Effects of Many-Body Interactions on the Preferential Solvation of Mg2+in Aqueous Ammonia Solution: A Born−Oppenheimer ab Initio QM/MM Dynamics Study

2001 ◽  
Vol 105 (43) ◽  
pp. 10559-10564 ◽  
Author(s):  
Anan Tongraar ◽  
Kritsana Sagarik ◽  
Bernd Michael Rode
Keyword(s):  
Ab Initio ◽  
Aqueous Ammonia ◽  
Preferential Solvation ◽  
Ammonia Solution ◽  
Aqueous Ammonia Solution ◽  
Many Body ◽  
Many Body Interactions

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

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