Suwardi, Suwardi and Harno D., Pranowo and Ria, Armunanto (2014) A QM/MM SIMULATION METHOD APPLIED TO THE SOLUTION OF Zr4+ IN LIQUID AMMONIA. Proceeding of International Conference On Research, Implementation And Education Of Mathematics And Sciences 2014. (Submitted)
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Abstract
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.
| Item Type: | Article |
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| Uncontrolled Keywords: | ab initio QM/MM MD method, 2-body potential, Zr (IV) ion, liquid ammonia, solvation |
| Subjects: | Prosiding > ICRIEMS 2014 > CHEMISTRY & CHEMISTRY EDUCATION |
| Divisions: | Fakultas Matematika dan Ilmu Pengetahuan Alam (FMIPA) > Jurusan Pendidikan Kimia > Kimia |
| Depositing User: | Eprints |
| Date Deposited: | 06 Nov 2014 08:55 |
| Last Modified: | 06 Nov 2014 08:55 |
| URI: | http://eprints.uny.ac.id/id/eprint/11413 |
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