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首页> 外文期刊>The Journal of Chemical Physics >Flow alignment phenomena in liquid crystals studied by molecular dynamics simulation
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Flow alignment phenomena in liquid crystals studied by molecular dynamics simulation

机译：通过分子动力学模拟研究液晶中的流取向现象

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The flow alignment of a nematic liquid crystal has been studied as a function of temperature,beginning at high temperature in the nematic phase and down to the nematic-smectic A phase transition. The alignment angle is obtained by estimating the twist viscosities by nonequilibrium molecular dynamics (NEMD)methods. These estimates are cross-checked by evaluating the corresponding equilibrium fluctuation relations. As a further comparison, shear flow simulations are carried out by application of the SLLOD equations of motion (so named because of their close relationship to the Doll’s equation of motion, which can be derived from the Doll’s tensor Hamiltonian), whereby the alignment angle is obtained directly. All these methods give consistent results for the alignment angle. At low temperatures near the nematic-smectic A transition the system becomes flow unstable. In this region the alignment angle has been calculated as a function of time.
机译：已经研究了向列型液晶的流向排列随温度的变化，从高温向列相开始，一直到向列-近晶A相转变。通过用非平衡分子动力学（NEMD）方法估计扭曲粘度来获得取向角。通过评估相应的平衡涨落关系，对这些估计进行交叉检查。作为进一步的比较，通过应用SLLOD运动方程（由于其与Doll运动方程密切相关而得名，可以从Doll的张量哈密顿量得出）来进行剪切流模拟，其对准角为直接获得。所有这些方法都可以得出一致的对准角结果。在向列-近原子A转变附近的低温下，系统变得流动不稳定。在该区域中已经根据时间计算出对准角。

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