The
overall philosophy of the group research is to model realistically the
reactions and interactions of molecules at surfaces with two emphases.
First, we want the model to be sufficiently accurate so that direct
comparisons to experimental data can be made. Second, the models should
yield microscopic pictures not available from experimental data. When
both of these conditions are met, then it has been possible to suggest
new experiments to perform. Recently, the group has been developing
coarse-grained mesoscopic models in order to expand the time and length
scale of both the ablation and sputtering simulations
Specific modeling projects include as follows: UV
laser irradiation and O atom bombardment of poly (methyl methacrylate).
Development of coarse-grained methodology to describe wide-spread photo
induced chemical reactions. Applications include drilling holes in
polymers and the eye surgery, LASIK. Energetic cluster
bombardment of solids. Development of simple models to describe the
mesoscale phenomena. Direct comparisons are made to data from secondary
ion mass spectrometry (SIMS) experiments. Massive cluster
impact of solids. Applications include the mass spectrometric approach,
DESI, that can operate under ambient conditions. Hydrogen
bonding interactions of water on hydroxylated silica surfaces are
studied using molecular dynamics simulations to address issues related
to silica-water surface chemistry and dissolution. A large set of
silica surfaces are generated along several low miller index planes,
and based on the polymeric states of surface silicon atoms and the
topological features of the arrangement of the surface hydroxyls the
surface properties are explored. Cyberinfrastructure tools are
being developed to access databases and digital libraries for
environmental kinetics. The goal of our efforts is the development of
software to collect, analyze, and distribute data to scientists working
on environmental chemistry problems.
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