Simulation of bulk phases formed by polyphilic liquid crystal dendrimers
A coarse-grained simulation model for a third generation liquid crystalline dendrimer (LCDr) is presented. It allows, for the first time, for a successful molecular simulation study of a relation between the shape of a polyphilic macromolecular mesogen and the symmetry of a macroscopic phase. The mo...
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| Format: | Article |
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Institute for Condensed Matter Physics
2010-01-01
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| Series: | Condensed Matter Physics |
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| Online Access: | http://dx.doi.org/10.5488/CMP.13.33001 |
| _version_ | 1818515207143555072 |
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| author | J.M. Ilnytskyi J.S. Lintuvuori M.R. Wilson |
| author_facet | J.M. Ilnytskyi J.S. Lintuvuori M.R. Wilson |
| author_sort | J.M. Ilnytskyi |
| collection | DOAJ |
| description | A coarse-grained simulation model for a third generation liquid crystalline dendrimer (LCDr) is presented. It allows, for the first time, for a successful molecular simulation study of a relation between the shape of a polyphilic macromolecular mesogen and the symmetry of a macroscopic phase. The model dendrimer consists of a soft central sphere and 32 grafted chains each terminated by a mesogen group. The mesogenic pair interactions are modelled by the recently proposed soft core spherocylinder model of Lintuvuori and Wilson [J. Chem. Phys, 128, 044906, (2008)]. Coarse-grained (CG) molecular dynamics (MD) simulations are performed on a melt of 100 molecules in the anisotropic-isobaric ensemble. The model LCDr shows conformational bistability, with both rod-like and disc-like conformations stable at lower temperatures. Each conformation can be induced by an external aligning field of appropriate symmetry that acts on the mesogens (uniaxial for rod-like and planar for disc-like), leading to formation of a monodomain smectic A (SmA) or a columnar (Col) phase, respectively. Both phases are stable for approximately the same temperature range and both exhibit a sharp transition to an isotropic cubic-like phase upon heating. We observe a very strong coupling between the conformation of the LCDr and the symmetry of a bulk phase, as suggested previously by theory. The study reveals rich potential in terms of the application of this form of CG modelling to the study of molecular self-assembly of liquid crystalline macromolecules. |
| first_indexed | 2024-12-11T00:26:03Z |
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| id | doaj.art-3da7c7389cde4dc38bc07d3ce27c8c0e |
| institution | Directory Open Access Journal |
| issn | 1607-324X |
| language | English |
| last_indexed | 2024-12-11T00:26:03Z |
| publishDate | 2010-01-01 |
| publisher | Institute for Condensed Matter Physics |
| record_format | Article |
| series | Condensed Matter Physics |
| spelling | doaj.art-3da7c7389cde4dc38bc07d3ce27c8c0e2022-12-22T01:27:33ZengInstitute for Condensed Matter PhysicsCondensed Matter Physics1607-324X2010-01-0113333001Simulation of bulk phases formed by polyphilic liquid crystal dendrimersJ.M. IlnytskyiJ.S. LintuvuoriM.R. WilsonA coarse-grained simulation model for a third generation liquid crystalline dendrimer (LCDr) is presented. It allows, for the first time, for a successful molecular simulation study of a relation between the shape of a polyphilic macromolecular mesogen and the symmetry of a macroscopic phase. The model dendrimer consists of a soft central sphere and 32 grafted chains each terminated by a mesogen group. The mesogenic pair interactions are modelled by the recently proposed soft core spherocylinder model of Lintuvuori and Wilson [J. Chem. Phys, 128, 044906, (2008)]. Coarse-grained (CG) molecular dynamics (MD) simulations are performed on a melt of 100 molecules in the anisotropic-isobaric ensemble. The model LCDr shows conformational bistability, with both rod-like and disc-like conformations stable at lower temperatures. Each conformation can be induced by an external aligning field of appropriate symmetry that acts on the mesogens (uniaxial for rod-like and planar for disc-like), leading to formation of a monodomain smectic A (SmA) or a columnar (Col) phase, respectively. Both phases are stable for approximately the same temperature range and both exhibit a sharp transition to an isotropic cubic-like phase upon heating. We observe a very strong coupling between the conformation of the LCDr and the symmetry of a bulk phase, as suggested previously by theory. The study reveals rich potential in terms of the application of this form of CG modelling to the study of molecular self-assembly of liquid crystalline macromolecules.http://dx.doi.org/10.5488/CMP.13.33001liquid crystalsdendrimersself-assemblingmolecular dynamics |
| spellingShingle | J.M. Ilnytskyi J.S. Lintuvuori M.R. Wilson Simulation of bulk phases formed by polyphilic liquid crystal dendrimers Condensed Matter Physics liquid crystals dendrimers self-assembling molecular dynamics |
| title | Simulation of bulk phases formed by polyphilic liquid crystal dendrimers |
| title_full | Simulation of bulk phases formed by polyphilic liquid crystal dendrimers |
| title_fullStr | Simulation of bulk phases formed by polyphilic liquid crystal dendrimers |
| title_full_unstemmed | Simulation of bulk phases formed by polyphilic liquid crystal dendrimers |
| title_short | Simulation of bulk phases formed by polyphilic liquid crystal dendrimers |
| title_sort | simulation of bulk phases formed by polyphilic liquid crystal dendrimers |
| topic | liquid crystals dendrimers self-assembling molecular dynamics |
| url | http://dx.doi.org/10.5488/CMP.13.33001 |
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