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

  • DYNAMICS OF PHASE TRANSITIONS
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Abstract

Pore critical temperature of nanoconfined alkanes are estimated using vapour–liquid interfacial free energy of finite-size systems at coexistence obtained from grand canonical Monte Carlo simulations. In this investigation, alkanes are considered under nanopore confinement of varying slit pore widths. For a given alkane and pore width the vapour-liquid interfacial free energy at coexistence is computed at different temperatures. The free energy data of coexistence obtained at different temperatures are fitted with second degree polynomial. The temperature corresponding to zero interfacial free energy of phase coexistence is the estimated pore critical temperature of confined alkane under consideration. Estimated pore critical temperatures for studied nanoconfined alkanes have shown nonlinear monotonic trend with slit pore width. This investigation reveals that the pore critical temperature of nanoconfined alkanes estimated using the vapour-liquid interfacial free energy of finite size systems in current work are in good agreement with the available data in the literature.

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Authors and Affiliations

  1. Department of Chemical Engineering, Thapar Institute of Engineering & Technology, 147004, Patiala, Punjab, India

    Naincy Attri &  Sudhir K. Singh

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  1. Naincy Attri
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  2. Sudhir K. Singh
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Naincy Attri, Sudhir K. Singh Estimation of Pore Critical Temperature of Nanoconfined Alkanes Using Vapour-Liquid Interfacial Free Energy. Russ. J. Phys. Chem. B 15 (Suppl 1), S52–S67 (2021). https://doi.org/10.1134/S1990793121090037

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  • DOI: https://doi.org/10.1134/S1990793121090037

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