Wetting/non-wetting behaviour of quadrupolar molecules (N2, C2H4, CO2) on planar substrates

Phothong, Krittamet; Do, D.D.; Nicholson, D.

doi:10.1016/j.cej.2021.129502

Cited by 9 publications

(2 citation statements)

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“…Noticeably, the positions of the clear vertical segments of the isotherms and equilibrium phase coexistence between the vapor and liquid phases in all scenarios, as illustrated by the red dashed line in Figure 1 at the identical chemical potential of −7.88 kJ/mol. To support our conjecture, the obtained coexistence chemical potential agree well with the computational results, reported by the kinetic Monte Carlo simulation [32], and that of the Johnson equation of state [33], which states that the vapor-liquid equilibrium in the bulk 1-LJ fluid at k B T/ε FF = 0.762 (or 77 K) is µ e = −9.34ε FF (or −7.88 kJ/mol). This suggests that the equilibrium thermodynamic properties of bulk fluids are not significantly affected by the sizes of simulation box.…”

Section: Group I: Smooth S-shaped Isothermsupporting

confidence: 88%

Unveiling the Molecular Origin of Vapor-Liquid Phase Transition of Bulk and Confined Fluids

et al. 2022

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At temperatures below the critical temperature, discontinuities in the isotherms are one critical issue in the design and construction of separation units, affecting the level of confidence for a prediction of vapor–liquid equilibriums and phase transitions. In this work, we study the molecular mechanisms of fluids that involve the vapor–liquid phase transition in bulk and confinement, utilizing grand canonical (GCE) and meso-canonical (MCE) ensembles of the Monte Carlo simulation. Different geometries of the mesopores, including slit, cylindrical, and spherical, were studied. During phase transitions, condensation/evaporation hysteretic isotherms can be detected by GCE simulation, whereas employing MCE simulation allows us to investigate van der Waals (vdW) loop with a vapor spinodal point, intermediate states, and a liquid spinodal point in the isotherms. Depending on the system, the size of the simulation box, and the MCE method, we are able to identify three distinct groups of vdW-type isotherms for the first time: (1) a smooth S-shaped loop, (2) a stepwise S-shaped loop, and (3) a stepwise S-shaped loop with just a vertical segment. The first isotherm type is noticed in the bulk and pores having small box sizes, in which vapor and liquid phases are close and not clearly identified. The second and the third types occurred in the bulk, cylindrical, and slit mesopores with sufficiently large spaces, where vapor and liquid phases are distinctly separated. Results from our studies provide an insight analysis into vapor–liquid phase transitions, elucidating the effect of the confinement of fluid behaviors in a visual manner.

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Section: Group I: Smooth S-shaped Isothermsupporting

confidence: 88%

Unveiling the Molecular Origin of Vapor-Liquid Phase Transition of Bulk and Confined Fluids

et al. 2022

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“…In this way, this is a binuclear model. Finally, the last model is called the 2-3 model (Figure 3E), both are 2 L J sites, centered on the nitrogen atoms, and considering 3 charges that, theoretically, make the N2 quadrupole momentum [26].…”

Section: Monte Carlo (Mc) and Hybrid Reverse Monte Carlo (Hrmc) Simul...mentioning

confidence: 99%

Formation of amorphous and quasi-two-dimensional microcrystalline structures of CO2 in activated carbon pores at low temperatures

Bacilla

Futamura

Sugiyama

et al. 2022

Carbon

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Analysis of gas adsorption and pore development of microporous-mesoporous activated carbon based on GCMC simulation and a surface defect model

et al. 2023

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Wetting/non-wetting behaviour of quadrupolar molecules (N2, C2H4, CO2) on planar substrates

Cited by 9 publications

References 50 publications

Unveiling the Molecular Origin of Vapor-Liquid Phase Transition of Bulk and Confined Fluids

Unveiling the Molecular Origin of Vapor-Liquid Phase Transition of Bulk and Confined Fluids

Formation of amorphous and quasi-two-dimensional microcrystalline structures of CO2 in activated carbon pores at low temperatures

Analysis of gas adsorption and pore development of microporous-mesoporous activated carbon based on GCMC simulation and a surface defect model

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