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Simulated Spectroscopy of Guests Absorbed in Zeolitic Solids

Amy Bug
November 19, 1999
The introduction of guest atoms into porous, host solids has applications to industrial processes like chemical catalysis, the storage of gaseous fuels, and the fabrication of materials with novel mechanical and optical properties. Though some of these applications have been known for decades, detailed microscopic information on guest behavior has only recently begun to emerge. Much of the progress has been accomplished by a close interplay between experimental spectroscopies and computer simulation studies. This talk will discuss two particularly versatile guests, molecular hydrogen and positronium, within aluminosilicate (zeolite) solids. In our lab, Pseudospectral methods and Path Integral simulations allow us to simulate the results of optical, neutron, and positron annihilation spectroscopies.

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