拟实模型系统的维里- potential energy关联及其与密度标度的关系
Virial-potential energy correlation and its relation to the density scaling for quasi-real model systems
摘要：
在这封信中，我们研究的维里和势能的准实模型系统的相关性。这种相关性构成了通常使用简单液体检验的液相图中的同晶理论的框架。有趣的是，我们的研究结果表明，对于结构各向异性和柔性键的系统，总病毒和总势能的瞬时值是完全不相关的。这是由于分子内相互作用的存在，因为分子间相互作用对维里和势能的贡献仍然表现出很强的线性依赖性。有趣的是，与简单液体的结果相反，所提到的线性相关性的斜率与密度标度指数的值不同。然而，我们的研究结果表明，对于准真实材料，维里和势能（由分子间相互作用产生）之间的依赖性的斜率强烈依赖于考虑的分子间距离的范围。因此，可以获得所讨论的关系的斜率的值，其使得能够进行令人满意的密度缩放。此外，我们表明，上述关键范围内的分子间的距离不依赖于系统的结构以及热力学条件。
英文摘要：
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.
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