Vapor-Liquid phase transition of associating fluids in a functionalized cylindrical pore: a Monte Carlo study

In this study, we investigate the phase behaviour of associating fluids with two interacting sites inside a functionalised cylindrical pore using Grand Canonical Monte Carlo simulations. The structural behaviour of the coexisting liquid and vapor phases is characterised by the radial density, orient...

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Bibliographic Details
Published in:Molecular physics 2023-07, Vol.121 (13)
Main Authors: Mandal, Sashanka Sekhar, Khan, Sandip
Format: Article
Language:English
Subjects:
associating fluid
Bulk density
cylindrical pore
Liquid phases
Phase diagrams
Phase equilibria
Phase transitions
Vapor phases
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Summary:In this study, we investigate the phase behaviour of associating fluids with two interacting sites inside a functionalised cylindrical pore using Grand Canonical Monte Carlo simulations. The structural behaviour of the coexisting liquid and vapor phases is characterised by the radial density, orientation, and bond formation inside cylindrical pores of different radii. The critical properties of the phase diagrams of the confined fluids were investigated as functions of the associating strengths at different pore sizes. The impact of site strength on the phase diagram is characterised by the critical and structural properties of the coexisting phases inside the cylindrical pore. The organisation of the associating fluids near the pore surface strongly depends on the surface - site interaction with the interfacial fluid molecules that propagate to the bulk regime of the system. Thus, the surface site density is a crucial parameter for manipulating the properties of coexisting phases and critical properties of the phase diagram.
ISSN:0026-8976
1362-3028
DOI:10.1080/00268976.2023.2206929