COLL 112 |
| Reactions occurring at mineral-water interfaces influence a number of fundamental chemical processes, yet are poorly understood. Estimates of the rates of these processes through experimental means are often hindered by variable mineral surface structures and a multitude of reactive sites. One strategy to address this deficiency is to use computational models where a given reaction can be defined precisely. In this work, we use a variety of computational techniques to explore accurate prediction of kinetics. We begin with simple water exchange reactions and move to complicated crystal growth reactions. Progressively more accurate estimates are made on aqueous ions, molecular clusters and mineral-water interfaces. The overall observations include that a) a full solvent must be included for any realistic prediction of kinetics and b) solvent structure may influence kinetics of processes in ways that may not be readily apparent using metrics such as bond lengths. |
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The Physical Chemistry of Environmental Interfaces
2:00 PM-5:20 PM, Monday, April 7, 2008 Morial Convention Center -- Rm. 225, Oral
Division of Colloid & Surface Chemistry |