Virial-potential energy correlation and its relation to the density scaling for quasi-real model systems

Abstract

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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• The origin of the density scaling exponent for polyatomic molecules and the estimation of its value from the liquid structure
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• Scaling Properties of Liquid Dynamics Predicted from a Single Configuration: Pseudoisomorphs for Harmonic-Bonded Molecules