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Correlating structure and thermodynamics of hydrophobic�hydrophilic ion pairs in water


The hydration structure and thermodynamics associated with the ion pairing between ahalide anion and the tetramethyl ammonium cation in water are investigated by moleculardynamics simulations. Correlating the potential of mean force and different energy termswith the structure of the ion pair as a function of the interionic distance providesmolecular level insight into recent experiments that shows increased affinity between alarger anion and the hydrophobic cation.

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