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: |
Department of Chemistry, Universitas Gadjah Mada
2010-06-01
|
| Series: | Indonesian Journal of Chemistry |
| Online Access: | https://jurnal.ugm.ac.id/ijc/article/view/21915 |
| _version_ | 1818896616111734784 |
|---|---|
| author | Tutik Arindah Bambang Setiaji Harno Dwi Pranowo |
| author_facet | Tutik Arindah Bambang Setiaji Harno Dwi Pranowo |
| author_sort | Tutik Arindah |
| collection | DOAJ |
| description | 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 |
| first_indexed | 2024-12-19T19:03:06Z |
| format | Article |
| id | doaj.art-af44df617e574f878c401a2574bd4a2f |
| institution | Directory Open Access Journal |
| issn | 1411-9420 2460-1578 |
| language | English |
| last_indexed | 2024-12-19T19:03:06Z |
| publishDate | 2010-06-01 |
| publisher | Department of Chemistry, Universitas Gadjah Mada |
| record_format | Article |
| series | Indonesian Journal of Chemistry |
| spelling | doaj.art-af44df617e574f878c401a2574bd4a2f2022-12-21T20:09:31ZengDepartment of Chemistry, Universitas Gadjah MadaIndonesian Journal of Chemistry1411-94202460-15782010-06-012318618410.22146/ijc.2191515013SOLVATION STRUCTURE DETERMINATION OF Ni<sup>2+</sup> ION IN WATER BY MEANS OF MONTE CARLO METHODTutik Arindah0Bambang Setiaji1Harno Dwi Pranowo2Austrian-Indonesian Centre for Computational Chemistry Gadjah Mada University, YogyakartaAustrian-Indonesian Centre for Computational Chemistry Gadjah Mada University, YogyakartaAustrian-Indonesian Centre for Computational Chemistry Gadjah Mada University, YogyakartaDetermination 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 simulationhttps://jurnal.ugm.ac.id/ijc/article/view/21915 |
| spellingShingle | Tutik Arindah Bambang Setiaji Harno Dwi Pranowo SOLVATION STRUCTURE DETERMINATION OF Ni<sup>2+</sup> ION IN WATER BY MEANS OF MONTE CARLO METHOD Indonesian Journal of Chemistry |
| title | SOLVATION STRUCTURE DETERMINATION OF Ni<sup>2+</sup> ION IN WATER BY MEANS OF MONTE CARLO METHOD |
| title_full | SOLVATION STRUCTURE DETERMINATION OF Ni<sup>2+</sup> ION IN WATER BY MEANS OF MONTE CARLO METHOD |
| title_fullStr | SOLVATION STRUCTURE DETERMINATION OF Ni<sup>2+</sup> ION IN WATER BY MEANS OF MONTE CARLO METHOD |
| title_full_unstemmed | SOLVATION STRUCTURE DETERMINATION OF Ni<sup>2+</sup> ION IN WATER BY MEANS OF MONTE CARLO METHOD |
| title_short | SOLVATION STRUCTURE DETERMINATION OF Ni<sup>2+</sup> ION IN WATER BY MEANS OF MONTE CARLO METHOD |
| title_sort | solvation structure determination of ni sup 2 sup ion in water by means of monte carlo method |
| url | https://jurnal.ugm.ac.id/ijc/article/view/21915 |
| work_keys_str_mv | AT tutikarindah solvationstructuredeterminationofnisup2supioninwaterbymeansofmontecarlomethod AT bambangsetiaji solvationstructuredeterminationofnisup2supioninwaterbymeansofmontecarlomethod AT harnodwipranowo solvationstructuredeterminationofnisup2supioninwaterbymeansofmontecarlomethod |