A multi-resolution multi-scale computational approach for characterization and analysis of nanostructured surfaces

Document Type

Conference Proceeding

Publication Date

1-1-2009

Abstract

Structures and property of surfaces are very important in different chemical, physical and biological processes. Understanding the surface characteristics in the microscopic level is essential in order to relate the surface characteristics to the performance of the product. Relation of product performance with surface characteristics helps to improve the product performance through optimizing the manufacturing process. Spatial distribution of surface features which defines the surface characteristics can be captured by the multi-resolution capabilities of wavelet transforms (WT) that can provide not only frequency localization but also spatial localization, of feature signatures. A multiscale molecular simulation can help to investigate the physical and chemical mechanism in the surface. Together with the multi-resolution surface feature analysis, the multiscale molecular simulation will give a better understanding of the surface phenomena and its relation with the performance matrices. In this paper we discuss the application of this approach for surface characterization of Rh(111) in the adsorption desorption of CO. The adsorption on the surface depends on its crystal lattice structures and the presence of defects. In the atomic level a first principle density functional theory (DFT) calculation is used to find the adsorption energy. In the mesoscopic level a kinetic Monte Carlo (KMC) model of the surface is used to simulate the temperature programmed desorption (TPD) from the surface. The on-top adsorption energy increases with surface defects in the form of vacancies which shins the peak maximum of TPD to a higher temperature. To characterize the surface, fractal dimension of the crystal surface is found using wavelet transformation. The fractal dimension of the surface increases with presence of vacancies. © 2009 Elsevier B.V. All rights reserved.

Publication Source (Journal or Book title)

Computer Aided Chemical Engineering

First Page

1761

Last Page

1766

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