Aa. Chialvo et al., INTERPLAY BETWEEN MOLECULAR SIMULATION AND NEUTRON-SCATTERING IN DEVELOPING NEW INSIGHTS INTO THE STRUCTURE OF WATER, Industrial & engineering chemistry research, 37(8), 1998, pp. 3021-3025
For three decades, molecular models for water, nature's most important
liquid, have been developed and refined by fitting to structure measu
red by neutron scattering. The decade-old widely accepted structure of
water at room temperature and pressure was recently revised as a bypr
oduct of attempts to understand the structure of high-temperature/high
-pressure water for which, in a remarkable reversal of roles, molecula
r models successfully pinpointed inaccuracies in scattering data. Subs
equent improvements in analyzing scattering data have led to reevaluat
ion of water structure at normal conditions. This remarkable interplay
between molecular modeling and experiment suggests molecular methods
can effectively complement scattering experiments.