Computer simulation studies of anisotropic systems. XXVI. Liquid crystal dimers: A generic model
Computer simulation studies of anisotropic systems. XXVI. Liquid crystal dimers: A generic model
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各向异性系统的计算机模拟研究。
DOI：
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发表时间：
1997
期刊：
影响因子：
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通讯作者：
S. Romano
中科院分区：
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作者：
G. R. Luckhurst;S. Romano
提出了一个通用的模型来理解液晶二聚体的不同寻常的性质，特别是它们在向列-各向同性转变中的行为。在该模型中，实际二聚体的许多构象态被两种构象态所取代，一种是允许相互转换的线性构象态，另一种是允许相互转换的弯曲构象态。利用分子场近似对模型的向列行为进行了探讨，发现模型的向列行为与实际二聚体的向列行为具有很好的定性一致性，从而为我们对二聚体的理解提供了有价值的帮助。为了了解分子场近似的使用对预测的影响程度，我们对通用模型进行了蒙特卡罗计算机模拟研究。为了便于模拟，粒子被限制在简单立方晶格的位置，各向异性相互作用被限制在最近的邻居，并具有−(e/4)P2（cos β）的形式，其中β是各向异性基团之间的夹角。另一个广告……
A generic model has been proposed with which to understand the unusual properties of liquid crystal dimers, in particular their behavior at the nematic–isotropic transition. In the model the many conformational states available to real dimers are replaced by just two, a linear and a bent conformer which are allowed to interconvert. The nematic behavior of the model has been explored with the aid of the molecular field approximation and found to be in good qualitative agreement with that of real dimers, thus providing a valuable aid to our understanding of them. To see to what extent the use of the molecular field approximation influences the predictions we have undertaken a Monte Carlo computer simulation study of the generic model. To facilitate the simulations the particles have been confined to the sites of a simple cubic lattice with the anisotropic interactions being restricted to nearest neighbors and having the form −(e/4)P2(cos β), where β is the angle between the anisometric groups. The other adv...