Toward In Silico Design of Highly Tunable Liquid Crystal Elastomers
Toward In Silico Design of Highly Tunable Liquid Crystal Elastomers
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高度可调谐液晶弹性体的硅化设计
DOI：
10.1021/acs.macromol.2c00587
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发表时间：
2022-06-14
期刊：
影响因子：
5.5
通讯作者：
Gleeson, Helen F.
中科院分区：
文献类型：
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作者：
Jull, Ethan I. L.;Mandle, Richard J.;Gleeson, Helen F.
在这项工作中，一个双组分丙烯酸酯液晶弹性体，具有不同的组合物和模板相，在实验室中合成和平行使用原子分子动力学模拟研究。本研究中使用的单官能和双官能丙烯酸酯的各向异性性质使得在组成范围内具有较大的可调性，同时在最终弹性体中仍保留液晶性质。模拟的使用允许重要的评价和比较的物理性质，如玻璃化转变温度，各向同性相变温度，和序参数。的物理性质（玻璃化转变，热膨胀系数，各向同性转变，序参数，和机械性能）的依赖性建立作为化学组成的函数，表现出高度的可调谐性。有趣的是，模板相（均质或各向同性）也被证明会影响随后的弹性体性能，实验和模拟之间具有良好的一致性。在二氧化硅的聚合方法，再加上与实验系统的优秀比较，代表了一种新的方法，有针对性地设计具有特定物理性能的液晶弹性体。
In this work, a two-component acrylate liquid crystal elastomer, with varying composition and templating phase, is synthesized in the laboratory and investigated in parallel using atomistic molecular dynamics simulations. The anisotropic nature of both the mono- and bifunctional acrylates used in this study enables a large tunability in the compositional range while still retaining liquid crystalline properties in the final elastomer. The use of simulations allows important evaluation and comparison of physical properties such as glass transition temperature, nematic to isotropic phase transition temperature, and order parameter. The dependence of physical properties (glass transition, nematic to isotropic transition, order parameter, coefficient of thermal expansion, and mechanical properties) is established as a function of chemical composition, showing a high degree of tunability. Interestingly, the templating phase (nematic or isotropic) is also shown to impact the subsequent elastomer properties, with excellent agreement shown here between experiments and simulations. The in silica approach to polymerization, coupled with excellent comparison with the experimental system, represents a new methodology for the targeted design of liquid crystal elastomers with specific physical properties.