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Chemical and Solubility Equilibria

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The free energy change associated with dissolving a solute in a liter of solvent is called the free energy of a solution, ΔGsolution. The overall ΔGsolution is expressed as the balance of ΔGinteraction against the always-favorable free-energy of mixing, ΔGmixing. Solution formation is favorable if ΔGsolution is less than zero, whereas it is unfavorable if ΔGsolution is greater than zero. In short, for a solution to form and complete dissolution to take place,...

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There is no one solvent that can dissolve every type of solute. Some substances that readily dissolve in a certain solvent might be insoluble in a different solvent. A simple way to predict which substances dissolve in which solvent is the phrase "like dissolves like". This means that polar substances, such as salt and sugar, dissolve in a polar substance like water. In contrast, non-polar substances are more soluble in non-polar solvents such as carbon tetrachloride.
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Updated: Jun 15, 2025

Unraveling Entropic Rate Acceleration Induced by Solvent Dynamics in Membrane Enzymes

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Published on: January 16, 2016

Automated Microsolvation for Minimum Energy Path Construction in Solution.

Paul L Türtscher¹, Markus Reiher¹

¹Department of Chemistry and Applied Biosciences, ETH Zurich, Vladimir-Prelog-Weg 2, 8093 Zurich, Switzerland.

Journal of Chemical Theory and Computation

|May 28, 2025

Summary

This summary is machine-generated.

This study introduces a method to identify "active" solvent molecules influencing chemical reactions. It develops an automated microsolvation model for efficient reaction free-energy calculations in solution.

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Area of Science:

Computational Chemistry
Physical Chemistry
Chemical Dynamics

Background:

Describing molecular-level solution reactions is complex due to solvent mobility and interactions.
Identifying key solvent arrangements that influence reaction transition states is challenging.

Purpose of the Study:

To define and identify active solvent molecules that modulate transition states.
To develop an automated, high-throughput method for creating low-dimensional microsolvation models.
To establish a user-friendly free-energy model for solution-phase reactions.

Main Methods:

Optimizing transition state structures in a quantum-classical hybrid model.
Redefining the quantum region and extracting minimally microsolvated structures with active solvent molecules.
Combining gas-phase thermochemical models with continuum solvation and cavity entropy corrections.

Main Results:

A novel definition of active solvent molecules based on decaying normal modes at the transition state.
A stepwise protocol for automated, high-throughput microsolvation model preparation.
Successful application of the microsolvation and free-energy models to methanediol formation, CO2 hydration, and phenol chlorination.

Conclusions:

The proposed method effectively identifies active solvent molecules and simplifies solvation modeling.
The automated protocol facilitates the study of complex solution-phase reactions.
The developed free-energy model provides a versatile tool for chemical reaction analysis in various solvent environments.