Computational Studies of Liquid Water Interfaces
Dr. Liem X. Dang
Scientist, Physical Sciences Division
Pacific Northwest National Laboratory (PNNL), WA
I will present some of our recent work on the simulations of water and water-chlorinated hydrocarbon interfaces. The mechanistic properties associated with the water-exchange process around the aqueous ions, such as potentials of mean force, time dependent transmission coefficients, and the corresponding rate constants, were examined using transition rate theory, the reactive flux method, and Grote-Hynes treatments of the dynamic response of the solvent. The equilibrium properties of liquid-vapor and liquid-liquid interfaces (i.e. density profiles, surface tension, electrostatic properties, etc...) will be presented and discussed. With the use of the constrained molecular dynamics, the potential of mean force and the transport mechanism of ions across the interface are investigated. I may also discuss our recent progress on the understanding of ionic liquids and their applications.
Dr. Dang received his BS from Florida Institute of Technology in 1980 and a Ph.D. from the University of California, Irvine in 1985 under the guidance of Professor Max Wolfsberg. He was a postdoctoral fellow at the University of California, San Francisco and Visiting Scientist IBM Almaden Research Center, CA before joining the staff at PNNL in 1991. Presently, He is also an Adjunct Professor at The School of Chemical Engineering, University of Queensland, Australia and at the Department of Metallurgical Engineering, College of Mines and Earth Sciences, University of Utah.