An effective pair potential for heavy water

• DOI: 10.1063/1.1359183
• Publication Date: 2002-07-26T14:16:02Z
• Authors: J. Raul Grigera
• Keywords: 02 engineering and technology; 0210 nano-technology

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.