A universal approach for calculating liquid entropy using only atomic species

Osaka, Japan - A groundbreaking new method developed at The University of Osaka calculates the entropy of liquids using a non-empirical approach, requiring only the atomic species as input. This revolutionary technique eliminates the need for extensive experimental data, paving the way for enhanced predictions of chemical reactions and optimization of industrial applications involving liquids.

The researchers employed computational simulations based on fundamental physical principles (called density-functional theory in the technical term) to model atomic interactions within the liquid. By considering these interactions, they could accurately predict the entropy without relying on empirical measurements. This approach was validated against existing experimental data for various liquids, demonstrating remarkable consistency.

The method successfully predicted the entropy of liquid sodium with high accuracy, matching experimental data across a range of temperatures, including those above the melting point. This success with a well-studied system like liquid sodium confirms the method's robustness and potential for wider application to more complex liquids. The elimination of the need for experimental input is a key advancement.

Accurate entropy calculations are crucial for understanding and predicting the behavior of liquids in various chemical and material processes. This new method provides a powerful predictive tool for scientists and engineers, enabling the optimization of reactions and material properties.”
Dr. Koun Shirai, a lead author of the study explains, "Until now, a standardized method for calculating liquid entropy was lacking. Our method represents a significant leap forward, providing a universal tool applicable to a wide range of liquids. This breakthrough will greatly improve the prediction of chemical reactions and optimize various material processes involving liquids."

###
The article, “First-principles calculation of the entropy of liquids with a case study on sodium,” was published in Journal of Physics: Condensed Matter at DOI:
https://doi.org/10.1088/1361-648X/ade83e.