Departamento de Física de la UEx

RFA in Mathematica (FILES)

 

 

 

In this page you can find some files related to our work:

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 multi-component 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 Boublík-Mansoori-Carnahan-Starling-Leland equation of state is used.

Here we give three Mathematica 3.0 notebooks:


The rational function approximation (RFA) method also allows us to obtain (approximate) analytical expressions for the cavity functions  and structure factors in a multi-component 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 Percus-Yevick 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:


Creative Commons License
RFA files in Mathematica by Santos Bravo Yuste is licensed under a Creative Commons Reconocimiento 3.0 España License.