AI Article Synopsis
- The study uses molecular dynamics simulations to analyze how a liquid crystal (8CB) transitions from an isotropic phase to a nematic phase, and eventually to smectic layers as it cools.
- Results include various measurements such as orientational, positional, and mixed order parameters, along with the layer spacing and diffusion properties of the molecules, all evaluated across different temperatures.
- The findings are compared to experimental data, supporting the accuracy of the model used and enhancing understanding of the molecular arrangement in 8CB, which is significant in liquid crystal research.
Article Abstract
We report the results of atomistic molecular dynamics simulations of 4-n-octyl-4' cyanobiphenyl (8CB) on samples of 750 and 3000 molecules showing the spontaneous formation of the nematic phase and then of smectic layers by gradually cooling down from the isotropic phase. Orientational, positional, and mixed order parameters, layer spacing, translational diffusion tensor components and their temperature dependence are reported. A detailed comparison with available experimental data validates the model and force field employed and clarifies the molecular organization of this important liquid crystal often used as reference smectic material.
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| http://dx.doi.org/10.1063/1.4804270 | DOI Listing |
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