

Cited by 7 publications

(1 citation statement)

References 46 publications

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“…Since the first-order thermodynamic perturbation theory of Wertheim applied to the chain term requires the fitting of a noninteger number of spherical segments, a univocal comparison between the SAFT-VR Mie equation of state and molecular force fields is impossible. A few alternatives are availbale to overcome this issue, including the use of nonspherical segments, − the consideration of fused chains, and the use of shape factors to characterize the degree of overlap between different segments, to mention some.…”

Section: Resultsmentioning

confidence: 99%

Classical Density Functional Theory Consistent with the SAFT-VR Mie Equation of State: Development of Functionals and Application to Confined Fluids

de Freitas Gonçalves,

Amancio,

Castier

et al. 2024

J. Chem. Eng. Data

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Classical density functional theory has provided a robust and consistent framework to thermodynamically describe systems with local density variations. The development of functionals that are consistent with homogeneous equations of state allows us to investigate inhomogeneous systems applying the same models used for homogeneous ones. Particularly for adsorption, this is extremely desirable since one ought to apply a consistent modeling for both bulk and adsorbed phases. In this work, new functionals for the Helmholtz energy are proposed by combining the Statistical Associating Fluid Theory for potentials of variable range of Mie type (SAFT-VR Mie) with the weighted density approximation (WDA) formalism of classical density functional theory. As a result, the SAFT-VR Mie equation of state is extended to inhomogeneous fluids and is applied in the prediction of density profiles of linear alkanes adsorbed in carbon slit pores. The density profiles of the adsorbed phases are compared to the results of molecular simulations performed with the Monte Carlo method in the grand-canonical ensemble. An example involving capillary condensation and hysteresis is also investigated. Despite the intrinsic differences between molecular simulation and the analytical model with regard to the representation of the molecular structure, a qualitative agreement and, to some extent, quantitative agreement are obtained.

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