scholarly journals THE PREFERENTIAL STRUCTURE OF Co2+ SOLVATION IN AQUEOUS AMMONIA SOLUTION DETERMINING BY MONTE CARLO SIMULATION

2010 ◽  
Vol 7 (1) ◽  
pp. 38-42
Author(s):  
Cahyorini Kusumawardani ◽  
Sukisman Purtadi ◽  
Crys Fajar Partana ◽  
Harno Dwi Pranowo ◽  
Mudasir Mudasir
Keyword(s):  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Ab Initio ◽  
Aqueous Ammonia ◽  
Solvation Shell ◽  
Ammonia Solution ◽  
Distribution Functions ◽  
Aqueous Ammonia Solution ◽  
Pair Potentials ◽  
Three Body

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

Monte Carlo Simulation of Magnesium Ion in 18.45 mol%Aqueous Ammonia Solution

1991 ◽  
Vol 46 (1-2) ◽  
pp. 111-116 ◽  
Author(s):  
Suchada Kheawsrikul ◽  
Supot V. Hannongbua ◽  
Bernd M. Rode
Keyword(s):  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Aqueous Ammonia ◽  
Solvation Shell ◽  
Ammonia Solution ◽  
Distribution Functions ◽  
Magnesium Ion ◽  
Radial Distribution Functions ◽  
Aqueous Ammonia Solution ◽  
Solvent Molecules

AbstractA Monte Carlo simulation has been performed for a magnesium ion in 18.45 mol% aqueous ammonia solution at 20 °C, using additive pairwise potential functions obtained from ab-initio calculations. The structural arrangement of the solvent molecules in the vicinity of the ion is discussed in terms of radial distribution functions and average molecular orientations. It was found that the first solvation shell of the ion consists of four water and three ammonia molecules, and the second shell of nine water and five ammonia molecules.

scholarly journals MONTE CARLO SIMULATION OF I-, Br-, AND Cl- IN WATER USING AB INITIO PAIR POTENSIAL FUNCTIONS

2010 ◽  
Vol 7 (2) ◽  
pp. 154-159
Author(s):  
Harno Dwi Pranowo
Keyword(s):  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Ab Initio ◽  
Coordination Number ◽  
Radial Distribution ◽  
Pair Potential ◽  
Solvation Shell ◽  
Distribution Functions ◽  
Basis Set ◽  
Radial Distribution Functions

Monte Carlo simulations were performed for I-, Br- and Cl-, in water using ab initio pair potential. The systems consisting of one anion in 215 solvent molecules have been simulated at 298 K. Anion-water pair potentials have been newly developed based on ab initio calculations of split valence basis set plus polarization quality. The structure of the solvated ion is discussed in terms of radial distribution functions, coordination number and pair potential distribution. Structural properties were investigated by means of radial distribution functions and their running integration numbers, leading for the first solvation shell to an average 12.60 H2O around I- with I--O distance of 3.74 Å and I--H distance of 2.86 Å, 11.84 H2O around Br- with Br--O distance of 3.40 Å and Br--H distance of 2.42 Å, and 10.68 H2O around Cl- with Cl--O distance of 3.20 Å and Cl--H distance of 2.24 Å, respectively. The structure of the water-anion complexes are agreed with dipole orientation. Pair energy distribution of hydrated anions showed that the pair interaction energy are increase from I-, Cl-, to Br-, namely, -6.28, -9.98 and -13.67 kcal/mol, respectively. The coordination number distribution analysis for the first solvation shell of the all hydrated anions indicated a high exchange rate for the first solvation shell ligands.   Keywords: Monte Carlo simulation, halogen anion, ab initio

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