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arXiv · 2303.12546

The origin of the density scaling exponent for polyatomic molecules and the estimation of its value from the liquid structure

Filip Kaskosz·Kajetan Koperwas·Andrzej Grzybowski·Marian Paluch
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Abstract

In this article, we unravel the problem of interpreting the density scaling exponent for the polyatomic molecules representing the real van der Waals liquids. Our studies show that the density scaling exponent is a weighted average of the exponents of the repulsive terms of all interatomic interactions occurring between molecules, wherein the potential energy of a given interaction represents its weight. It implies that potential energy is a key quantity required to calculate the density scaling exponent value for real molecules. Finally, we use the well-known method for potential energy estimation and show that the density scaling exponent could be successfully predicted from the liquid structure for fair representatives of the real systems.

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Filip Kaskosz, Kajetan Koperwas, Andrzej Grzybowski, Marian Paluch. 2023-03-22. The origin of the density scaling exponent for polyatomic molecules and the estimation of its value from the liquid structure. https://doi.org/10.1063/5.0141975

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