Monday 5 September 2011

Solvation

Ben-Naim


mistake
  • toluene -> water = approximation to gas phase -> water
  • based on the idea of dielectric
  • neglects specific interactions - e.g. pi stacking and entropy


Kollman

mistake
  • separating electrostatic and solvation effects
  • what is solvation?
  • organisation of solvent molecules about a solute
  • initially a crude "Ewald" alignment - more detailed with time
  • alignment controlled by electrostatics, driven by entropy - halts when entropy is maximum