Molecular Dynamics Simulation Studies of the Hydrogen Bond Network in Water

Abstract

The results of two series of mol. dynamics simulations were discussed. In one series, the d. is kept fixed at S = 1.0 s/cm3 and the temp. is varied in steps from 287-235 K; in the other, at an ∼ const. temp. of T = 273 K, the d. is varied stepwise form ρ = 1.0 g/cm3 to 0.7 g/cm3. The connectivity of the hydrogen-bond network in H2O can be described quite well by random bond percolation on a lattice. [on SciFinder(R)]