Size and chain length effects on structural behaviors of biphenylcyclohexane-based liquid crystal nanoclusters by a coarse-grained model

Liao, Ming-Liang; Ju, Shin‐Pon; Chang, Chun-Yi; Huang, Wei-Lin

doi:10.1007/s00894-011-1254-6

Cited by 2 publications

(2 citation statements)

References 32 publications

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“…Their results reveal that the molecules can permeate from one sematic layer to the next by two different mechanisms, with and without significant reorientation. In our previous research, 23 we have examined the size and chain length effects on structural behavior of a biphenylcyclohexane-based liquid crystal (BCH5H) and carried out the configurational-bias Monte Carlo (CBMC) simulation by the link-vector method. According to the papers reviewed above, it can be seen that the main advantage of CG method is to predict the equilibrium arrangement of macromolecule system by the CG beads, which correspond to a certain groups of atoms.…”

Section: ■ Introductionmentioning

confidence: 99%

Prediction of Optical and Dielectric Properties of 4-Cyano-4-pentylbiphenyl Liquid Crystals by Molecular Dynamics Simulation, Coarse-Grained Dynamics Simulation, and Density Functional Theory Calculation

Huang

Lin

et al. 2016

J. Phys. Chem. C

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The Maier−Meier theory and Vuks theory were used to obtain the dielectric anisotropy and birefringence of the 4-cyano-4-pentylbiphenyl (5CB) liquid crystal system for a benchmark. The molecular dynamics (MD) simulation, coarsegrained molecular dynamics (CGMD) simulation, and the density functional theory (DFT) calculation were used to get the required parameters of the Maier−Meier theory and Vuks theory. The molecular density obtained by the MD simulation is about 1.05 g/cm 3 , which is very close to the available experimental value of 1.008 g/cm 3 . In the CGMD simulation, the order parameter is about 0.44 for the 5CB conformation at the temperature that the transformation from the nematic to disorder arrangement occurs. The polarizability (α), polarizability anisotropy (Δα), and dipole moment (μ) of a 5CB molecule were obtained by the DFT calculation with the functional of B3LYP/6-31+G(2d,p). With these parameters, the birefringence of 5CB by the Vuks theory is very close to the experimental value with the error under 1%, but the dielectric constant and dielectric anisotropy by the Maier−Meier theory display the considerable errors higher than the corresponding experimental data by 218% and 260%, respectively. With the further concern about the Kirkwood's correlation factor for the effective dipole moment, the dielectric constant and dielectric anisotropy errors decrease from 218% to 12% and from 260% to 2%, respectively. From these results, it shows the dielectric anisotropy and the birefringence of a liquid crystal system can be accurately predicted by the Maier−Meier theory and Vuks theory with the parameters from the MD, CGMD, and DFT calculation as well as considering the effective dipole moment.

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Section: ■ Introductionmentioning

confidence: 99%

Prediction of Optical and Dielectric Properties of 4-Cyano-4-pentylbiphenyl Liquid Crystals by Molecular Dynamics Simulation, Coarse-Grained Dynamics Simulation, and Density Functional Theory Calculation

Huang

Lin

et al. 2016

J. Phys. Chem. C

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“…9 To better address long-range interactions that mainly govern formation of mesophases, 11 coarse-grained methods have been identified to be mostly appropriate. Recent achievements at this level of simulation are for example the study of the formation of membrane possessing a nematic order, 12 LC nanoclusters, 13 or the depiction of nematic−isotropic liquid-phase transition. 14 However, such an approach is not suited for revealing small molecular changes that account for differences in the LC polymorphism.…”

Section: ■ Introductionmentioning

confidence: 99%

New Insights into the Thermal Stability of the Smectic C Phase

et al. 2014

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Subtle differences in the molecular structure of mesogens can lead to very different experimental polymorphisms. The smectic C (SmC) phase can actually be exhibited by one isomer and not the other, or the range of temperature can be completely different. Unveiling the deep connection between atomic structure and the very existence of the SmC phase will lead to the design of new performing liquid crystalline materials for ferroelectric or nonlinear optical applications. Our approach is based on running molecular dynamics simulation from an initial SmC arrangement of molecules. When the temperature is increased, the molecules automatically adjust in a more favorable organization. Such modification in the imposed initial self-assembly is governed by values of the nonbonded energies. Thanks to the combined use of simulation and experimental phase diagrams, we have unveiled part of the deep connection between atomic structure and the very existence of the SmC phase. The actual display of the SmC mesophase stems from a subtle balance between short-range interactions, which reveal arrangement of molecules within a smectic layer, and long-range interactions, which disclose organization of layers.

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Size and chain length effects on structural behaviors of biphenylcyclohexane-based liquid crystal nanoclusters by a coarse-grained model

Cited by 2 publications

References 32 publications

Prediction of Optical and Dielectric Properties of 4-Cyano-4-pentylbiphenyl Liquid Crystals by Molecular Dynamics Simulation, Coarse-Grained Dynamics Simulation, and Density Functional Theory Calculation

Prediction of Optical and Dielectric Properties of 4-Cyano-4-pentylbiphenyl Liquid Crystals by Molecular Dynamics Simulation, Coarse-Grained Dynamics Simulation, and Density Functional Theory Calculation

New Insights into the Thermal Stability of the Smectic C Phase

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