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Seminars
Using Atomistic Simulations to Understand Structure-Property Relationships: Application to Ionic Liquids and Crystalline Nanoporous Materials
Edward J. Maginn
Department of Chemical and Biomolecular Engineering
University of Notre Dame, Indiana
When: Thursday, February 22, 2007
Time: 2:30 PM to 3:30 PM
Where: 1070 Duncan Hall
Abstract:
Given a sufficient understanding of the relationship between the structure and chemical constitution of a material and its resulting macroscopic properties, it should be possible to “design” materials for a given application. Most of the time, this understanding is acquired via experience and what might be called “chemical intuition”. Our research group is interested in developing models and computational tools that will enable property predictions to be made via direct atomistic-level simulation of the materials of interest. To do this, we develop potential functions (“force fields”) that describe interatomic energetics and then utilize these force fields in large scale classical simulations. We use molecular dynamics, Monte Carlo and combinations of these two techniques in the simulations. Besides being able to determine macroscopic properties, the simulations yield a wealth of information about the material at the atomistic level, which can lead to a much deeper understanding of how the properties depend on structure and composition.
In this talk, I will discuss our recent efforts at simulating ionic liquids and nanoporous crystalline materials. Ionic liquids are salts that in their pure state are liquid near ambient temperatures. They have many interesting and unique properties, including excellent solvation behavior, high thermal stability, and negligible vapor pressure. We are working with experimental collaborators to develop new ionic liquids that have properties tailored for several different energy and environmental applications. We have successfully computed thermodynamic and transport properties for a range of ionic liquids, and have made property predictions for new ionic liquids that still await experimental verification. The nanoporus materials we are interested in include zeolites, titanosilicates, and polyoxometalates. These materials are of great interest in diverse areas such as catalysis, separations, and environmental remediation. Currently, we are working with synthetic groups on developing new ion exchange materials that can be used to clean up legacy nuclear waste. We have computed the location of cations and water in these materials, and showed how ion exchange selectivity can be enhanced by making structural modifications to the materials.
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