Kusumawardani, M.Si, Kusumawardani, M.Si (2011) MOLECULAR DYNAMICS SIMULATIONS OF RU (II) IN WATER INCLUDING THREE-BODY CORRECTION. [Experiment/Research] (Unpublished)
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Abstract
In order to describe the cobalt-water interaction correctly, a new ab ibitio potential was developed consisting of pair interaction terms as well as three-body contributions. Within this approach, it was possible to correct for the well-known failures of pair potentials in describing solvation phenomena of such ions. A first-shell coordination number of 6 in agreement with experimental data were obtained from Molecular Dynamics simulations of a single ruthenium (II) ion in water. The structure of hydrated ion is discussed in terms of radial density functions and coordination number, energy and angular distributions. FMIPA, 2007 (PEND. KIMIA)
| Item Type: | Experiment/Research |
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| Subjects: | Matematika dan Ilmu Pengetahuan Alam > Kimia |
| Divisions: | Fakultas Matematika dan Ilmu Pengetahuan Alam (FMIPA) > Jurusan Pendidikan Kimia > Kimia |
| Depositing User: | Eprints |
| Date Deposited: | 07 Aug 2012 03:36 |
| Last Modified: | 07 Aug 2012 03:36 |
| URI: | http://eprints.uny.ac.id/id/eprint/3053 |
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