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Understanding thermodynamics in liquids at the atomic level is challengingbecause of strong atomic interactions and lack of symmetry. Recent priortheoretical works have focused on describing heat capacity of liquids in termsof phonon-like excitations but often rely on fitting parameters and ad hocassumptions. In this work, we perform microscopic analysis on instantaneousnormal modes and velocity autocorrelations on molecular dynamics simulations ofsingle element systems over wide ranges of temperature (up to $10^8$ K) andpressure (up to 1 TPa). Our results demonstrate that heat capacity of liquidscan be described by a combination of both solid-like and gas-like degrees offreedom, leading to a unified framework to describe heat capacity of all threephases of matter: solid, liquid, and gas.

Microscopic view of heat capacity of matter: solid, liquid, and gas