|
|
|
Seminars
Development and Using Atomistic Simulation Methods to Understand Structure-Property Relationships for Ionic Liquids
Edward J. Maginn
Department of Chemical and Biomolecular Engineering
University of Notre Dame, Notre Dame, Indiana
When: Thursday, October 18, 2007
Time: 2:30 PM to 3:30 PM
Where: 1070 Duncan Hall
Abstract:
Ionic liquids are a relatively new class of materials that have generated strong interest from academic and industrial researchers over the past few years. They are defined as pure salts that are liquid near ambient conditions. They can have many interesting properties such as negligible vapor pressure, excellent solvation power for polar, aromatic and polymeric materials, high thermal stability and an extremely wide liquidus range. As salts, they are also conductive and have been shown to have superior lubrication and catalytic properties. It has been estimated that over 108 different compounds could be made into ionic liquids. While this chemical diversity offers many opportunities for designing new materials with desired properties, there are far too many choices to do this in a purely experimental approach. Predictive tools are needed that can link physical properties to chemical structure.
Our group develops and applies powerful atomistic-level simulation methods to study the underlying physical chemistry of ionic liquids. The goal of this work is to be able to understand and predict how the chemical constitution and structure of ionic liquids governs the resulting physical properties of these unique materials. In this talk, I will discuss how we go about conducting atomistic simulations of ionic liquids. I will also describe several new simulation techniques that we have developed which enable us to compute properties of ionic liquids that, up to now, were beyond the capabilities of standard simulation methods. These include melting points, crystal polymorph stability, thermal conductivity, viscosity, and gas solubility. I will then show how we are using this information in collaboration with experimental collaborators to design new ionic liquids with properties tuned for a variety of energy and environmental applications.
|
|
