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Adsorption integral equation via complex approximation with constraints: The Langmuir kernel
Author(s) -
Bushenkov Vladimir A.,
Ramalho J. P. Prates,
Smirnov Georgi V.
Publication year - 2000
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/(sici)1096-987x(200002)21:3<191::aid-jcc3>3.0.co;2-x
Subject(s) - fredholm integral equation , integral equation , mathematics , summation equation , riemann–stieltjes integral , kernel (algebra) , regularization (linguistics) , nyström method , integro differential equation , langmuir adsorption model , adsorption , mathematical analysis , quadratic equation , partial differential equation , riccati equation , chemistry , computer science , geometry , pure mathematics , artificial intelligence
The relationship between the measured adsorption isotherm and unknown energy distribution function is described by so‐called adsorption integral equation, a linear Fredholm integral equation of the first kind. We consider the case of the Langmuir kernel when the equation can be reduced to the Stieltjes integral equation. A new method for solving the Stieltjes equation is developed. The method is based on the ideas of complex approximation with constraints. The numerical algorithms constructed on the base of this method allow reduction of the problem under consideration to linear or linear‐quadratic programming problems. The method is compared with the usual regularization methods. The obtained results can be useful for the evaluation of the experimental adsorption energy distribution from experimental data. © 2000 John Wiley & Sons, Inc. J Comput Chem 21: 191–200, 2000