Analysis of an industrial adsorption process based on ammonia chemisorption: model validation

In this study, two one-dimensional first-principles models are developed to simulate an isothermal process where ammonia is adsorbed on a doped activated carbon. A single-scale LDF model and a multi-scale Fickian model. Both models are described by mass balance equations along with thermodynamic and kinetic relations. The modeling methodology is based on experimental measurements of ammonia adsorption isotherms and breakthrough fronts combined with a parameter estimability analysis and an identification method. The models are implemented and solved within COMSOL Multiphysics®. The Kolmogorov-Smirnov non-parametric test is used to statistically validate the predictions of the models. The results of the identified and validated multi-scale model using the fitted parameters show very good agreement with the experimental measurements. This is confirmed by the performance indices such as the Pearson correlation coefficient, the mean-square error, the (modified) index of agreement and the chi-square error.