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The two-phase thermodynamic (2PT) model {[}J. Chem. Phys., \textbf{119},11792 (2003){]} provides a promising paradigm to efficiently determine theionic entropies of liquids from molecular dynamics (MD). In this model, thevibrational density of states (VDoS) of a liquid is decomposed into a diffusivegas-like component and a vibrational solid-like component. By treating thediffusive component as hard sphere (HS) gas and the vibrational component asharmonic oscillators, the ionic entropy of the liquid is determined. Here weexamine three issues crucial for practical implementations of the 2PT model:(i) the mismatch between the VDoS of the liquid system and that of the HS gas;(ii) the excess entropy of the HS gas; (iii) the partition of the gas-like andsolid-like components. Some of these issues have not been addressed before, yetthey profoundly change the entropy predicted from the model. Based on thesefindings, a revised 2PT formalism is proposed and successfully tested insystems with Lennard-Jones potentials as well as many-atom potentials of liquidmetals. Aside from being capable of performing quick entropy estimations for awide range of systems, the formalism also supports fine-tuning to accuratelydetermine entropies at specific thermal states.

Two-phase Thermodynamic Model for Computing Entropies of Liquids Reanalyzed