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Interfacial Structural Transition in Hydration Shells of a Polarizable Solute
Mohammadhasan Dinpajooh1, Dmitry V Matyushov1
1Department of Physics and Department of Chemistry and Biochemistry, Arizona State University, P.O. Box 871504, Tempe, Arizona 85287, USA.
Harmonic free energy models for polar solvation fail when polarizability is high. Simulations reveal water
Area of Science:
- Physical Chemistry
- Computational Chemistry
- Solvation Science
Background:
- Traditional models of polar solvation rely on harmonic free energy functionals.
- High polarizability can lead to negative free energy, causing harmonic truncation failure.
Purpose of the Study:
- Investigate the breakdown of harmonic models in polar solvation.
- Understand the role of polarizability and water structure in solvation.
Main Methods:
- Simulations of polarizable ideal dipoles in water.
- Analysis of water's susceptibility and interfacial structural transitions.
Main Results:
- Water's susceptibility exhibits a maximum at specific polarizabilities, canceling the harmonic term.
- A microscopic origin involving interfacial structural transition was identified.
Conclusions:
- Harmonic models are insufficient for highly polarizable systems.
- Water's unique interfacial structure dictates solvation behavior in these regimes.
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