Three-body distribution functions in hard sphere fluids. Comparison of excluded-volume-anisotropy model predictions and Monte Carlo simulation

1997 ◽  
Vol 107 (17) ◽  
pp. 6831-6838 ◽  
Author(s):  
Dor Ben-Amotz ◽  
Argyroula Stamatopoulou ◽  
B. J. Yoon
Keyword(s):  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Hard Sphere ◽  
Distribution Functions ◽  
Excluded Volume ◽  
Body Distribution ◽  
Model Predictions ◽  
Anisotropy Model ◽  
Three Body

Approximation of the structure factor for nonspherical hard bodies using polydisperse spheres

2013 ◽  
Vol 46 (4) ◽  
pp. 1008-1016 ◽  
Author(s):  
Steen Hansen
Keyword(s):  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Size Distribution ◽  
Structure Factor ◽  
Spherical Symmetry ◽  
Approximate Expression ◽  
Moderate Deviation ◽  
Distribution Functions ◽  
Distance Distribution ◽  
Excluded Volume

A new method for approximation of the structure factor for nonspherical hard bodies is suggested. It is shown that for moderate deviation from spherical symmetry the structure factor may be approximated by the structure factor for a size distribution of spheres. The distribution of spheres should be selected to give agreement between the excluded volume distance distribution functions for the two cases. As the excluded volume distance distribution may be calculated by Monte Carlo simulation for any particle and as a semi-analytical expression exists for the excluded volume distance distribution of a size distribution of spheres, it should be possible to apply the method to any shape of molecule. For ellipsoids of axial ratios between 0.5 and 2.0 a simple approximate expression is given for the parameters of the matching size distribution.

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

Estimating Weights of Evaluation Factors on Basis of Monte Carlo Simulation

2012 ◽  
Vol 268-270 ◽  
pp. 1735-1740
Author(s):  
Yan Fei Tian ◽  
Li Wen Huang
Keyword(s):  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Random Process ◽  
Stochastic Simulation ◽  
Research Work ◽  
Simulation Method ◽  
Distribution Functions ◽  
Probability Process ◽  
Evaluation Work

Although the value of factor weight in an evaluation work is deterministic, the solving process is random, so connection between weight solution with digital characteristics or distribution functions of specific random variables or random process could be build. Using stochastic simulation method to get a lot of random solutions to the problem, expectation of the random solutions can be used as a estimation solution. On basis of idea of Monte Carlo simulation, this paper analyzed the probability process of calculating factor weight, and provided the procedures of estimating factor weight by means of Monte Carlo simulation. Through discussion and example in this paper, feasibility and validity of this method were proved, which may make foreshadowing for follow-up research work.

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.

Modeling Recrystallization in Aluminum Using Input from Experimental Observations

2007 ◽  
Vol 558-559 ◽  
pp. 1057-1061 ◽  
Author(s):  
Abhijit P. Brahme ◽  
Joseph M. Fridy ◽  
Anthony D. Rollett
Keyword(s):  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Aluminum Alloys ◽  
Grain Boundary ◽  
Microstructural Evolution ◽  
Nearest Neighbor ◽  
Electron Back Scatter Diffraction ◽  
Effect Of Temperature ◽  
Model Predictions ◽  
Boundary Properties

A model has been constructed for the microstructural evolution that occurs during the annealing of aluminum alloys. Geometric and crystallographic observations from two orthogonal sections through a polycrystal using automated Electron Back-Scatter Diffraction (EBSD) were used as an input to the computer simulations to create a statistically representative threedimensional model. The microstructure is generated using a voxel-based tessellation technique. Assignment of orientations to the grains is controlled to ensure that both texture and nearest neighbor relationships match the observed distributions. The microstructures thus obtained are allowed to evolve using a Monte-Carlo simulation. Anisotropic grain boundary properties are used in the simulations. Nucleation is done in accordance with experimental observations on the likelihood of occurrences in particular neighborhoods. We will present the effect of temperature on the model predictions.

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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