What is it about?
The isobaric heat capacity is frequently used as a benchmark whenever a new model is proposed or when comparing different force fields with molecular dynamics simulations. Because nuclear quantum effects are not addressed in classical Molecular Dynamics, researchers have opted to apply quantum corrections in the post-processing when evaluating this property. This study aims to provide a framework for the selection and use of quantum corrections in determining the isobaric heat capacity, thereby preventing potential discrepancies and inaccuracies in reported values within future research when evaluating this thermodynamic property.
Featured Image
Photo by William Scruggs on Unsplash
Why is it important?
Our analysis using two polarizable water models reveals that the Berens method is a more reliable technique for calculating quantum corrections. This is attributed to its comprehensive treatment of the vibrational characteristics of the specific water model under investigation, being a fully model-dependent approach for determining the isobaric heat capacity from Molecular Dynamics. Additionally, its capacity to capture the temperature-dependent changes in the low-frequency range (hydrogen bonding) leads to enhanced performance over the Horn method.
Perspectives
This paper seeks to emphasize the importance of quantum corrections when presenting data obtained from classical molecular dynamics. We hope that this discussion will serve as a useful resource for the academic community and contribute to a more extensive discussion regarding the assessment of this property.
Elton Oyarzua
Universidad de Concepcion
Read the Original
This page is a summary of: Influence of quantum corrections on the predicted isobaric heat capacity of polarizable water models, The Journal of Chemical Physics, April 2025, American Institute of Physics,
DOI: 10.1063/5.0256589.
You can read the full text:
Contributors
The following have contributed to this page
