Clean Technology 2008
R. Mukherjee, A. Palazoglu, J.A. Romagnolia
Louisiana State University, US
surface morphology, density functional theory, multi-resolution characterization
Structures and property of surface are very important in different chemical, physical and biological process. The interaction between the reactant molecules (adsorbate) and the surface are important in the performance of the catalyst. Surface with different structures will have different surface characteristics. A first principle density functional theoretical (DFT) calculation is generally used to find the activation energy. Wavelet transformation of the molecular surface matrix can be used to reveal different statistical properties of the surface morphology. The goal of this work is to model the catalyst surface with first principle molecular simulation and characterize the surface with multi-resolution wavelet transformation to find the relation between values of surface characterizing parameters and surface energy associated with it.