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 NonPeerReviewed |
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[Yogyakarta] : Universitas Gadjah Mada
2002
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| Online Access: | https://repository.ugm.ac.id/17869/ http://i-lib.ugm.ac.id/jurnal/download.php?dataId=638 |
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| Summary: | 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 |
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