RFA in Mathematica (FILES)
In this page you can find some files related to our work:

Mathematica notebooks related to the rational function approximation
(RFA) method for multicomponent mixtures of additive hard
spheres

Mathematica notebooks related to the rational function approximation
(RFA) method for multicomponent mixtures of additive sticky
hard spheres
As it's happily usual in science, you can use these notebooks freely;
you only have to give credit to the author if
you think this is suitable.
The rational function approximation
(RFA) method allows us to obtain (approximate) analytical
expressions for the radial distribution functions and structure factors
in a multicomponent mixture of additive hard
spheres [S. B. Yuste, A. Santos and M. López de Haro, J.
Chem. Phys., vol. 108, 3683 (1998) ] In this method, only contact values of the radial
distribution function and the isothermal compressibility are required and
thermodynamic consistency is easily achieved. The approach is simpler but
yields equivalent results to the Generalized Mean Spherical Approximation.
Calculations are presented in the next Mathematica programs for two binary
and a ternary mixture at high density in which the BoublíkMansooriCarnahanStarlingLeland
equation of state is used.
Here we give three Mathematica 3.0 notebooks:

The notebook alpha.nb
allows us to obtain the parameter "alpha" that leads to thermodynamic consistency
. The notebook alpha.ma
is the Mathematica 2.2 version.

The notebook rdf.nb
gives the radial distribution function according to the RFA method. The
Mathematica 2.2 version is rdf.ma

The notebook sq.nb
gives the structure factor. The version 2.2 is sq.ma.
The rational function approximation
(RFA) method also allows us to obtain (approximate)
analytical expressions for the cavity functions and structure factors
in a multicomponent mixture of additive sticky
hard spheres. [A.
Santos, S.B. Yuste and M. López de Haro, J. Chem. Phys., vol. 109, 6814
(1998)].
In its simplest implementation, the method yields the PercusYevick approximation.
In the next order, only contact values of the cavity functions and
the isothermal compressibility are required.
Here we give three Mathematica 3.0 notebooks:

The notebook alphaSHS.nb
allows us to obtain the parameter "alpha" compatible with prescribed values
of the isothermal susceptibility and cavity functions at contact. The notebook alphaSHS.ma
is the Mathematica 2.2 version.

The notebook yr_Gs.nb
allows us to evaluate the cavity function y_{i,j}(r) and the Laplace transform
G_{i,j}(s) of r*g_{i,j}(r) according to the RFA method. The
Mathematica 2.2 version is yr_Gs.ma

The notebook ycon_chi.nb
gives the contact value of the cavity functions and the isothermal susceptibility
as prescribed by several approximations . The version 2.2 is ycon_chi.ma.
RFA files in Mathematica by Santos Bravo Yuste is licensed under a
Creative Commons Reconocimiento 3.0 España License.