Second virial coefficient calculation.


by
Pasut Ratanabanangkoon, Summer '96


Using Fortran90, a program was written to calculate the second virial coeffient of diatomic molecules using the Lennard Jones energy potential. The programming aspect could be divided into the following topics :

  • Method of Calculation and programing.

  • The Actual Fortran90 code.

  • Testing and optimizing the code.

  • Future Improvements to the program.

  • References.

    The objective is to be able to calculate the second virial coeffient for a molecule when given set of parameters (namely epsilon and sigma) which would then be used to compare with other sources such as the experimental data or values from the Gibbs simulation data. To run the program, the input and the executable file must be in the same directory. Then, just simply run the executable file.
    The program was applied to several diatomic molecules including :

  • Fluorine

  • Ethane

  • Nitrogen

  • Oxygen

  • Chlorine


    The second virial coeffients (B2) were calculated at different temperatures. For each type of molecules, two sets of B2 were calculated, one using the parameters epsilon/k and sigma obtained from [3] and the other used the fitted values obtained from the Gibbs simulation.

    Back to the Gibbs Homepage.