A computer simulation of a potential derived from the gay-berne potential for lattice model
The lattice model of elongated molecules interacting via a potential derived from the Gay-Berne pair potential is proposed. We made a systematic study of the effect of varying the molecular elongation and intermolecular vector orientation dependence of the pair potential on the thermodynamic as well...
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| Format: | Article |
| Language: | English |
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Chemical Society of Ethiopia
2000-06-01
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| Series: | Bulletin of the Chemical Society of Ethiopia |
| Online Access: | http://www.ajol.info/index.php/bcse/article/view/72024 |
| _version_ | 1818241748066893824 |
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| author | Habtamu Zewdie |
| author_facet | Habtamu Zewdie |
| author_sort | Habtamu Zewdie |
| collection | DOAJ |
| description | The lattice model of elongated molecules interacting via a potential derived from the Gay-Berne pair potential is proposed. We made a systematic study of the effect of varying the molecular elongation and intermolecular vector orientation dependence of the pair potential on the thermodynamic as well as the structural properties of liquid crystals. A Monte Carlo simulations of molecules placed at the site of a simple cubic lattice and interacting via the modified Gay-Berne potential with its nearest neighbours is performed. The internal energy, heat capacity, angular pair correlation function and scalar order parameter are obtained. The results are compared against predictions of molecular field theory, experimental results and that of other related simulations wherever possible. It is shown that for more elongated molecules the nematic-isotropic transition becomes stronger first order transition. For a given molecular elongation as the intermolecular vector orientation dependence becomes larger the nematic-isotropic transition becomes a stronger first order transition as measured by the rate of change of the order parameter and the divergence of the heat capacity. Scaling the potential well seems to have dramatic change on the effect of the potential well anisotropy on trends of nematic-isotropic transition temperature and divergence of the heat capacity. It is shown that the behaviour of many nematics can be described by proposed model with the elongation ratio of molecules and potential well anisotropy ranging from 3 to 5. |
| first_indexed | 2024-12-12T13:34:16Z |
| format | Article |
| id | doaj.art-4cc95614c9c04e57a698b9eeeee583c5 |
| institution | Directory Open Access Journal |
| issn | 1011-3924 1726-801X |
| language | English |
| last_indexed | 2024-12-12T13:34:16Z |
| publishDate | 2000-06-01 |
| publisher | Chemical Society of Ethiopia |
| record_format | Article |
| series | Bulletin of the Chemical Society of Ethiopia |
| spelling | doaj.art-4cc95614c9c04e57a698b9eeeee583c52022-12-22T00:22:59ZengChemical Society of EthiopiaBulletin of the Chemical Society of Ethiopia1011-39241726-801X2000-06-011416990A computer simulation of a potential derived from the gay-berne potential for lattice modelHabtamu ZewdieThe lattice model of elongated molecules interacting via a potential derived from the Gay-Berne pair potential is proposed. We made a systematic study of the effect of varying the molecular elongation and intermolecular vector orientation dependence of the pair potential on the thermodynamic as well as the structural properties of liquid crystals. A Monte Carlo simulations of molecules placed at the site of a simple cubic lattice and interacting via the modified Gay-Berne potential with its nearest neighbours is performed. The internal energy, heat capacity, angular pair correlation function and scalar order parameter are obtained. The results are compared against predictions of molecular field theory, experimental results and that of other related simulations wherever possible. It is shown that for more elongated molecules the nematic-isotropic transition becomes stronger first order transition. For a given molecular elongation as the intermolecular vector orientation dependence becomes larger the nematic-isotropic transition becomes a stronger first order transition as measured by the rate of change of the order parameter and the divergence of the heat capacity. Scaling the potential well seems to have dramatic change on the effect of the potential well anisotropy on trends of nematic-isotropic transition temperature and divergence of the heat capacity. It is shown that the behaviour of many nematics can be described by proposed model with the elongation ratio of molecules and potential well anisotropy ranging from 3 to 5.http://www.ajol.info/index.php/bcse/article/view/72024 |
| spellingShingle | Habtamu Zewdie A computer simulation of a potential derived from the gay-berne potential for lattice model Bulletin of the Chemical Society of Ethiopia |
| title | A computer simulation of a potential derived from the gay-berne potential for lattice model |
| title_full | A computer simulation of a potential derived from the gay-berne potential for lattice model |
| title_fullStr | A computer simulation of a potential derived from the gay-berne potential for lattice model |
| title_full_unstemmed | A computer simulation of a potential derived from the gay-berne potential for lattice model |
| title_short | A computer simulation of a potential derived from the gay-berne potential for lattice model |
| title_sort | computer simulation of a potential derived from the gay berne potential for lattice model |
| url | http://www.ajol.info/index.php/bcse/article/view/72024 |
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