IMPROVED CAEDMON PROGRAM FOR THE ADSORPTION-ISOTHERMS OF HETEROGENEOUS SUBSTRATES

The numerical analysis of physical adsorption isotherms developed by Ross and Morrison [Surface Sci. 52, 103 (1975)] designated CAEDMON (Computed Adsorptive Energy Distribution in the MONolayer), has been improved by incorporating well-established optimization techniques for which uniqueness and convergence criteria exist. The techniques include Dantzig's simplex method for linear programming, a modification of the systematic overrelaxation (S.O.R.) algorithm, Lemke's complementary pivot algorithm, and a nonnegatively constrained linear least squares algorithm. The mathematical bases and the application of these methods are discussed. © 1979.