%D 2014
%L UNY11413
%J Proceeding of International Conference On Research, Implementation And Education Of Mathematics And Sciences 2014
%I Yogyakarta State University
%A Suwardi Suwardi
%A Pranowo Harno D.
%A Armunanto Ria
%X The structural and dynamics properties of solution Zr (IV) in liquid ammonia has been
investigated by the method of ab initio QM/MM molecular dynamics simulations at the
Hartree-Fock level. In this method, region with a high interest in the ion solvation layer
of Zr (IV) were investigated by ab initio quantum mechanical Born-Oppenheimer while
the rest of the system is described as classical 2-body potential. Structural properties were
indicated by the coordination number, radial distribution, and angle distribution, while
the dynamic properties were characterized by the mean ligand residence time. The
Solvation number of 5 was found through methods of QM/MM with the modified
LANL2DZ ECP basis set for Zr(IV) ion and DZP for N and H, in contrast to 10 obtained
through 2-body potential simulation. No ligand migration occurs between the first and
second shell. The mean ligand residence time in the second solvation shell is 8.67 ps.
%T A QM/MM SIMULATION METHOD APPLIED TO THE SOLUTION OF Zr4+
IN LIQUID AMMONIA
%K ab initio QM/MM MD method, 2-body potential, Zr (IV) ion, liquid
ammonia, solvation