Estimation of Pore Critical Temperature of Nanoconfined Alkanes Using Vapour-Liquid Interfacial Free Energy

Attri, Naincy; Singh, Sudhir Kumar

doi:10.1134/s1990793121090037

Cited by 2 publications

(2 citation statements)

References 58 publications

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“…Molecular simulations are thereby also becoming a common tool in applied science and technology. Monte Carlo (MC) methods, such as Gibbs ensemble (GE) and grand canonical (GC) or molecular dynamics simulations with an explicit interface, are used to study the vapor–liquid equilibria of fluids. − Undoubtedly, knowledge of the phase behavior and thermodynamic properties of condensate gas is important for predicting reservoir performance and future processing needs. − The effect of nanoscale confinement, the phase behavior of fluids, and their surface wettability confined in nanoscale spaces differ significantly from those observed in the bulk size. − This behavior is also reflected in some of the earlier studies’ properties on confined alkanes. − …”

Section: Introductionmentioning

confidence: 99%

Estimation of the Compressibility Factor of Nanoconfined Alkanes along Vapor–Liquid Coexistence

Singh

2024

J. Chem. Eng. Data

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This study determines the effect of surface chemistry and the degree of nanoconfinement on the compressibility factors of methane, n-butane, and n-octane along vapor−liquid coexistence. This study also compares the bulk saturation compressibility factor of the selected alkane model to the corresponding experimental data. The saturated compressibility factors for the studied alkanes reasonably agree with the corresponding experimental data, with the maximum deviation shown by n-octane saturated vapor being less than 19%. The maximum change in the reduced compressibility factor of nanoconfined saturated liquid alkanes and saturated vapor alkanes to the corresponding bulk values is around 72 and 105%, respectively, for the studied slit pore in quasi-3D to quasi-2D regions. Interestingly, in ultrananopores (quasi-2D), the nanoconfined alkanes have shown an insignificant effect of the confining surface chemistry on the reduced compressibility factor of coexistence-saturated fluids. The critical compressibility factor of alkanes for the studied nanoconfinement has shown a nonmonotonic trend with the inverse of the nanopore width. Moreover, with a larger nanopore width, the critical compressibility factor approaches the corresponding bulk value.

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Section: Introductionmentioning

confidence: 99%

Estimation of the Compressibility Factor of Nanoconfined Alkanes along Vapor–Liquid Coexistence

Singh

2024

J. Chem. Eng. Data

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“…Moreover, nanoscale interaction had a remarkable effect on the gas-liquid equilibrium. The phase behavior of fluids confined at the nanoscale shows distinct characteristic features from that in bulk phase [1][2][3][4][5][6][7][8][9][10][11][12][13] which is very difficult to quantify in experiments. * Author to whom any correspondence should be addressed.…”

Section: Introductionmentioning

confidence: 99%

Role of site–site interaction on the phase equilibria of multiple-site associating fluids in a functionalized slit pore

Mandal,

Singh,

Khan

2023

J. Phys.: Condens. Matter

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Vapor-liquid phase equilibria for multiple sites associating fluids with different associating strengths are investigated in a slit pore using Grand-Canonical Transition Matrix Monte Carlo (GC-TMMC) method. The increase of critical temperature from two-site to four-site associating fluids at constant site strength is quite significant as compared to that of the one-site to two-site associating fluids, which is more pronounced at higher associating strength (ε*=6). Monomer fraction and cluster size distribution are used to investigate the association of fluid particles in coexistence phases. The monomer fraction for both phases decreases with increased associating sites on the fluid particles due to more site-site interaction with neighbouring fluid particles and forming a larger cluster. Therefore, the number of associating sites and their distribution play a vital role in the association of fluid particles. Moreover, the saturation chemical potential changes with the arrangement of the sites. For two-site associating fluids, we observe early vapor-liquid transition when the sites are oppositely placed, and when the sites are placed at 90 degrees, the vapor-liquid transition is observed at the higher chemical potential. Moreover, four-site associating fluids with a square arrangement show early vapor-liquid phase transition, mainly because these arrangements of sites effectively interact with surface sites and the molecules in the next layer.

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Estimation of Pore Critical Temperature of Nanoconfined Alkanes Using Vapour-Liquid Interfacial Free Energy

Cited by 2 publications

References 58 publications

Estimation of the Compressibility Factor of Nanoconfined Alkanes along Vapor–Liquid Coexistence

Estimation of the Compressibility Factor of Nanoconfined Alkanes along Vapor–Liquid Coexistence

Role of site–site interaction on the phase equilibria of multiple-site associating fluids in a functionalized slit pore

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