论文标题
同性恋模型中的隐藏比例不变性
Hidden scale invariance in the Gay-Berne model
论文作者
论文摘要
本文介绍了与calamitic(棒状)分子相对应的参数的同性恋伯恩液晶模型的数值研究。重点是在高于统一的温度下的各向同性和夜间阶段。在那里,我们发现病毒和电位能量热波动之间存在很强的相关性,反映了隐藏尺度的不变性对称性。这意味着存在异构的存在,它们是近似不变物理的热力学相图中的曲线。我们在各向同性阶段学习一个同构,在列中研究一个同构。在这两种情况下,动力学的良好不变性都通过数据来证明均方体位移,角速度,力,扭矩以及一阶和二阶Legendre legendRele to Legendreyledreatimial torigensationalitionalientational Arditational Arditational Arditational Arditational Arditational Arditational Arditational参数的数据。对于定向时间自动相关函数,在短时间内观察到与同构不变性的偏差,这反映了以下事实:惯性矩被认为是恒定的,因此在还原单位中不是同构不变的事实。从粒子的径向分布函数及其方向的数据中证明了结构同构不变性。为了进行比较,还沿着相似温度变化的等距模拟了所有量,在这种情况下未观察到不变性。我们得出的结论是,如Isomorph理论所预测的那样,在研究区域中,Calamitic同性恋模型的热力学相图本质上是一维的,这一事实有可能简化未来的理论和数值研究。
This paper presents a numerical study of the Gay-Berne liquid crystal model with parameters corresponding to calamitic (rod-shaped) molecules. The focus is on the isotropic and nematic phases at temperatures above unity. There we find strong correlations between the virial and potential-energy thermal fluctuations, reflecting the hidden-scale invariance symmetry. This implies the existence of isomorphs, which are curves in the thermodynamic phase diagram of approximately invariant physics. We study numerically one isomorph in the isotropic phase and one in the nematic phase. In both cases, good invariance of the dynamics is demonstrated via data for the reduced-unit time-autocorrelation functions of the mean-square displacement, angular velocity, force, torque, and first- and second-order Legendre polynomial orientational order parameters. Deviations from isomorph invariance are observed at short times for the orientational time-autocorrelation functions, which reflects the fact that the moment of inertia is assumed to be constant and thus not isomorph invariant in reduced units. Structural isomorph invariance is demonstrated from data for the radial distribution functions of the particles and their orientations. For comparison, all quantities were also simulated along an isochore of similar temperature variation in which case invariance is not observed. We conclude that the thermodynamic phase diagram of the calamitic Gay-Berne model is essentially one-dimensional in the studied regions as predicted by isomorph theory, a fact that potentially allows for simplifications of future theories and numerical studies.