Modelling of Partial and Total Radial Distribution Functions of Amorphous Ni2B Using Reverse Monte Carlo Simulation

1991 ◽  
Vol 46 (1-2) ◽  
pp. 69-72 ◽  
Author(s):  
Läszlö Pusztai
Keyword(s):  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Radial Distribution ◽  
Metallic Glasses ◽  
Distribution Functions ◽  
Radial Distribution Functions ◽  
Reverse Monte Carlo ◽  
Reverse Monte Carlo Simulation ◽  
Novel Method ◽  
Initial Results

AbstractThe use of Reverse Monte Carlo simulation, a novel method of structural modelling, looks very promising for the case of metallic glasses. In this paper initial results are shown for glassy Ni2B, using experimental radial distribution functions as input information.

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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