Alchemical insertion of water into KCl solutions produces path-dependent chemical potentials unless short-range van der Waals repulsion is activated before electrostatic interactions.
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2026 1verdicts
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Path Dependence in Alchemical Calculations of Water Chemical Potential in Aqueous Electrolytes
Alchemical insertion of water into KCl solutions produces path-dependent chemical potentials unless short-range van der Waals repulsion is activated before electrostatic interactions.