SOLVATION STRUCTURE DETERMINATION OF Ni<sup>2+</sup> ION IN WATER BY MEANS OF MONTE CARLO METHOD
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 we...
| Main Authors: | , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
Universitas Gadjah Mada
2010-06-01
|
| Series: | Indonesian Journal of Chemistry |
| Online Access: | https://jurnal.ugm.ac.id/ijc/article/view/21915 |
| Summary: | 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 |
|---|---|
| ISSN: | 1411-9420 2460-1578 |