POINTS OF CONTACT BETWEEN THEORY AND EXPERIMENT - A COMPARISON OF MOLECULAR-DYNAMICS AND NEUTRON-DIFFRACTION RESULTS

The wealth of detail available from molecular dynamics (MD) simulation s of silicate glasses makes it necessary to show that, where points of contact exist between modelling and experiment, there is sufficient a greement to substantiate other conclusions drawn from the computer sim ulations that cannot be probed directly by experiment. The present pap er focusses on the structural properties which can be studied by neutr on diffraction, using recent data on glasses in the system Na2O-K2O-Si O2 as an example, and demonstrates the powerful role which MD simulati ons can play in the detailed interpretation of diffraction data.