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Single ion hydration free energies: a consistent comparison between experiment and classical molecular simulation.

Henry S Ashbaugh¹, D Asthagiri

¹Department of Chemical and Biomolecular Engineering, Tulane University, New Orleans, Louisiana 70118, USA. hanka@tulane.edu

The Journal of Chemical Physics

|December 3, 2008

Summary

Determining single ion hydration free energies is challenging. This study revisits a methodology to consistently compare experimental and simulation values, offering insights into ion hydration and nonpolar contributions.

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Area of Science:

Physical Chemistry
Computational Chemistry
Thermodynamics

Background:

Single ion hydration free energies are difficult to determine due to thermodynamic constraints.
Experimental and simulation values often differ due to reliance on extrathermodynamic assumptions.
The proton's quantum nature and experimental reference potential uncertainties complicate comparisons.

Purpose of the Study:

To revisit and apply the Latimer et al. methodology for consistent comparison of single ion hydration free energies.
To investigate nonpolar contributions to ion hydration free energy.
To analyze the potential at the center of a hypothetical uncharged ion.

Main Methods:

Revisiting the Latimer et al. methodology based on the Born equation.
Extracting single ion properties from neutral pair transfer free energies.
Comparing experimental and molecular simulation data for hydration free energies.

Main Results:

A consistent comparison between experimental and theoretical single ion hydration free energies is enabled.
Insights into nonpolar contributions to ion hydration are provided.
The potential at the center of a hypothetical uncharged ion is analyzed.

Conclusions:

The revisited methodology allows for a unified approach to studying single ion hydration.
This work clarifies discrepancies between experimental and theoretical hydration energy values.
The study deepens understanding of electrostatic and nonpolar interactions in ion solvation.