# The Single-Parameter Bragg–Williams Model for Eutectic Solvents

**Authors:** Ozge Ozkilinc, Miguel Angel Soler, Paolo Giannozzi, Santiago Aparicio, Federico Fogolari

PMC · DOI: 10.3390/ijms26030997 · International Journal of Molecular Sciences · 2025-01-24

## TL;DR

This paper introduces a simplified model to study how two substances mix in eutectic solvents, using minimal data to predict their solid-liquid behavior.

## Contribution

The Bragg–Williams model is applied to eutectic solvents with a single parameter estimated from experimental melting points.

## Key findings

- The model's single parameter correlates strongly with interaction energy parameters from complex models like PC-SAFT.
- The model effectively captures binary mixture energetics with minimal data input.
- It provides a practical framework for understanding phase behavior in eutectic solvent systems.

## Abstract

The study of solid–liquid equilibria offers critical insights into the molecular interactions between constituents in binary mixtures. Predicting these equilibria often requires comprehensive thermodynamic models, yet simplified approaches can provide valuable perspectives. In this work, we explore the application of the Bragg–Williams model to solid–liquid equilibria in binary mixtures leading to the formation of eutectic solvents. This model relies on a single parameter—the molar energy change upon mixing compounds—and demonstrates noteworthy features: the parameter can be estimated from a few (in principle, from a single) experimental melting points, and it correlates strongly with interaction energy parameters from more complex models, such as the PC-SAFT molecular-based equation of state. By using the Bragg–Williams model, we provide a straightforward and informative framework for characterizing solid–liquid equilibria, enabling insights into molecular interactions while requiring few data points as input. Despite its simplicity, the model effectively captures the essence of binary mixture energetics, positioning it as a practical tool for advancing the understanding of phase behavior in eutectic solvent systems.

## Full-text entities

- **Diseases:** depression (MESH:D003866), injury to people or property (MESH:C000719191)
- **Chemicals:** TOPO (MESH:C044965), caprylic acid (MESH:C031492), TAG (MESH:D014280), phenol (MESH:D019800), palmitic acid (MESH:D019308), menthol (MESH:D008610), cocoa butter (MESH:C052387), phospholipid (MESH:D010743), carbon (MESH:D002244), myristic acid (MESH:D019814), salt (MESH:D012492), terpene (MESH:D013729), Hydrogen (MESH:D006859), cholesterol (MESH:D002784), sobrerol (MESH:C003316), lauric acid (MESH:C030358), fat (MESH:D005223), capric acid (MESH:C031071), camphor (MESH:D002164), cholesteryl esters (MESH:D002788), stearic acid (MESH:C031183), malonic acid (MESH:C030290), Thymol (MESH:D013943), PC (MESH:C053518), Malonic acid/trioctylphosphine oxide (-), lipid (MESH:D008055)

## Full text

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## Figures

8 figures with captions in the complete paper: https://tomesphere.com/paper/PMC11816385/full.md

## References

35 references — full list in the complete paper: https://tomesphere.com/paper/PMC11816385/full.md

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Source: https://tomesphere.com/paper/PMC11816385