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Coarse grained models for flexible liquid crystals: Parameterization of the bond fluctuation model

机译:柔性液晶的粗粒度模型:键波动模型的参数化

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摘要

We extend the bond fluctuation model, originally devised to investigate polymer systems, to contain anisotropic interactions suitable for the simulation of large flexible molecules such as liquid crystalline polymers and dendrimers. This extended model coarse grains the interaction between the flexible chains at a similar level of detail to the mesogenic units. Suitable interaction parameters are obtained by performing trial simulations on a low molar mass liquid crystalline system. The phase diagram of this system is determined as a function of the molecular stiffness. The nematic to isotropic transition temperature is found to increase with increasing stiffness.
机译:我们扩展了最初设计用于研究聚合物系统的键涨落模型,以包含适合模拟大型柔性分子(例如液晶聚合物和树枝状聚合物)的各向异性相互作用。这种扩展的模型以与介晶单元相似的详细程度粗化了柔性链之间的相互作用。通过在低摩尔质量液晶系统上进行试验模拟,可以获得合适的相互作用参数。确定该系统的相图作为分子刚度的函数。发现向列向各向同性转变温度随刚度的增加而增加。

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