Surface Chemistry Modeling
Understanding the fundamental interactions that occur between chemical agents and various surfaces is critical to the development of effective decontamination, individual protection, and collective protection methodologies. This understanding is also critical to improving chemical agent sensor design strategies. Our approach to gaining this understanding capitalizes on a multi-scale modeling approach for elucidating and predicting the fundamental interactions (sorption, chemical reactivity) between chemical agents and operationally relevant surfaces. Theoretical methods, employing state-of-the-art computational chemistry/quantum chemistry and molecular dynamics models, are being developed to provide DoD with a methodology that can be used to understand and predict the tendency for interaction. This new capability has potential applicability in evaluating new and proposed decontamination approaches, protection strategies, and sensor design; it can also provide improved fundamental knowledge base for understanding agent fate in the environment.
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