Calculating Liquid-Phase Entropy using Real Gas Model within QM/PCM Framework

Yu-ichiro Izato; Koshi Mitsuo

doi:10.1039/d5cp04455c

January 1, 2026Physical Chemistry Chemical Physics

Calculating Liquid-Phase Entropy using Real Gas Model within QM/PCM Framework

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Key Points

The aim is to calculate liquid-phase entropy more accurately using a real gas model within a quantum mechanical framework.
Utilized a polarizable continuum model to assess liquid-phase entropy.
Compared results with conventional ideal gas model estimates.
Conducted thermodynamic calculations to evaluate differences.
Found that using the real gas model significantly reduces entropy overestimations.
Demonstrated improved accuracy in thermodynamic predictions for liquid-phase molecules.

Implication

Evaluates liquid-phase entropy in the QM/PCM framework, highlighting improved accuracy over ideal gas assumptions.

Abstract

In conventional quantum mechanical/polarizable continuum model method (QM/PCM)-based thermodynamic calculations, the entropy of liquid-phase molecules is typically evaluated using the ideal gas model, leading to systematic overestimation. The study reported...

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Cite This Study

Izato et al. (2026) studied this question.

synapsesocial.com/papers/6990112b2ccff479cfe57a9e https://doi.org/10.1039/d5cp04455c

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Calculating Liquid-Phase Entropy using Real Gas Model within QM/PCM Framework

Key Points

Implication

Abstract

Discussion

Cite This Study

Calculating Liquid-Phase Entropy using Real Gas Model within QM/PCM Framework

Key Points

Implication

Abstract

Discussion

Cite This Study

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