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在硬的系统中,splay引起的顺序
Piotr Kubala1, Michał Cieśla1, Lech Longa1
1Institute of Theoretical Physics, Jagiellonian University in Kraków, Łojasiewicza 11, 30-348 Kraków, Poland.
Physical review. E
|December 20, 2023
概括
圆形分子可以通过驱动的自我组织来稳定方向秩序. 模拟显示了新的极地蓝色结晶相,在高包装分数下具有扩散调制.
科学领域:
- 软物质物理学 软物质物理学
- 材料科学 材料科学 材料科学
- 计算化学计算化学
背景情况:
- 了解分子形状在自我组织中的作用是设计新材料的关键.
- 已知像RM734这样的曲分子能够稳定液晶相.
- 通过被排除的体积相互作用进行由率驱动的排序是一个基本概念.
研究的目的:
- 研究圆形分子在稳定定定向秩序中的作用.
- 探索由驱动的自我组织,仅基于排除的体积相互作用.
- 模拟和模拟硬的系统,缩的分子来预测新出现的阶段.
主要方法:
- 使用了硬粒子,恒压的蒙特卡洛模拟.
- 模拟分子为六个直线接触球体,直径线性递减.
- 分析了分子排序,使用了阴性,性,六性顺序参数,辐射分布和极化相关函数.
主要成果:
- 在包装分数 (η) > 0.5 时,喷射诱导的变形导致异常的远程定向顺序和晶体相.
- 对于 η < 0.5 时,只观察到短距离的顺序,稳定同otropic, nematic 和 smectic-A 阶段.
- 对于 η > 0.5,出现了三种新的挫败的晶体极蓝相 (抗铁电裂变晶体,抗铁电双裂变晶体,铁电双裂变晶体).
结论:
- 圆的分子形状显著影响自我组织和新兴阶段.
- 排除的体积相互作用单独可以驱动复杂的定向顺序和挫败的晶体相.
- 用密度函数理论进行进一步的理论研究是必要的.
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