Estimation of de-deuteriation energies of lanthanum and uranium trihalides in heavy water

The solvation energies of lanthanum and uranium trihalides in heavy water (D2O) are estimated by employing a novel simulation methodology in conjunction with statistical thermodynamic considerations incorporating random distribution of molecules, mean nearest neighbour distances and volume ratios. The deuteriation energies and the surface potentials at the solution/vacuum interface for UX3 and LaX3 (where X=F, Cl, Br and I) are estimated. The progressive manner in which de-deuteriation of UX3 and LaX3 molecules occurs has been computed and its importance is emphasized. © 2006 Elsevier B.V. All rights reserved.