Liquid-vapor phase equilibrium of a simple liquid confined in a random porous media: Second-order Barker-Henderson perturbation theory and scaled particle theory

Nelson, Alyssa K.; Kalyuzhnyi, Yu. V.; Patsahan, T.; McCabe, Clare

doi:10.1016/j.molliq.2019.112348

Cited by 9 publications

(9 citation statements)

References 61 publications

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“…In the same time, the critical points move towards higher temperatures and densities (note the red curves on this Figure). Such behavior is consistent with that observed in case of a simple fluid, confined in the attractive matrix 22 . However, the overall shape of the phase diagram shown in Fig.…”

supporting

confidence: 91%

Empty liquid state and re-entrant phase behavior of the patchy colloids confined in the porous media

Hvozd,

Kalyuzhnyi,

Vlachy

et al. 2021

Preprint

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Patchy colloidal model with three and four equivalent patches, confined in the attractive random porous media, undergo re-entrant gas-liquid phase separation with the possibility for the liquid phase density to approach zero. This unusual behavior is caused by an interplay between strong fluid-fluid bonding interactions and weak fluid-matrix attractions. At high temperature the shape of the phase diagram is determined by the attractive interaction between the fluid particles; weak Yukawa attraction between fluid and obstacles only slightly enhances the fluid-fluid bonding. At low enough temperature the network of the fluid particles is formed and the shape of the phase diagram becomes defined by the Yukawa fluid-obstacle attraction. Due to this interaction a layer of mutually bonded particles around the obstacles is formed and the network becomes fluid particles in the network is defined by a spatial arrangement of the matrix particles. These features may open a new possibilities in making the equilibrium gels with the predefined nonuniform distribution of the particles.

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supporting

confidence: 91%

Empty liquid state and re-entrant phase behavior of the patchy colloids confined in the porous media

Hvozd,

Kalyuzhnyi,

Vlachy

et al. 2021

Preprint

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“…According to SPT 27–30,58–60 we haveandwhere N hs is the number of hard-sphere particles, i.e. N hs = 7 N , N is the number of the antibody molecules in the system,and η 0 = π ρ 0 σ 0 3 /6, ϕ 0 = 1 − η 0 , η = π ρ hs σ 1 3 /6 and ϕ = exp(− βμ (ex) 1 ).…”

Section: Appendix Amentioning

confidence: 99%

“…A.1 Expressions for Helmholtz free energy, chemical potential and pressure of the hard-sphere fluid confined in the hard-sphere matrix According to SPT [27][28][29][30][58][59][60] and…”

Section: Author Contributionsmentioning

confidence: 99%

Behaviour of the model antibody fluid constrained by rigid spherical obstacles: Effects of the obstacle–antibody attraction

2022

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“…Various analytical and numerical methods have been examined to predict and model the above theory for pure normal fluids, e.g., developed microscopic van der Waals (vdW) equation of state (EOS) in a similar previous study 6 , molecular dynamics simulation (MD) 7 , density functional theory 8 , lattice Boltzmann method (LBM) 9 , scaled particle theory (SPT or RFL) 10 , and different classes of Monte Carlo simulations 11 – 19 .…”

Section: Introductionmentioning

confidence: 99%

Critical temperature shift modeling of confined fluids using pore-size-dependent energy parameter of potential function

Humand

Movaghar

2023

Sci Rep

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The behavior and critical properties of fluids confined in nanoscale porous media differ from those of bulk fluids. This is well known as critical shift phenomenon or pore proximity effect among researchers. Fundamentals of critical shift modeling commenced with developing equations of state (EOS) based on the Lennard–Jones (L–J) potential function. Although these methods have provided somewhat passable predictions of pore critical properties, none represented a breakthrough in basic modeling. In this study, a cubic EOS is derived in the presence of adsorption for Kihara fluids, whose attractive term is a function of temperature. Accordingly, the critical temperature shift is modeled, and a new adjustment method is established in which, despite previous works, the bulk critical conditions of fluids are reliably met with a thermodynamic basis and not based on simplistic manipulations. Then, based on the fact that the macroscopic and microscopic theories of corresponding states are related, an innovative idea is developed in which the energy parameter of the potential function varies with regard to changes in pore size, and is not taken as a constant. Based on 94 available data points of critical shift reports, it is observed that despite L–J, the Kihara potential has sufficient flexibility to properly fit the variable energy parameters, and provide valid predictions of phase behavior and critical properties of fluids. Finally, the application of the proposed model is examined by predicting the vapor–liquid equilibrium properties of a ternary system that reduced the error of the L–J model by more than 6%.

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Liquid-vapor phase equilibrium of a simple liquid confined in a random porous media: Second-order Barker-Henderson perturbation theory and scaled particle theory

Cited by 9 publications

References 61 publications

Empty liquid state and re-entrant phase behavior of the patchy colloids confined in the porous media

Empty liquid state and re-entrant phase behavior of the patchy colloids confined in the porous media

Behaviour of the model antibody fluid constrained by rigid spherical obstacles: Effects of the obstacle–antibody attraction

Critical temperature shift modeling of confined fluids using pore-size-dependent energy parameter of potential function

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