SOLVATION STRUCTURE DETERMINATION OF Ni2+ ION IN WATER BY MEANS OF MONTE CARLO METHOD
| Main Authors: | Arindah, Tutik; Austrian-Indonesian Centre for Computational Chemistry Gadjah Mada University, Yogyakarta, Setiaji, Bambang; Austrian-Indonesian Centre for Computational Chemistry Gadjah Mada University, Yogyakarta, Pranowo, Harno Dwi; Austrian-Indonesian Centre for Computational Chemistry Gadjah Mada University, Yogyakarta |
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| Format: | Article info application/pdf eJournal |
| Bahasa: | eng |
| Terbitan: |
Universitas Gadjah Mada
, 2010
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| Online Access: |
http://pdm-mipa.ugm.ac.id/ojs/index.php/ijc/article/view/145 http://pdm-mipa.ugm.ac.id/ojs/index.php/ijc/article/view/145/183 |
Daftar Isi:
- Determination of solvation structure of Ni2+ ion in water has been achieved using Monte Carlo method using canonic assemble (NVT constant). Simulation of a Ni2+ ion in 215 H2O molecules has been done under NVT condition (298.15 K). The results showed that number of H2O molecules surround Ni2+ ion were 8 molecules in first shell and 17 molecules in second shell, interaction energy of Ni2+-H2O in first shell was -68.7 kcal/mol and in second shell was -9.8 kcal/mol, and there were two angles of O-Ni2+-O, i.e. 74o and 142o. According to those results, the solvation structure of Ni2+ ion in water was cubic antisymetric. Keywords: Water simulation, Monte Carlo simulation