화학공학소재연구정보센터
Journal of Chemical Physics, Vol.114, No.2, 907-914, 2001
Application of a new reverse Monte Carlo algorithm to polyatomic molecular systems. I. Liquid water
Using a new reverse Monte Carlo algorithm, we present simulations that reproduce very well several structural and thermodynamic properties of liquid water. Both Monte Carlo, molecular dynamics simulations and experimental radial distribution functions used as input are accurately reproduced using a small number of molecules and no external constraints. Ad hoc energy and hydrogen bond analysis show the physical consistency and limitations of the generated RMC configurations.