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首页> 外文期刊>Chemistry: A European journal >Dyes in Liquid Crystals: Experimental and Computational Studies of a Guest-Host System Based on a Combined DFT and MD Approach
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Dyes in Liquid Crystals: Experimental and Computational Studies of a Guest-Host System Based on a Combined DFT and MD Approach

机译：液晶中的染料：基于DFT和MD组合方法的来宾-宿主系统的实验和计算研究

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摘要

Practical applications of guest-host liquid crystal systems are critically dependent on the alignment of the guest species within the liquid crystal host. UV/Vis absorption spectroscopy shows that the 1,5-dihydroxy-2,6-bis-(4-propylphenyl)-9,10-anthraquinone dye aligns within the E7 nematic host, giving an experimental dichroic ratio of 9.40 and dye order parameter of 0.74. This alignment was modelled by using a combination of density functional theory (DFT) and molecular dynamics (MD) computational approaches that do not require the input of experimental data. Time-dependent DFT calculations show that the electronic transition dipole moment is highly aligned with the long molecular axis of the dye. Fully atomistic MD simulations show that the long axis of the dye is less highly aligned within the E7 host, indicating that this contribution limits the overall dye alignment and, thereby, the potential practical applications of this particular system. Importantly, this study demonstrates an experimental and combined DFT and MD computational approach that may be applied generally to guest-host systems, providing a potential route to their rational design.
机译：客体-宿主液晶系统的实际应用关键取决于液晶主体内客体种类的排列。 UV / Vis吸收光谱表明，1,5-二羟基-2,6-双-（4-丙基苯基）-9,10-蒽醌染料在E7向列主体内排列，实验分色比为9.40，且染料有序参数为0.74。通过使用不需要输入实验数据的密度泛函理论（DFT）和分子动力学（MD）计算方法的组合来对这种比对进行建模。与时间有关的DFT计算表明，电子跃迁偶极矩与染料的长分子轴高度对齐。完全原子的MD模拟表明，染料的长轴在E7主体内的排列不太紧密，表明这种贡献限制了整个染料的排列，从而限制了该特定系统的潜在实际应用。重要的是，本研究演示了一种实验性的DFT和MD组合计算方法，该方法可以普遍应用于来宾-主机系统，为它们的合理设计提供一条潜在途径。

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