On the molecular origins of the ferroelectric splay nematic phase.
On the molecular origins of the ferroelectric splay nematic phase.
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DOI：
10.1038/s41467-021-25231-0
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发表时间：
2021-08-16
影响因子：
16.6
通讯作者：
Mertelj A
中科院分区：
文献类型：
--
作者：
Mandle RJ;Sebastián N;Martinez-Perdiguero J;Mertelj A
向列式液晶已经被发现了一个多世纪，但直到60 - 70年代，随着室温向列法的发展，它们才得到广泛的应用。极性向列相早已被预测，但直到最近才在实验中实现。在室温下合成具有向列极性有序的材料当然是具有挑战性的，并且需要对其形成机制有深入的了解，这是目前缺乏的。在这里，我们比较了两种化学结构相似的材料，并证明了分子结构的细微变化可以使分子在呈现极性顺序时更密集地堆积，这表明排除体积的减少是极性向列相的起源。此外，我们提出分子动力学模拟是分子设计的有力工具，可以预测、识别和设计显示极性向列相及其前体向列相的材料。极序向列型液晶具有广阔的应用前景，但其合理设计是一个难点。Mandle等人在实验和模拟的指导下，概述了一套物质新阶段的设计原则，表明极性顺序是由空间相互作用驱动的。
Nematic liquid crystals have been known for more than a century, but it was not until the 60s–70s that, with the development of room temperature nematics, they became widely used in applications. Polar nematic phases have been long-time predicted, but have only been experimentally realized recently. Synthesis of materials with nematic polar ordering at room temperature is certainly challenging and requires a deep understanding of its formation mechanisms, presently lacking. Here, we compare two materials of similar chemical structure and demonstrate that just a subtle change in the molecular structure enables denser packing of the molecules when they exhibit polar order, which shows that reduction of excluded volume is in the origin of the polar nematic phase. Additionally, we propose that molecular dynamics simulations are potent tools for molecular design in order to predict, identify and design materials showing the polar nematic phase and its precursor nematic phases. Nematic liquid crystals with polar order bear great potential for many applications but their rational design is difficult. Mandle et al. outline a set of design principles for this new phase of matter, guided by experiments and simulation, showing polar order to be driven by steric interactions.
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