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Revisiting the Phonon Theory of Liquid Heat Capacity: Low-frequency Shear Modes and Intramolecular Vibrations by Liu, Yu; Baggioli, Matteo is a scholarly article available to read on EtoBox.

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Modeling the heat capacity of liquids present fundamental difficulties due to the strong intermolecular particle interactions and large diffusive-like displacements. Based on the experimental evidence that the microscopic dynamics of liquids closely resemble those of solids, a phonon theory of liquid thermodynamics has been developed. Despite its success, the phonon theory of liquids relies on the questionable assumption that low-frequency shear excitations are propagating in nature and follow a Debye density of states. Furthermore, the same framework does not capture the contribution of intramolecular vibrations, which play a significant role in molecular liquids. In this work, we revisit the phonon theory of liquid heat capacity, introducing alternative approaches to model low-frequency shear modes. In particular, we consider the recently proposed idea of treating such modes as pure kinetic and we propose a novel approach based on identifying those low-frequency excitations as overdamped liquid-like modes with linear in frequency density of states. Moreover, we complete the theory by incorporating the effects of intramolecular vibrations. By comparing the theoretical predictions

Author

Liu, Yu; Baggioli, Matteo

Published

2025

Language

EN