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Modeling of Chemical Warfare Agents
Dr. Victor Bermudez, email@example.com
There is a critical need for a quantitative understanding of the interaction of chemical warfare agents (CWA's) with materials. Experimental work with real agents is extremely dangerous and, therefore, costly and time-consuming. Furthermore, because of the hazards involved, such work can be done only in a small number of specially-designed facilities. Ab initio quantum-chemical modeling is being used to study (safely and relatively cheaply) the adsorption of both CWA's and CWA simulants on oxide materials (primarily Al2O3 and SiO2). The goals are, first, to develop and test the necessary models. Secondly, the aim is to compare "side-by-side" the properties of simulants and real agents for the purpose of evaluating and improving the simulants. A third goal is a quantitative and microscopic understanding of how CWA's adsorb on prototypical oxides for the purpose of aiding in a "materials-by-design" approach to CWA detection, protection and remediation. Yet another objective is to evaluate the properties of "non-traditional" agents, i.e., modified versions of well-known CWA's. These are the CWA equivalents of "designer drugs", and quantum-chemical modeling allows such species to be studied before they have been synthesized or, worse yet, actually deployed.
This work makes use mainly of the Gaussian, ADF and Crystal software suites operating on various DOD supercomputers accessed under the High-Performance Computing Modernization Program (HPCMP).