THE PREFERENTIAL STRUCTURE OF Co<sup>2+</sup> SOLVATION IN AQUEOUS AMMONIA SOLUTION DETERMINING BY MONTE CARLO SIMULATION

THE PREFERENTIAL STRUCTURE OF Co<sup>2+</sup> SOLVATION IN AQUEOUS AMMONIA SOLUTION DETERMINING BY MONTE CARLO SIMULATION

A Monte Carlo simulation was performed for Co2+ in 18.6 % aqueous ammonia solution at a temperature of 293.16 K, using ab initio pair potentials and three-body potentials for Co-H2O-H2O, Co-NH3-NH3 and Co-H2O-NH3 interactions. The first solvation shell consists average of 2.9 water and 3.2 ammonia m...

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Main Authors: Cahyorini Kusumawardani, Sukisman Purtadi, Crys Fajar Partana, Harno Dwi Pranowo, Mudasir Mudasir
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/21710
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spelling doaj-e114b19b6754460c9dd56f8ff3b63d7c2020-11-25T00:42:02ZengUniversitas Gadjah MadaIndonesian Journal of Chemistry1411-94202460-15782010-06-0171384210.22146/ijc.2171014808THE PREFERENTIAL STRUCTURE OF Co<sup>2+</sup> SOLVATION IN AQUEOUS AMMONIA SOLUTION DETERMINING BY MONTE CARLO SIMULATIONCahyorini Kusumawardani0Sukisman Purtadi1Crys Fajar Partana2Harno Dwi Pranowo3Mudasir Mudasir4Chemistry Education Department, Faculty of Mathematics and Natural Sciences, State University of Yogyakarta, Karangmalang, Depok, Yogyakarta 55283, IndonesiaChemistry Education Department, Faculty of Mathematics and Natural Sciences, State University of Yogyakarta, Karangmalang, Depok, Yogyakarta 55283, IndonesiaChemistry Education Department, Faculty of Mathematics and Natural Sciences, State University of Yogyakarta, Karangmalang, Depok, Yogyakarta 55283, IndonesiaAustrian–Indonesian Center for Computational Chemistry (AIC), Gadjah Mada University, YogyakataAustrian–Indonesian Center for Computational Chemistry (AIC), Gadjah Mada University, YogyakataA Monte Carlo simulation was performed for Co2+ in 18.6 % aqueous ammonia solution at a temperature of 293.16 K, using ab initio pair potentials and three-body potentials for Co-H2O-H2O, Co-NH3-NH3 and Co-H2O-NH3 interactions. The first solvation shell consists average of 2.9 water and 3.2 ammonia molecules, and the second shell of 10.4 water and 11.2 ammonia molecules. The structure of the solvated ion is discussed in terms of radial distribution functions, angular distributions and coordination number.   Keywords: Molecular simulation, Monte Carlo simulation, solvation, ab initiohttps://jurnal.ugm.ac.id/ijc/article/view/21710
collection DOAJ
language English
format Article
sources DOAJ
author Cahyorini Kusumawardani
Sukisman Purtadi
Crys Fajar Partana
Harno Dwi Pranowo
Mudasir Mudasir
spellingShingle Cahyorini Kusumawardani
Sukisman Purtadi
Crys Fajar Partana
Harno Dwi Pranowo
Mudasir Mudasir
THE PREFERENTIAL STRUCTURE OF Co<sup>2+</sup> SOLVATION IN AQUEOUS AMMONIA SOLUTION DETERMINING BY MONTE CARLO SIMULATION
Indonesian Journal of Chemistry
author_facet Cahyorini Kusumawardani
Sukisman Purtadi
Crys Fajar Partana
Harno Dwi Pranowo
Mudasir Mudasir
author_sort Cahyorini Kusumawardani
title THE PREFERENTIAL STRUCTURE OF Co<sup>2+</sup> SOLVATION IN AQUEOUS AMMONIA SOLUTION DETERMINING BY MONTE CARLO SIMULATION
title_short THE PREFERENTIAL STRUCTURE OF Co<sup>2+</sup> SOLVATION IN AQUEOUS AMMONIA SOLUTION DETERMINING BY MONTE CARLO SIMULATION
title_full THE PREFERENTIAL STRUCTURE OF Co<sup>2+</sup> SOLVATION IN AQUEOUS AMMONIA SOLUTION DETERMINING BY MONTE CARLO SIMULATION
title_fullStr THE PREFERENTIAL STRUCTURE OF Co<sup>2+</sup> SOLVATION IN AQUEOUS AMMONIA SOLUTION DETERMINING BY MONTE CARLO SIMULATION
title_full_unstemmed THE PREFERENTIAL STRUCTURE OF Co<sup>2+</sup> SOLVATION IN AQUEOUS AMMONIA SOLUTION DETERMINING BY MONTE CARLO SIMULATION
title_sort preferential structure of co<sup>2+</sup> solvation in aqueous ammonia solution determining by monte carlo simulation
publisher Universitas Gadjah Mada
series Indonesian Journal of Chemistry
issn 1411-9420
2460-1578
publishDate 2010-06-01
description A Monte Carlo simulation was performed for Co2+ in 18.6 % aqueous ammonia solution at a temperature of 293.16 K, using ab initio pair potentials and three-body potentials for Co-H2O-H2O, Co-NH3-NH3 and Co-H2O-NH3 interactions. The first solvation shell consists average of 2.9 water and 3.2 ammonia molecules, and the second shell of 10.4 water and 11.2 ammonia molecules. The structure of the solvated ion is discussed in terms of radial distribution functions, angular distributions and coordination number.   Keywords: Molecular simulation, Monte Carlo simulation, solvation, ab initio
url https://jurnal.ugm.ac.id/ijc/article/view/21710
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