Molecular Modeling of Organic Molecule Desorption from Surfaces

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This research project, supported in the Analytical and Surface Chemistry Program, addresses the dynamics of high energy particle bombardment of organic surfaces, and the laser ablation of these systems. The computational studies of this project focus on questions of angular distribution and identity of sputtered species, and in the case of the laser ablation simulations, also consider the possibility of excitation and relaxation processes in the desorption. Close interaction with experimentalists studying these processes is a hallmark of the computational studies being carried out here by Professor Garrison and her students at Pennsylvania State University. The detailed understanding of these processes is essential to the development of processing and analytical techniques in the semiconductor industry and in the analysis of biomaterials and organic interfaces. A detailed understanding of the dynamics of ion or photon induced desorption of organic species from organic thin films is necessary for the development of analysis tools in the electronic materials industry and for the design of biomaterials and biocompatible interfaces. One approach to developing this understanding is to simulate the processes computationally, and to search for insights into the processes based on these simulations. This is the goal of this research project.