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- W2186258688 abstract "Predictions of the behavior of chemical systems are typically carried out in industry using the tools of macroscopic thermodynamics; these often involve predictions of the phase and compositional properties of complex multi-phase reacting systems. Mathematically, these often involve nonlinear programming problems exhibiting multiple optima. In recent times, alternative approaches have been devised based on molecular-level descriptions of the systems involved. These approaches are typically implemented by means of computer simulations involving the order of 1000 molecules in a cubic volume element subject to periodic boundary conditions. The system properties are calculated either by means of averages over the system dynamics, or by means of averages over certain Markov Chain processes. This talk will give an overview of the macroscopic and microscopic approaches, with emphasis on recent progress in the latter. Dr. Smith will also speak at the Pi Mu Epsilon banquet later that evening. The title of his talk will be Computational Science: A New Method of Scientic" @default.
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- W2186258688 date "2003-01-01" @default.
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- W2186258688 title "Macroscopic and Molecular-level Modeling of Chemical Phenomena" @default.
- W2186258688 hasPublicationYear "2003" @default.
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