Comparison of the Mesomorphic Behaviour of 1:1 and 1:2 Mixtures of Charged Gay-Berne GB(4.4,20.0,1,1) and Lennard-Jones Particles
We present a Molecular Dynamics study of mixtures of charged Gay-Berne (GB) ellipsoids and spherical Lennard-Jones (LJ) particles as models of ionic liquids and ionic liquid crystals. The GB system is highly anisotropic (GB(4.4,20.0,1,1)) and we observe a rich mesomorphism, with ionic nematic and sm...
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| Format: | Article |
| Language: | English |
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MDPI AG
2018-09-01
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| Series: | Crystals |
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| Online Access: | http://www.mdpi.com/2073-4352/8/10/371 |
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| author | Tommaso Margola Katsuhiko Satoh Giacomo Saielli |
| author_facet | Tommaso Margola Katsuhiko Satoh Giacomo Saielli |
| author_sort | Tommaso Margola |
| collection | DOAJ |
| description | We present a Molecular Dynamics study of mixtures of charged Gay-Berne (GB) ellipsoids and spherical Lennard-Jones (LJ) particles as models of ionic liquids and ionic liquid crystals. The GB system is highly anisotropic (GB(4.4,20.0,1,1)) and we observe a rich mesomorphism, with ionic nematic and smectic phases in addition to the isotropic mixed phase and crystalline phases with honeycomb structure. The systems have been investigated by analyzing the orientational and translational order parameters, as well as radial distribution functions. We have directly compared 1:1 mixtures, where the GB and LJ particles have a charge equal in magnitude and opposite in sign, and 1:2 mixtures where the number of LJ particles is twice as large compared to the GB and their charge half in magnitude. The results highlight the role of the long-range isotropic electrostatic interaction compared to the short-range van der Waals anisotropic contribution, and the effect of the stoichiometry on the stability of ionic mesophases. |
| first_indexed | 2024-04-13T09:21:53Z |
| format | Article |
| id | doaj.art-2e56ec80d16c431db1c7576805211bb8 |
| institution | Directory Open Access Journal |
| issn | 2073-4352 |
| language | English |
| last_indexed | 2024-04-13T09:21:53Z |
| publishDate | 2018-09-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Crystals |
| spelling | doaj.art-2e56ec80d16c431db1c7576805211bb82022-12-22T02:52:34ZengMDPI AGCrystals2073-43522018-09-0181037110.3390/cryst8100371cryst8100371Comparison of the Mesomorphic Behaviour of 1:1 and 1:2 Mixtures of Charged Gay-Berne GB(4.4,20.0,1,1) and Lennard-Jones ParticlesTommaso Margola0Katsuhiko Satoh1Giacomo Saielli2Department of Chemical Sciences of the University of Padova, via Marzolo, 1, I-35131 Padova, ItalyDepartment of Chemistry, Osaka Sangyo University, Daito, Osaka 574-8530, JapanCNR Institute on Membrane Technology, Unit of Padova, via Marzolo, 1, I-35131 Padova, ItalyWe present a Molecular Dynamics study of mixtures of charged Gay-Berne (GB) ellipsoids and spherical Lennard-Jones (LJ) particles as models of ionic liquids and ionic liquid crystals. The GB system is highly anisotropic (GB(4.4,20.0,1,1)) and we observe a rich mesomorphism, with ionic nematic and smectic phases in addition to the isotropic mixed phase and crystalline phases with honeycomb structure. The systems have been investigated by analyzing the orientational and translational order parameters, as well as radial distribution functions. We have directly compared 1:1 mixtures, where the GB and LJ particles have a charge equal in magnitude and opposite in sign, and 1:2 mixtures where the number of LJ particles is twice as large compared to the GB and their charge half in magnitude. The results highlight the role of the long-range isotropic electrostatic interaction compared to the short-range van der Waals anisotropic contribution, and the effect of the stoichiometry on the stability of ionic mesophases.http://www.mdpi.com/2073-4352/8/10/371ionic liquidsliquid crystalsionic liquid crystalsmolecular dynamics |
| spellingShingle | Tommaso Margola Katsuhiko Satoh Giacomo Saielli Comparison of the Mesomorphic Behaviour of 1:1 and 1:2 Mixtures of Charged Gay-Berne GB(4.4,20.0,1,1) and Lennard-Jones Particles Crystals ionic liquids liquid crystals ionic liquid crystals molecular dynamics |
| title | Comparison of the Mesomorphic Behaviour of 1:1 and 1:2 Mixtures of Charged Gay-Berne GB(4.4,20.0,1,1) and Lennard-Jones Particles |
| title_full | Comparison of the Mesomorphic Behaviour of 1:1 and 1:2 Mixtures of Charged Gay-Berne GB(4.4,20.0,1,1) and Lennard-Jones Particles |
| title_fullStr | Comparison of the Mesomorphic Behaviour of 1:1 and 1:2 Mixtures of Charged Gay-Berne GB(4.4,20.0,1,1) and Lennard-Jones Particles |
| title_full_unstemmed | Comparison of the Mesomorphic Behaviour of 1:1 and 1:2 Mixtures of Charged Gay-Berne GB(4.4,20.0,1,1) and Lennard-Jones Particles |
| title_short | Comparison of the Mesomorphic Behaviour of 1:1 and 1:2 Mixtures of Charged Gay-Berne GB(4.4,20.0,1,1) and Lennard-Jones Particles |
| title_sort | comparison of the mesomorphic behaviour of 1 1 and 1 2 mixtures of charged gay berne gb 4 4 20 0 1 1 and lennard jones particles |
| topic | ionic liquids liquid crystals ionic liquid crystals molecular dynamics |
| url | http://www.mdpi.com/2073-4352/8/10/371 |
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