SOLVATION STRUCTURE DETERMINATION OF Ni2+ ION IN WATER BY MEANS OF MONTE CARLO METHOD

Tutik Arindah (Austrian-Indonesian Centre for Computational Chemistry Gadjah Mada University, Yogyakarta)
Bambang Setiaji (Austrian-Indonesian Centre for Computational Chemistry Gadjah Mada University, Yogyakarta)
Harno Dwi Pranowo (Austrian-Indonesian Centre for Computational Chemistry Gadjah Mada University, Yogyakarta)

Indonesian Journal of Chemistry
Vol 2, No 3 (2002)

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.