Nano
Porous
Carbon
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UD
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Copyright © 2002
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Group Meeting: Wednesday, May 15, 2002
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Minutes
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Documents/Presentations
Jan Boshoff |
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We've successfully implemented an improved model for atactic polypropylene. Shown here are the results from a rotational isomeric state analysis of polypropylene for a united atom description vs. the improved model. The improved model explicitly accounts for hydrogen atoms on the polymer backbone, providing the necessary energy barriers against some rotational states and consequently improving the accuracy of the chain conformational statistics and backbone dynamics. Good agreement is found between the calculated and experimental X-Ray diffraction pattern, suggesting that the model accurately represents the structure of bulk atactic polypropylene.
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Raphaël Pesché |
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An analysis of the space-time correlations by means of the self van Hove functions for N2 and O2 in schwarzites (C168 and P216) and in the NPC, reveals two diffusive Gaussian mode: a slow mode and a diffusive mode. The slow mode in the NPC corresponds to a trapped fraction of the penetrants.
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