Adsorption integral equation via complex approximation with constraints: kernel of general form

✍ Scribed by Vladimir A. Bushenkov; J. P. Prates Ramalho; Georgi V. Smirnov

• Publisher: John Wiley and Sons
• Year: 2001
• Tongue: English
• Weight: 149 KB
• Volume: 22
• Category: Article
• ISSN: 0192-8651
• DOI: 10.1002/jcc.1066

✦ Synopsis

Abstract

For the monolayer adsorption on a homogeneous surface, including arbitrary range lateral interactions, the isotherm can be written as a power series of the Langmuir isotherm. If this isotherm is used as the kernel in the adsorption integral equation, this integral equation can be solved in an analytical form. Because the global isotherm is usually known as a set of experimental values, the use of a numerical method is inevitable. A new numerical method for solving the adsorption integral equation with a kernel of general form is developed. It is based on recent results concerning the structure of the local isotherm and on the ideas of complex approximation with constraints, and allows reduction of the problem under consideration to a linear‐quadratic programming problem. Results of numerical experiments are presented. The method can be useful for the evaluation of the adsorption energy distribution from experimental data. © 2001 John Wiley & Sons, Inc. J Comput Chem 22: 1058–1066, 2001