MOLECULAR DYNAMICS SIMULATIONS OF RU (II) IN WATER INCLUDING THREE-BODY CORRECTION

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 [Experiment/Research] (Unpublished)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
Subjects: Matematika dan Ilmu Pengetahuan Alam > Kimia
Divisions: Fakultas Matematika dan Ilmu Pengetahuan Alam > 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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