Investigation of the uniqueness of the reverse Monte Carlo method: Studies on liquid water

摘要: Reverse Monte Carlo (RMC) simulation of liquid water has been performed on the basis experimental partial pair correlation functions. The resulted configurations were analyzed in various aspects; hydrogen bond angle distribution, three body and orientational calculated. question uniqueness RMC method was also examined. In order to do this, two conventional computer simulations with different potential models performed, function sets fitted by simulations. then compared original study how can reproduce structure. We showed that produced are not uniquely related functions even if interactions system pairwise additive. Therefore difference between simulated be a measure uncertainty results real water. found produces less ordered structure than one from aspects. However, correlations reproduced rather successfully. exaggerates amount close packed patches structure, although these certainly exist