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Modelling of 3D Radial Distribution Functions with the Program Mathematica

F. Cuadros
W. Okrasinski
M. Sanchez-Sanchez
Journal / Anthology

Molecular Simulation
Year: 1998
Volume: 20
Page range: 223-237

Using the program Mathematica 2.o we have fitted the computer simulation data of the radial distribution function (RDF) for almost 700 states and five values of the Week-Chandler-Andersen (WCA) perturbative parameter for three-dimensional (#D) Lennard-Jones fluids. The fit has the form of the polynomial of tenth degree with respect to the interparticle distance. Applying the WCA theory to this fit we have calculated the difference between the pressures of the full and reference system. To test our fit we have compared the calculated differences with those ones obtained by molecular simulation data.

*Engineering > Chemical Engineering