Solvation Structure Determination Of Ni2+ Ion In Water By Means Of Monte Carlo Method = Penentuan Struktur Solvasi Ion Ni2+ di dalam Air dengan Metode Monte Carlo
ABSTRACT 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 Ni...
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| Format: | Article |
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[Yogyakarta] : Universitas Gadjah Mada
2002
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| _version_ | 1797017684998619136 |
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| author | Perpustakaan UGM, i-lib |
| author_facet | Perpustakaan UGM, i-lib |
| author_sort | Perpustakaan UGM, i-lib |
| collection | UGM |
| description | ABSTRACT
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+-H20 in first shell was -68.7 kcal/mol and in second shell was -9.8 kcal/mol, and there were two angles of 0-Ni2+-0, i.e. 74° and 142°. According to those results, the solvation structure of Ni2+ ion in water was cubic antisymetric.
Keywords: Water simulation, Monte Carlo simulation |
| first_indexed | 2024-03-13T18:34:12Z |
| format | Article |
| id | oai:generic.eprints.org:17869 |
| institution | Universiti Gadjah Mada |
| last_indexed | 2024-03-13T18:34:12Z |
| publishDate | 2002 |
| publisher | [Yogyakarta] : Universitas Gadjah Mada |
| record_format | dspace |
| spelling | oai:generic.eprints.org:178692014-06-18T00:32:14Z https://repository.ugm.ac.id/17869/ Solvation Structure Determination Of Ni2+ Ion In Water By Means Of Monte Carlo Method = Penentuan Struktur Solvasi Ion Ni2+ di dalam Air dengan Metode Monte Carlo Perpustakaan UGM, i-lib Jurnal i-lib UGM ABSTRACT 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+-H20 in first shell was -68.7 kcal/mol and in second shell was -9.8 kcal/mol, and there were two angles of 0-Ni2+-0, i.e. 74° and 142°. According to those results, the solvation structure of Ni2+ ion in water was cubic antisymetric. Keywords: Water simulation, Monte Carlo simulation [Yogyakarta] : Universitas Gadjah Mada 2002 Article NonPeerReviewed Perpustakaan UGM, i-lib (2002) Solvation Structure Determination Of Ni2+ Ion In Water By Means Of Monte Carlo Method = Penentuan Struktur Solvasi Ion Ni2+ di dalam Air dengan Metode Monte Carlo. Jurnal i-lib UGM. http://i-lib.ugm.ac.id/jurnal/download.php?dataId=638 |
| spellingShingle | Jurnal i-lib UGM Perpustakaan UGM, i-lib Solvation Structure Determination Of Ni2+ Ion In Water By Means Of Monte Carlo Method = Penentuan Struktur Solvasi Ion Ni2+ di dalam Air dengan Metode Monte Carlo |
| title | Solvation Structure Determination Of Ni2+ Ion In Water By Means Of Monte Carlo Method = Penentuan Struktur Solvasi Ion Ni2+ di dalam Air dengan Metode Monte Carlo |
| title_full | Solvation Structure Determination Of Ni2+ Ion In Water By Means Of Monte Carlo Method = Penentuan Struktur Solvasi Ion Ni2+ di dalam Air dengan Metode Monte Carlo |
| title_fullStr | Solvation Structure Determination Of Ni2+ Ion In Water By Means Of Monte Carlo Method = Penentuan Struktur Solvasi Ion Ni2+ di dalam Air dengan Metode Monte Carlo |
| title_full_unstemmed | Solvation Structure Determination Of Ni2+ Ion In Water By Means Of Monte Carlo Method = Penentuan Struktur Solvasi Ion Ni2+ di dalam Air dengan Metode Monte Carlo |
| title_short | Solvation Structure Determination Of Ni2+ Ion In Water By Means Of Monte Carlo Method = Penentuan Struktur Solvasi Ion Ni2+ di dalam Air dengan Metode Monte Carlo |
| title_sort | solvation structure determination of ni2 ion in water by means of monte carlo method penentuan struktur solvasi ion ni2 di dalam air dengan metode monte carlo |
| topic | Jurnal i-lib UGM |
| work_keys_str_mv | AT perpustakaanugmilib solvationstructuredeterminationofni2ioninwaterbymeansofmontecarlomethodpenentuanstruktursolvasiionni2didalamairdenganmetodemontecarlo |