Computer Molecular Dynamics of 2-D Water (Ice) Structures under Shock

摘要

Computer molecular dynamics has been used to study the shock-front transition region for a series of two-dimensional hydrogen-bonded structures composed of water-vapor molecules. Two different structures were examined and different intermolecular potential were considered. Sample sizes and running times were chosen to correspond to the predicted shock-front rise-time in real water. In this way the effect of different potentials and initial structures on the equilibration associated with the shock-front transition in water could be investigated. In addition to studying the development and incipient relaxation of shock-polarization states, we have also considered the propagation and possible incipient relaxation of structural phase transitions occuring in two-dimensional structures. The results of these molecular dynamics calculations are compared with the experimental shock behavior of real water; in particular, comparisons are made with respect to intermolecular hydrogen-bond breaking, dissociation, and dissociation-related electrical conductivity data.