Monte Carlo simulation of the effects of adsorption on interparticle forces

1980 ◽  
Vol 33 (2) ◽  
pp. 231 ◽  
Author(s):  
JE Lane ◽  
TH Spurling
Keyword(s):  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Liquid Phase ◽  
Degrees Of Freedom ◽  
Distribution Functions ◽  
Radial Distribution Functions ◽  
Monte Carlo Simulation Study ◽  
Interparticle Forces ◽  
Surface Transition ◽  
New Type

A Monte Carlo simulation study of the force between two adsorbing walls is described. The adsorbate is in equilibrium with either a bulk gas or a liquid phase. The force is correlated with the adsorption, singlet and radial distribution functions, all of which vary with the distance of separation of the walls, when this is of the order of a few atomic diameters. When the bulk phase is a gas, a new type of surface transition occurs in which the distance of wall separation is one of the determining degrees of freedom.

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.

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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