I am working in the group of Prof Dr. M. Dolg since 02.04.2001 in SFB 408 project "Strukturgenerierung,Schwingungs- und Relaxationsdynamik von Keramiken und Gläsern" together with Prof. Dr. Christina Oligschleger , FH Rhein-Sieg Rheinbach. My research interests are mainly focused on modeling amorphized molecular sieves such as those derived from zeolites. Recently, various applications of partially crystalline forms derived from zeolites such as catalysis and storage of nuclear wastes, are proposed. Due to the lack of translational symmetry, standard experimental method have some limitation to derive a detailed picture of microscopic structure. We use theoretical techniques like molecular dynamics, which have become widely used tools to explore complicated amorphous systems. We have investigated structural properties like topology of network, internal surface area and effective pore radius which could be important factors for catalytic properties. Vibrational properties in crystalline system are well studied. However, in disordered system several unusual features adds to atomic vibrations like boson peak, localization of modes etc. As a consequence these exhibit unusual low-temperature thermodynamic properties. We studied these phenomena by numerical tool like molecular dynamics and normal-mode analysis. Apart from these I am also interested in studying electron correlation treatment for infinite systems.

Publications:

(Postdoc, Universität zu Köln; since May 1, 2002; SFB 408 project "Elektronenstrukturrechnungen zur Untersuchung amorpher kohlenstoffhaltiger Netzwerke CN und C₃O₂" since August 1, 2002)