Self-organisation of fullerene-containing conical supermesogens

Peroukidis, Stavros D.; Vanakaras, Alexandros G.; Photinos, Demetri J.

doi:10.1039/b714506c

Cited by 7 publications

(13 citation statements)

References 24 publications

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“…Also, clear evidence of biaxial and polar domains is obtained from computer simulations of model bent-core molecules. 51,68 Such domains appear in some cases to self-organise into spontaneously chiral helical superstructures in which the statistically achiral molecules are found predominantly in specific chiral conformations. 68,69 Lastly, the cluster structure of the N u 0 phase, in combination with the possibility of monoclinic symmetry for the biaxial clusters, may lead to complex electro-optic behavior.…”

Section: The Cluster Model Of Biaxial Nematics and Field-induced Phas...mentioning

confidence: 99%

“…73a,c,106,134 It seems that bent-core mesogens can strongly amplify small chirality effects, for example provided by surface pinning or any other very weak source of chirality. 139 This seems to be due to two reasons, at first the strong chirality of the low energy conformations of these molecules 68,69 and secondly due to the cluster structure of these nematic phases (cybotactic nematic phases). This organization of the molecules in the confinement of smectic layer fragments leads to a selection of one uniform chirality sense, i.e.…”

Section: Phase Sequences Incorporating Nematic Phasesmentioning

confidence: 99%

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Biaxial nematic phases

2010

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Section: The Cluster Model Of Biaxial Nematics and Field-induced Phas...mentioning

confidence: 99%

Section: Phase Sequences Incorporating Nematic Phasesmentioning

confidence: 99%

Biaxial nematic phases

2010

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“…The molecular cubic-block model has been employed to model the self-organization of fullerenomesogens [20,21]. Progress has also been made with off-lattice coarse-grained models.…”

Section: Introductionmentioning

confidence: 99%

Simulation of bulk phases formed by polyphilic liquid crystal dendrimers

Ilnytskyi¹,

Lintuvuori²,

Wilson³

2010

Condens. Matter Phys.

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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 (Sm A ) 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.

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“…Very recently a coarse-grained soft-core model based on approximating complex conical fullerene mesogens with a set of cubic building blocks with rotations and translations restricted to a lattice has been successfully put forward. 21 The more realistic and very effective off-lattice molecular resolution type approach, where a complex molecule is replaced by a simple object such as an ellipsoid or a spherocylinder, 17,22,23 interacting via attractive-repulsive pair potentials, has extensively been employed for discotics, but cannot be applied, as such, to bowlic particles. On the other hand, we have shown that particles of other shapes, e.g.…”

Section: Introductionmentioning

confidence: 99%

Columnar liquid crystals formed by bowl-shaped mesogens. A Monte Carlo study

2008

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We have investigated the stacking of model bowlic mesogens, and the nematic and columnar liquid crystal phases they form upon cooling-down from an isotropic liquid. Starting from an attractiverepulsive interaction obtained by generalising the Gay-Berne pair potential to bowlic shapes, we have performed extensive off-lattice Monte Carlo NPT computer simulations of samples of various sizes: N ¼ 1024, 8192, and 32 000 particles. We have examined in particular the length of the polar domains formed and their polydispersity, and characterised in detail the structure of the packing defects terminating the columns.

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Self-organisation of fullerene-containing conical supermesogens

Cited by 7 publications

References 24 publications

Biaxial nematic phases

Biaxial nematic phases

Simulation of bulk phases formed by polyphilic liquid crystal dendrimers

Columnar liquid crystals formed by bowl-shaped mesogens. A Monte Carlo study

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