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用于描述吸附过程的新数值方法的计算机分析以及微孔结构参数识别的可靠性。

Computer analyses of new numerical methods for the description of adsorption process and the reliability of identification of microporous structure parameters.

作者信息

Kwiatkowski Mirosław

机构信息

Faculty of Fuels and Energy, AGH-University of Science and Technology, Al. Mickiewicza 30, 30-059, Krakow, Poland.

出版信息

J Mol Model. 2008 Mar;14(3):183-200. doi: 10.1007/s00894-007-0260-1. Epub 2008 Jan 25.

Abstract

The aim of this work was the computer analysis of numerical properties of the original mathematical method of the description of adsorption process and the reliability of the identification of structure parameters. The method is based on the theory of multilayer adsorption, the derivation and further theoretical discussion of which was presented in the author's earlier works. The following tasks were given special attention in this paper: the influence of the assumed structure parameters, the influence of the high-pressure section of adsorption isotherms and the influence of the number of simultaneously fitted adsorption isotherms on the quality of identification and the errors of microporous structure parameters. This research provides a basis for the evaluation of the reliability of the parameters calculated for real adsorption systems.

摘要

这项工作的目的是对描述吸附过程的原始数学方法的数值特性进行计算机分析,并对结构参数识别的可靠性进行分析。该方法基于多层吸附理论,作者早期的著作中已给出了该理论的推导及进一步的理论探讨。本文特别关注以下任务:假定结构参数的影响、吸附等温线高压段的影响以及同时拟合的吸附等温线数量对识别质量和微孔结构参数误差的影响。该研究为评估实际吸附系统计算参数的可靠性提供了依据。

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