Monte Carlo Simulation of Total Radial Distribution Functions for Interlayer Water in Li-, Na-, and K-Montmorillonite Hydrates

2000 ◽  
Vol 104 (19) ◽  
pp. 4642-4648 ◽  
Author(s):  
Sung-Ho Park ◽  
Garrison Sposito
Keyword(s):  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Radial Distribution ◽  
Distribution Functions ◽  
Radial Distribution Functions ◽  
Interlayer Water

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

scholarly journals Monte Carlo Calculations of the Radial Distribution Functions for a Proton?Electron Plasma

1965 ◽  
Vol 18 (2) ◽  
pp. 119 ◽  
Author(s):  
AA Barker
Keyword(s):  
Monte Carlo ◽  
Crystal Lattice ◽  
Radial Distribution ◽  
Lattice Theory ◽  
Electron Plasma ◽  
Distribution Functions ◽  
Radial Distribution Functions ◽  
Monte Carlo Calculations ◽  
Wide Range ◽  
General Method

A general method is presented for computation of radial distribution functions for plasmas over a wide range of temperatures and densities. The method uses the Monte Carlo technique applied by Wood and Parker, and extends this to long-range forces using results borrowed from crystal lattice theory. The approach is then used to calculate the radial distribution functions for a proton-electron plasma of density 1018 electrons/cm3 at a temperature of 104 OK. The results show the usefulness of the method if sufficient computing facilities are available.

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.

Optimised Cluster Theory for the Triangular Well Potential

1980 ◽  
Vol 35 (4) ◽  
pp. 412-414
Author(s):  
K. N. Swamy ◽  
P. C. Wankhede
Keyword(s):  
Monte Carlo ◽  
Radial Distribution ◽  
Hard Sphere ◽  
Distribution Functions ◽  
Radial Distribution Functions ◽  
Sphere Diameter ◽  
Cluster Theory ◽  
Monte Carlo Calculations ◽  
Triangular Well Potential

Abstract The optimised cluster theory of Andersen and Chandler has been applied to calculate the radial distribution functions of a triangular well fluid with the width a the hard sphere diameter The results agree well with Monte Carlo Calculations of Card and Walkley.

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