Distributions of extreme contributions to binding energies of molecules in liquids

Abstract

Strong intermolecular interactions in liquids are characterized by determining the distributions of maximum and minimum molecular contributions to the energies binding a molecule to a liquid. Extreme-value concepts help in understanding the shapes of these distributions, and therefore provides insight into molecular mechanisms of solvation behavior. The Gumbel distribution works satisfactorily for the maximum (least favorable) contribution. The minimum (most favorable) contribution conforms to another extreme-value distribution, a Weibull distribution. Simulation data for models of CF 4(aq), N ( CH 3 ) 4 + ( aq ) , and H 2O (liquid water) support the view that distributions of extreme values exhibit significant commonality for different molecules in liquid water.