论文标题
病毒电位能量相关性及其与准真实模型系统的密度缩放的关系
Virial-potential energy correlation and its relation to the density scaling for quasi-real model systems
论文作者
论文摘要
在这封信中，我们检查了准真实模型系统的病毒和势能相关性。这种相关性构成了通常使用简单液体检查的液相图中的异构图理论的框架。有趣的是，我们的结果表明，对于以结构各向异性和柔性键为特征的系统，总病毒和总势能的瞬时值完全不相关。这是由于分子内相互作用的存在，因为分子间相互作用引起的病毒和势能的贡献仍然表现出很强的线性依赖性。有趣的是，与简单液体报告的结果相反，上述线性依赖性的斜率与密度缩放指数的值不同。但是，我们的发现表明，对于准真实的材料，病毒和势能之间的依赖性斜率（由分子间相互作用产生）在很大程度上取决于所考虑的分子间距离的范围。因此，可以获得讨论的关系的斜率值，从而可以获得令人满意的密度缩放。此外，我们表明上述至关重要的分子间距离范围不取决于系统的结构以及热力学条件。
In this letter, we examine the virial and the potential energy correlation for the quasi-real model system. This correlation constitutes the framework of the theory of the isomorph in the liquid phase diagram commonly examined using simple-liquids. Interestingly, our results show that for the systems characterized by structural anisotropy and flexible bonds, the instantaneous values of total viral and total potential energy are entirely uncorrelated. It is due to the presence of the intramolecular interactions because the contributions to the virial and potential energy resulting from the intermolecular interactions still exhibit strong linear dependence. Interestingly, in contrast to the results reported for simple-liquids, the slope of the mentioned linear dependence is different than the values of the density scaling exponent. However, our findings show that for the quasi-real materials, the slope of dependence between the virial and potential energy (resulting from the intermolecular interactions) strongly depends on the range of intermolecular distances that are taken into account. Consequently, the value of the slope of the discussed relationship, which enables satisfactory density scaling, can be obtained. Furthermore, we show that the above crucial range of intermolecular distances does not depend on the structure of the system as well as on the thermodynamic conditions.
