硬楔形粒子系统中的弯曲诱导有序
Splay-induced order in systems of hard wedges
AI总结：
本研究通过硬粒子蒙特卡洛模拟发现，楔形硬粒子在高堆积密度下因弯曲形变产生多种受挫极性晶体相，揭示了熵驱动的有序行为。
摘要：
我们使用硬粒子蒙特卡洛模拟研究了由楔形单分散分子组成的平衡系统。每个模型分子由六个共线切球组成，其直径线性递减。因此，形状由单一参数$d$明确描述：球体最小直径与最大直径之比。系统的相作为$d$和堆积密度$η$的函数进行分析。由于相互作用纯粹是排除体积类型，出现的相仅由构型熵控制。对于$η<0.5$，除了各向同性液体外，我们观察到标准的向列相和近晶A液晶相。然而，对于$η>0.5$，除了普通的非极性六方晶体外，出现了三种具有弯曲调制的新的受挫极性晶体相：反铁电弯曲晶体（$\ ext{Cr}_\ ext{S}\ ext{P}_\ ext{A}$）、反铁电双弯曲晶体（$\ ext{Cr}_\ ext{DS}\ ext{P}_\ ext{A}$）和铁电双弯曲晶体（$\ ext{Cr}_\ ext{DS}\ ext{P}_\ ext{F}$）。所有构型均通过向列、近晶和六方序参数以及径向分布函数和极化相关函数进行了研究。
英文摘要：
We studied equilibrium systems composed of wedge-shaped monodisperse molecules using hard-particle Monte Carlo simulations. Each model molecule was made up of six colinear tangent spheres with linearly decreasing diameters. Thus, the shape was unequivocally described by a single parameter $d$: the ratio of the smallest and largest diameters of the spheres. The phases of the systems were analyzed as a function of $d$ and packing density $η$. As interactions were purely of the excluded volume type, the emergent phases were governed solely by the configurational entropy. For $η< 0.5$, in addition to the isotropic liquid, we observed standard nematic and smectic A liquid crystalline phases. However, for $η> 0.5$, apart from the ordinary non-polar hexagonal crystal, three new frustrated polar crystalline phases with splay modulation appeared: antiferroelectric splay crystal ($\text{Cr}_\text{S}\text{P}_\text{A}$), antiferroelectric double splay crystal ($\text{Cr}_\text{DS}\text{P}_\text{A}$) and ferroelectric double splay crystal ($\text{Cr}_\text{DS}\text{P}_\text{F}$). All configurations were studied in terms of nematic, smectic, and hexatic order parameters, as well as the radial distribution function and the polarization correlation function.
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