Simulation of preferential Cu2+ solvation in aqueous ammonia solution by means of Monte Carlo method including three-body correction terms

2000 ◽  
Vol 112 (9) ◽  
pp. 4212-4215 ◽  
Author(s):  
Harno D. Pranowo ◽  
Bernd M. Rode
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Method ◽  
Aqueous Ammonia ◽  
Ammonia Solution ◽  
Aqueous Ammonia Solution ◽  
Three Body ◽  
Correction Terms

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.

Kinetics of CO2 absorption in aqueous ammonia solution

2010 ◽  
Vol 4 (5) ◽  
pp. 729-738 ◽  
Author(s):  
Feng Qin ◽  
Shujuan Wang ◽  
Ardi Hartono ◽  
Hallvard F. Svendsen ◽  
Changhe Chen
Keyword(s):  
Aqueous Ammonia ◽  
Ammonia Solution ◽  
Co2 Absorption ◽  
Aqueous Ammonia Solution ◽  
Kinetics Of
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