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Understanding the physics of hydrophobic solvation
Mary K Coe1, Robert Evans1, Nigel B Wilding1
1H. H. Wills Physics Laboratory, Royal Fort, University of Bristol, Bristol BS8 1TL, United Kingdom.
The Journal of Chemical Physics
|January 21, 2023
Summary
Hydrophobic solvation effects near spherical solutes arise from near-critical phenomena. Density depletion and enhanced fluctuations are remnants of a surface phase transition, explained by solute radius and solvent properties.
Area of Science:
- Physical Chemistry
- Computational Chemistry
- Soft Matter Physics
Background:
- Simulations reveal density depletion and enhanced fluctuations near hydrophobic solutes.
- The physical origin of these phenomena remains unclear.
Purpose of the Study:
- Investigate the physical origin of density depletion and enhanced fluctuations near hydrophobic solutes.
- Explain these phenomena as near-critical effects related to surface phase transitions.
Main Methods:
- Mesoscopic binding potential analysis
- Classical density functional theory (DFT) calculations
- Grand Canonical Monte Carlo (GCMC) simulations
Main Results:
- Density depletion and enhanced fluctuations are identified as remnants of critical drying.
- Scaling predictions for density and compressibility profiles with solute radius, solute-water attraction, and chemical potential deviation were developed.
- DFT and GCMC simulations confirmed these scaling predictions.
Conclusions:
- The study provides a theoretical framework for understanding hydrophobic solvation.
- Density depletion and fluctuations near hydrophobic solutes are linked to near-critical phenomena and surface phase transitions.
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