Constant-pressure molecular-dynamics simulations of the crystal-smectic transition in systems of soft parallel spherocylinders

Aoki, Keiko M.; Yonezawa, Fumiko

doi:10.1103/physreva.46.6541

Cited by 76 publications

(50 citation statements)

References 13 publications

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“…Here, the estimation of aspect ratio is very rough, and only used to make a simple comparison with the value in Section 2. Specifically, our results validate the investigations performed by Aoki and co-workers [51,52], and demonstrate that shorter soft rodlike particles with the aspect ratio / 2 ≈ L D can form a stable smectic-B phase.…”

Section: Influence Of μ Andν On the Phase Behaviorsupporting

confidence: 91%

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A single-site anisotropic soft-core model for the study of phase behavior of soft rodlike particles

Liu

et al. 2011

Sci. China Chem.

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A novel mesoscopic simulation model is proposed to study the liquid crystal phase behavior of the anisotropic rodlike particles with a soft repulsive interaction, which possesses a modified anisotropic conservative force type used in dissipative particle dynamics. The influences of the repulsion strength and the particle shape on the phase behavior of soft rodlike particles are examined. In the simulations, we observe the formation of the nematic phase and smectic-A phase from the initially isotropic phase. Moreover, we find that shorter soft rodlike particles with anisotropic repulsive interactions can form a stable smectic-B phase. Our results demonstrate that the soft anisotropic purely-repulsive potential between the rodlike particles can reflect the interaction nature between soft rodlike particles in a simple way and is sufficient to produce a range of ordered LC-like mesophases.computer simulation, soft rodlike particle, phase behavior, LC-like mesophase

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Section: Influence Of μ Andν On the Phase Behaviorsupporting

confidence: 91%

“…Moreover, by the proper choice of the parameters μ and v, the shorter soft rodlike particles can form a stable smectic-B phase in good agreement with refs. [51,52]. Therefore, a proper choice of the "hardness" and shape of soft rodlike particles is very important to observe different ordered phases in the simulations.…”

Section: Discussionmentioning

confidence: 99%

A single-site anisotropic soft-core model for the study of phase behavior of soft rodlike particles

Liu

et al. 2011

Sci. China Chem.

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“…For systems of soft parallel spherocylinders, however, simulations give evidence of a crystal-to-SmB transition that involves a significant volume change at the transition. 38,39 For the GB system we could not detect any density or enthalpy discontinuity on the equation of state. Although this transition is expected to be first order on the basis of symmetry arguments, 20,21 it could be very weak for GB systems and therefore difficult to observe.…”

Section: Seriesmentioning

confidence: 97%

The global phase diagram of the Gay–Berne model

Miguel

Vega

2002

The Journal of Chemical Physics

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The phase diagram of the Gay-Berne model with anisotropy parameters ϭ3, Јϭ5 has been evaluated by means of computer simulations. For a number of temperatures, NPT simulations were performed for the solid phase leading to the determination of the free energy of the solid at a reference density. Using the equation of state and free energies of the isotropic and nematic phases available in the existing literature the fluid-solid equilibrium was calculated for the temperatures selected. Taking these fluid-solid equilibrium results as the starting points, the fluid-solid equilibrium curve was determined for a wide range of temperatures using Gibbs-Duhem integration. At high temperatures the sequence of phases encountered on compression is isotropic to nematic, and then nematic to solid. For reduced temperatures below Tϭ0.85 the sequence is from the isotropic phase directly to the solid state. In view of this we locate the isotropic-nematic-solid triple point at T INS ϭ0.85. The present results suggest that the high-density phase designated smectic B in previous simulations of the model is in fact a molecular solid and not a smectic liquid crystal. It seems that no thermodynamically stable smectic phase appears for the Gay-Berne model with the choice of parameters used in this work. We locate the vapor-isotropic liquid-solid triple point at a temperature T VIS ϭ0.445. Considering that the critical temperatures is T c ϭ0.473, the Gay-Berne model used in this work presents vapor-liquid separation over a rather narrow range of temperatures. It is suggested that the strong lateral attractive interactions present in the Gay-Berne model stabilizes the layers found in the solid phase. The large stability of the solid phase, particularly at low temperatures, would explain the unexpectedly small liquid range observed in the vapor-liquid region.

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“…Molecular dynamics studies in 1992 showed that in the Sm LC phase, there is molecular diffusion not only in the direction parallel to the Sm layers but also slightly in the direction perpendicular to the layers [11]. In addition, the pair-distribution function g z in the direction perpendicular to the Sm layers showed that the probability to find a molecule in between the layers is negligibly small compared with that inside the layers, suggesting that the time that the molecules exist between two layers is much shorter compared with that inside the layers.…”

Section: One-dimensional Hopping In Liquid Crystal Phasementioning

confidence: 99%

One-, Two-, and Three-Dimensional Hopping Dynamics

et al. 2013

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Hopping dynamics in glass has been known for quite a long time. In contrast, hopping dynamics in smectic-A (SmA) and hexatic smectic-B (HexB) liquid crystals (LC) has been observed only recently. The hopping in SmA phase occurs among the smectic layers (one-dimensionally), while hopping in HexB phase occurs inside the layers (two-dimensionally). The hopping dynamics in SmA and HexB liquid crystal phases is investigated by parallel soft-core spherocylinders, while three-dimensional hopping dynamics in inherent glassy states is investigated by systems of Weeks-Chandler-Andersen (WCA) spheres. The temperature dependence of diffusion coefficients of hopping in SmA phase can be described by the Arrhenius equation characteristic of activation process. In HexB LC phase, the diffusion coefficients saturate at higher temperatures. In a system of WCA spheres, the values and temperature dependence of diffusion coefficients depend on the observed states.

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Constant-pressure molecular-dynamics simulations of the crystal-smectic transition in systems of soft parallel spherocylinders

Cited by 76 publications

References 13 publications

A single-site anisotropic soft-core model for the study of phase behavior of soft rodlike particles

A single-site anisotropic soft-core model for the study of phase behavior of soft rodlike particles

The global phase diagram of the Gay–Berne model

One-, Two-, and Three-Dimensional Hopping Dynamics

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