• Corpus ID: 195767351

System size dependence of hydration shell occupancy

  title={System size dependence of hydration shell occupancy},
  author={Dilip Asthagiri and Dheeraj Singh Tomar},
  journal={arXiv: Chemical Physics},
The free energies to evacuate the first hydration shell around a solute and a cavity defined by the first hydration shell depend on the system size. This observation interpreted within the quasichemical theory shows that both the hydrophilic and the hydrophobic contributions to hydration depend on the system size, decreasing with increasing system size. Although the net hydration free energy benefits somewhat from the balancing of hydrophilic and hydrophobic contributions, a large system still… 

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