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Density functional theory of freezing transition in a binary mixture of spheres and soft-ellipsoids
Stockholm University, Faculty of Science, Department of Physics.
Number of Authors: 32024 (English)In: Liquid crystals (Print), ISSN 0267-8292, E-ISSN 1366-5855, Vol. 51, no 11, p. 1909-1925Article in journal (Refereed) Published
Abstract [en]

This study uses the classical density functional theory (DFT) of freezing to investigate phase transitions in ellipsoidal-spherical binary mixtures interacting via a generalised Gay-Berne (GB) intermolecular potential, with a focus on I-N, I-SmA and N-SmA transitions. The mixtures, consisting mainly of ellipsoids, contain spherical additives at concentrations of 5%, 10% and 15%. The pair correlation functions, which are crucial for the DFT, are derived from Percus-Yevick integral equation theory. Our results show a significant influence of spherical additives on liquid crystalline phases formed by ellipsoids. At an ellipsoid length-to-width ratio of 3.0, only the I-N transition is observed, with the SmA phase remaining unstable under all conditions. Increasing the ellipsoidal length-to-width ratio to 𝜅 = 4.0 introduces the SmA phase, whose stability depends on the concentration and size of the spherical additives. The stability of the SmA phase decreases with increasing concentration and size of the spheres. Phase diagrams, which are shown in temperature-density and pressure-temperature planes, emphasise the influence of the size of the spherical dopants on the phase stability.

Place, publisher, year, edition, pages
2024. Vol. 51, no 11, p. 1909-1925
Keywords [en]
density functional theory, I-N-SmA phase transition, Liquid crystals, liquid integral equation theory
National Category
Atom and Molecular Physics and Optics
Identifiers
URN: urn:nbn:se:su:diva-239465DOI: 10.1080/02678292.2024.2369956ISI: 001261046100001Scopus ID: 2-s2.0-85197286854OAI: oai:DiVA.org:su-239465DiVA, id: diva2:1937142
Available from: 2025-02-12 Created: 2025-02-12 Last updated: 2025-02-12Bibliographically approved

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Kundu, Pallabi

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