화학공학소재연구정보센터
Journal of Chemical Physics, Vol.114, No.18, 8064-8067, 2001
An effective pair potential for heavy water
The properties of heavy water are of interest in different disciplines. The simulation of such a substance, particularly in comparison with ordinary water, requires an appropriate interaction potential that allows the simulations of large systems. The potential presented in this work is an efective three-point charge potential type based on the well-known simple point charges/extended model and is named simple point charges/heavy water (SPC/HW). Molecular dynamics simulation done with the SPC/HW potential shows a good agreement with the experimental values for several properties.