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THE INTEGRATED USE OF COMPUTATIONAL CHEMISTRY, SCANNING PROBE MICROSCOPY, AND VIRTUAL REALITY TO PREDICT THE CHEMICAL REACTIVITY OF ENVIRONMENTAL SURFACES
Citation:
Bailey, G W. AND P. Sawunyama. THE INTEGRATED USE OF COMPUTATIONAL CHEMISTRY, SCANNING PROBE MICROSCOPY, AND VIRTUAL REALITY TO PREDICT THE CHEMICAL REACTIVITY OF ENVIRONMENTAL SURFACES. Presented at 221st American Chemical Society National Meeting, San Diego, CA, April 1-5, 2001.
Impact/Purpose:
Elucidate and model the underlying processes (physical, chemical, enzymatic, biological, and geochemical) that describe the species-specific transformation and transport of organic contaminants and nutrients in environmental and biological systems. Develop and integrate chemical behavior parameterization models (e.g., SPARC), chemical-process models, and ecosystem-characterization models into reactive-transport models.
Description:
In the last decade three new techniques scanning probe microscopy (SPM), virtual reality (YR) and computational chemistry ave emerged with the combined capability of a priori predicting the chemically reactivity of environmental surfaces. Computational chemistry provides the capability to study the chemical structure, dynamic behavior, and calculate the binding energies of environmental surfaces for chemical contaminants. SPM provides the capability at the atomic scale of resolution to investigate the structure and morphology of environmental surfaces and surface complexes. YR software and animated computer graphics enhance our capability to visualize and interpret 3-D structures and surfaces. We will present SPM images and YR graphics of muscovite, rutile, lignin, lignin-carbohydrate complexes, cyclodextrins, organo-mineral aggregates, and the outcome of molecular mechanical conformational calculations and molecular dynamics and ab initio simulations of these surfaces and of pesticide-organo-mineral aggregate interactions.