Keith E. Gubbins
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W.H. Clark Distinguished University Professor
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Research |
Publications (2000-current) |
Our research program is aimed at understanding, at the molecular level, the behavior of nano-dimensional fluids and solids, and the influence of surface forces on such materials. Nano-porous materials (solid materials having pores of nanometer dimension), such as zeolites, activated carbons, silicas, etc., play a prominent role in chemical processing, particularly in separations and as catalysts and catalyst supports. Fluids confined in such porous materials possess many novel properties that can form the basis of future technologies, involving energy storage, novel reactions and separations, fabrication of small devices of molecular dimensions, etc. The underlying theme of our work is to develop molecular models which accurately describe the materials and systems of interest, and to use rigorous methods or statistical mechanics to determine the detailed properties and behavior of the system. Comparisons with experiment are used to check the models, but the ultimate goal is to use the simulations to carry out experiments that cannot be undertaken in the laboratory. Experimental studies complement the simulation work, and comparison of the two frequently leads to important new insights.
Current areas of research fall into three areas. The first is that of modeling and understanding the fabrication of the nano-porous material itself. We are interested in understanding why a particular morphology occurs for a certain material. We have developed a good understanding of this process for glasses, silicas, and carbon nanotubes, for example, but for other materials, such as activated carbons, the fabrication process is poorly understood. The second area is the influence of confinement in porous media on physical processes, such as selective adsorption from mixtures, phase transitions, and diffusion. The third area is the effect of confinement on chemical reactions and reaction rates. Students working in this area will develop expertise in molecular modeling and molecular simulation, including parallelization on large national supercomputers, as well as in complementary experimental techniques.
