Simulations of inelastic neutron scattering spectra by molecular dynamics

The vibrational spectra measured by inelastic neutron scattering techniques can be simulated by either lattice dynamic or molecular dynamic methods. Simulating the measured vibrational spectra of ices provides a test of the verity of classic pair-wise water potentials. Our work demonstrates the advantages and the disadvantages of each of the simulation techniques. Combining their advantages, we were able to simulate a range of effects, such as temperature effect, size effect, proton-disordering effect and long-range interaction effect which are essential in order to understand the measured phonon density of states. (C) 1999 Elsevier Science B.V. All rights reserved.