PHYS 623 |
| CO2 solvation is of particular interest to marine scientists and oceanographer studying the "sink" qualities of bodies of water and atmospheric deposition. Additionally, the atmosphere-ocean interface and subsequent modeling is not well understood. By determining a precise mechanism for aqueous CO2 solvation we obtain a theoretical standard for atmospheric deposition of inorganic carbon. Our goal is to obtain a DFT method that will model the kinetics of this solvation process as well as an ab-initio standard. The stretched electron densities of transition states are not typically well-represented by DFT and our group's efforts in design of novel DFT methods will be applied to this problem. We present results of CO2 solvation with explicit and implicit solvents, and with varying numbers of solvent molecules, at ab initio and DFT levels of theory. We show that current DFT methods are insufficient to model reaction kinetics and application of a novel two-electron DFT may be necessary. |
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Sci-Mix
8:00 PM-10:00 PM, Monday, April 7, 2008 Morial Convention Center -- Hall A, Sci-Mix
PHYS Poster Session - Physical Chemistry of Atmospheric Processes
Division of Physical Chemistry |