What question did this study set out to answer?

The aim is to extend the SAFT-VR Mie Equation of State for inhomogeneous associating fluids using classical density functional theory.

May 25, 2026The Journal of Physical Chemistry BOpen Access

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

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The aim is to extend the SAFT-VR Mie Equation of State for inhomogeneous associating fluids using classical density functional theory.
Theoretical framework using weighted density formalism.
Incorporation of Helmholtz energy functional for associating interactions.
Model validation through molecular simulations in the grand-canonical ensemble.
Density profiles predicted align closely with those from GCMC simulations.
Adsorption and desorption isotherms analyzed for varying pore sizes.
Model successfully captures capillary condensation and hysteresis behavior.

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Implication

A theoretical framework demonstrates density profiles and isotherms in associating fluids within nanopores, suggesting significant insights into fluid behaviors.

Cite This Study

Gonçalves et al. (2026) studied this question.

synapsesocial.com/papers/6a13e8520e02ee3982d33132 https://doi.org/10.1021/acs.jpcb.6c00630

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Implication

A theoretical framework demonstrates density profiles and isotherms in associating fluids within nanopores, suggesting significant insights into fluid behaviors.

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

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Discussion

Implication

Cite This Study

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

Key Points

Discussion

Implication

Cite This Study

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