Computer simulation of an unconfined liquid crystal film

Mills, Stuart J.; Care, C. M.; Neal, Maureen P.; Cleaver, Douglas J.

doi:10.1103/physreve.58.3284

Cited by 33 publications

(28 citation statements)

References 44 publications

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“…This result is in agreement with the arguments reported in Ref. [28]. As in the case of the prolate molecules, we check this prediction by performing additional simulations starting from initial conditions with the "wrong" nematic anchoring.…”

Section: Resultssupporting

confidence: 79%

“…There are only a few computer simulation studies on interfaces of the Gay-Berne model, in comparison with other models, such as hard rod fluids [25]. Regarding the nematicvapour interface, there are reports on prolate molecules with κ = 2 and 3 which show the possibility of having either homeotropic or planar anchoring [26][27][28]. These results could be explained by heuristic arguments which identify the ratio κ/κ ′ as the key factor to determine the nematic phase anchoring.…”

Section: Introductionmentioning

confidence: 99%

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Computer simulation study of the nematic–vapour interface in the Gay–Berne model

Rull

Romero-Enrique

2017

Molecular Physics

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We present computer simulations of the vapour-nematic interface of the GayBerne model. We considered situations which correspond to either prolate or oblate molecules. We determine the anchoring of the nematic phase and correlate it with the intermolecular potential parameters. On the other hand, we evaluate the surface tension associated to this interface. We find a corresponding states law for the surface tension dependence on the temperature, valid for both prolate and oblate molecules.

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Section: Resultssupporting

confidence: 79%

Section: Introductionmentioning

confidence: 99%

Computer simulation study of the nematic–vapour interface in the Gay–Berne model

Rull

Romero-Enrique

2017

Molecular Physics

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“…4 Molecular simulation techniques are also routinely used to examine inhomogeneous systems. It is relatively straightforward to simulate the interfacial profile between two coexisting fluids 1 or a fluid in contact with a solid surface, 5 and complex systems including surfactant solutions, 6 biological membranes, 7,8 and nematic liquid-crystalline films, [9][10][11][12][13] and coexisting liquid-crystalline phases which possess orientational and translational order 14 have now been simulated.…”

Section: Introductionmentioning

confidence: 99%

Test-area simulation method for the direct determination of the interfacial tension of systems with continuous or discontinuous potentials

Gloor

Jackson

Blas

et al. 2005

The Journal of Chemical Physics

320

367

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A novel test-area ͑TA͒ technique for the direct simulation of the interfacial tension of systems interacting through arbitrary intermolecular potentials is presented in this paper. The most commonly used method invokes the mechanical relation for the interfacial tension in terms of the tangential and normal components of the pressure tensor relative to the interface ͑the relation of Kirkwood and Buff ͓J. Chem. Phys. 17, 338 ͑1949͔͒͒. For particles interacting through discontinuous intermolecular potentials ͑e.g., hard-core fluids͒ this involves the determination of ␦ functions which are impractical to evaluate, particularly in the case of nonspherical molecules. By contrast we employ a thermodynamic route to determine the surface tension from a free-energy perturbation due to a test change in the surface area. There are important distinctions between our test-area approach and the computation of a free-energy difference of two ͑or more͒ systems with different interfacial areas ͑the method of Bennett ͓J. Comput. Phys. 22, 245 ͑1976͔͒͒, which can also be used to determine the surface tension. In order to demonstrate the adequacy of the method, the surface tension computed from test-area Monte Carlo ͑TAMC͒ simulations are compared with the data obtained with other techniques ͑e.g., mechanical and free-energy differences͒ for the vapor-liquid interface of Lennard-Jones and square-well fluids; the latter corresponds to a discontinuous potential which is difficult to treat with standard methods. Our thermodynamic test-area approach offers advantages over existing techniques of computational efficiency, ease of implementation, and generality. The TA method can easily be implemented within either Monte Carlo ͑TAMC͒ or molecular-dynamics ͑TAMD͒ algorithms for different types of interfaces ͑vapor-liquid, liquid-liquid, fluid-solid, etc.͒ of pure systems and mixtures consisting of complex polyatomic molecules.

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“…4 Molecular dynamics simulation techniques are also routinely used to examine inhomogeneous systems. It is relatively straight forward to simulate the interfacial profile between two coexisting fluid 1 or a fluid in contact with a solid surface, 5 and complex systems including surfactant solutions, 6 biological membranes, 7,8 and nematic liquid-crystalline films, [9][10][11][12][13] and coexisting liquid-crystalline films phases which possess orientational and translational order 14 have now been simulated.…”

Section: Introductionmentioning

confidence: 99%

Vapor-liquid Interface of Argon by Using a Test-area Simulation Method

Lee¹

2012

Bulletin of the Korean Chemical Society

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A test-area molecular dynamics simulation method for the vapor-liquid interface of argon through a LennardJones intermolecular potential is presented in this paper as a primary study of interfacial systems. We found that the calculated density profile along the z-direction normal to the interface is not changed with time after equilibration and that the values of surface tension computed from this test-area method are fully consistent with the experimental data. We compared the thermodynamic properties of vapor argon, liquid argon, and argon in the vapor-liquid interface. Comparisons are made with kinetic and potential energies, diffusion coefficient, and viscosity.

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Computer simulation of an unconfined liquid crystal film

Cited by 33 publications

References 44 publications

Computer simulation study of the nematic–vapour interface in the Gay–Berne model

Computer simulation study of the nematic–vapour interface in the Gay–Berne model

Test-area simulation method for the direct determination of the interfacial tension of systems with continuous or discontinuous potentials

Vapor-liquid Interface of Argon by Using a Test-area Simulation Method

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