Surface distribution functions-virial expansions

1977 ◽  
Vol 30 (3) ◽  
pp. 465 ◽  
Author(s):  
TH Spurling ◽  
JE Lane
Keyword(s):  
Monte Carlo ◽  
Partition Function ◽  
Radial Distribution ◽  
Distribution Functions ◽  
Radial Distribution Functions ◽  
Grand Partition Function ◽  
Surface Distribution ◽  
Monte Carlo Calculations ◽  
Virial Series

The grand partition function for the system of a gas interacting with a solid has been expanded as a virial series. Singlet and radial distribution functions derived from this have been calculated for the krypton/graphite interface and the results compared with those of recent Monte Carlo calculations. The implication of the results for the interpretation of experiments is discussed.

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.

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.

Monte Carlo simulation of isopentane glass

1985 ◽  
Vol 400 (1818) ◽  
pp. 61-73 ◽  
Keyword(s):  
Monte Carlo ◽  
Radial Distribution ◽  
Glassy State ◽  
Distribution Functions ◽  
Intermolecular Potential ◽  
Radial Distribution Functions ◽  
Angle Distribution ◽  
Geometrical Factors ◽  
Experimental Values ◽  
Energy Distribution Functions

Monte Carlo calculations on liquid and glassy isopentane have been performed by using transferable intermolecular potential functions (t. i. ps). Thermodynamic properties, radial distribution functions, coordination number distributions, etc., calculated for the liquid are in reasonable agreement with the experimental values. By quenching the liquid, we have obtained the glass-transition temperature from the temperature variation of intermolecular energy, volume and the heat of vaporization. Radial distribution functions suggest a structure of the glass primarily influenced by geometrical factors and with no preference for any particular orientation ; the peak around 4.0 Å (1 Å = 10 -10 m = 10 -1 nm) between the more exposed carbon atoms seems to be the characteristic of densely packed hydrocarbons. The histogram of the nearest-neighbour distribution shows a shift towards higher coordination in the glassy state. Interesting differences are found between the liquid and the glass in the dimerization energy and bonding energy distribution functions. Narrower distribution is found on vitrification in the dihedral angle distribution function for rotation around the central C–C bond.

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