COMP 109 |
| We have developed a first principles approach to predict the response of sensing materials to selected analytes. Material candidates are identified by calculating binding energies between sensing materials and target analytes. This approach provides a theoretical approach to screening sensor materials, where experiment is used for confirmation at the end of the screening process. This method was used to select materials to detect parts per-billion (ppb) concentrations of vapor phase SO2 and elemental Hg. The screening methodology involves calculating binding energies between organic groups which could be a part of a polymer chain and the analyte. Interaction energies are calculated using quantum mechanics, B3LYP and X3LYP flavors of Density Functional Theory. To validate the QM findings, materials containing selected chemical functionalities have been tested in the laboratory, and the experimental results compared with calculated results. Results of this comparison shows good correlation between predicted response and experimental response. |
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Bold Predictions in Theoretical Chemistry: A Poster Session in Honor of One of the Boldest, Bill Goddard, on the Occasion of his 70th Birthday
7:30 PM-9:30 PM, Sunday, August 19, 2007 BCEC -- Exhibit Hall - B2, Poster
Division of Computers in Chemistry |