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Molecular dynamics simulation of azobenzene liquid crystalline polymers

机译：偶氮苯液晶聚合物的分子动力学模拟

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This paper presents a computational conformational study undertaken to explain the liquid crystalline behaviour of some polyethers with high transition temperature values. The study is based on a very significant number of polymers and copolymers (over 1400) that were simulated to investigate the correlation between the chain geometry, flexibility, inter-chain interactions and orientational properties over liquid crystalline behaviour. Some of the simulated polymers were synthesised from 3,3-bis(chloromethyl)oxetane and various bisphenols with linear or bent geometry, such as 4,4'-dihydroxyazobenzene, 4,4'-dihydroxydiphenyl, bisphenol-A, 4,4'-dihydroxybenzophenone and 4,4'-dihydroxydiphenylsulfone. These polymers are of great interest as they allow chemical modifications due to the reactivity of the oxetane ring. For certain structures the molecular simulation evidenced difficult conformational changes associated with the distribution of the structural units in the chain. The phase transfer catalysis technique used for the polymer synthesis can generate different transfer ratios (from aqueous to the organic phase) for each bisphenol, with direct implications to the chain conformation. Therefore, the reaction conditions of the phase transfer catalyst can strongly influence chain conformation and the physical properties. [References: 43]
机译：本文提出了一种计算构象研究，以解释某些具有高转变温度值的聚醚的液晶行为。该研究基于大量的聚合物和共聚物（超过1400种），这些聚合物和共聚物经过模拟，以研究液晶几何行为中链的几何形状，柔性，链间相互作用和取向特性之间的相关性。一些模拟聚合物是由3,3-双（氯甲基）氧杂环丁烷和各种具有线性或弯曲几何形状的双酚合成的，例如4,4'-二羟基偶氮苯，4,4'-二羟基二苯基，双酚-A，4,4' -二羟基二苯甲酮和4,4'-二羟基二苯砜。这些聚合物由于氧杂环丁烷环的反应性而允许化学修饰，因此引起了极大的兴趣。对于某些结构，分子模拟表明与链中结构单元的分布相关的困难构象变化。用于聚合物合成的相转移催化技术可以为每种双酚产生不同的转移比率（从水相到有机相），直接影响链的构象。因此，相转移催化剂的反应条件可强烈影响链构象和物理性质。 [参考：43]

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