Examples of the Role of P in Environmental Chemistry: Lessons from Density Functional Theory Modeling.

The connection between large scale environmental processes and molecular properties is critical to understanding and managing contaminants, but the complexity of natural systems makes it difficult to scale scientific research over orders of magnitude in the spatial and temporal domains. Collaboration among scientists working at different scales is key to identifying information that can be transferred across the various levels of natural processes. This talk will focus on studies in computational chemistry that have been designed to address questions generated by field and laboratory observations. Myriad techniques exist to simulate environmental chemistry. Verifying the accuracy of these simulations against experimental observables helps to build confidence in the model results and utilize the molecular-scale results to the real world. Examples of this approach are discussed related to the adsorption behavior of phosphorous-bearing compounds such as phosphate, glyphosate and nucleic acids.