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Conformation Analysis of Ferroelectric Liquid Crystals

铁电液晶的构象分析

基本信息

批准号：
05640647
负责人：
TORIUMI Hirokazu
金额：
$ 1.54万
依托单位：
The University of Tokyo
依托单位国家：
日本
项目类别：
Grant-in-Aid for General Scientific Research (C)
财政年份：
1993
资助国家：
日本
起止时间：
1993 至 1994
项目状态：
已结题

来源：
https://kaken.nii.ac.jp/en/grant/KAKENHI-PROJECT-05640647/
关键词：
Ferroelectric Liquid Crystals Conformation Orientational Property Molecular Mechanics Molecular Dynamics Monte Carlo Simulation Beads Model Gay-Berne Model NMR 時間分解FT-IR

项目摘要

In this study, we have carried out experimental and theoretical conformational analyzes of ferroelectric liquid crystals (FLC) in order to understand the origin of ferroelectricity and the structure-property relationship in this novel class of liquid crystalline molecules.1. we have synthesized a FLC sample with selectively deuterated chiral alkyl chain and performed deuterium NMR study. The results are analyzed by molecular orbital (MO) calculations to give the average chiral-chain conformation in liquid crystalline phases.2. Molecular orbital (MO) calculation and molecular dynamics (MD) simulation have been carried out for an antiferroelectric liquid crystalline molecule MHPOBC to understand its conformational property and the origin of bent structure formation in crystalline phase. This analysis concludes that 1) the essential conformational feature of the chiral chain of MHPOBC is determined by intramolecular interactions, 2) MHPOBC can adopt two major conformations, i.e., linear and bent conformations, and 3) the bent conformation is selected in the crystalline phase as a consequence of intermolecular steric interactions.3. We also carried out a series of Monte Carlo (MC) simulations of model liquid-crystalline molecules (including beads and Gay-Berne model molecules). These studies have provided us with a straightforward insight into the molecular mechanism of the spontaneous formation of liquid crystalline order.

在本研究中，我们对铁电液晶(FLC)进行了实验和理论构象分析，以了解这类新型液晶分子中铁电性的起源和结构与性质的关系。我们合成了一种具有选择性氢化手性烷基链的FLC样品，并对其进行了氢核磁共振研究。通过分子轨道计算对结果进行了分析，得到了液晶相的平均手性链构象。对反铁电液晶分子MHPOBC进行了分子轨道(MO)计算和分子动力学(MD)模拟，以了解其构象性质和晶相弯曲结构的形成原因。分析认为：1)MHPOBC手性链的基本构象特征是由分子内相互作用决定的；2)MHPOBC可以采用两种主要构象，即直线构象和弯曲构象；3)由于分子间空间相互作用，弯曲构象被选择在晶相中。我们还对模型液晶分子(包括珠子和Gay-Berne模型分子)进行了一系列的蒙特卡罗(MC)模拟。这些研究使我们对自发形成液晶有序的分子机制有了一个直观的认识。