Computational Fluid Dynamics of Ferrofluids Lewis E. Wedgewood, Chemical Engineering Department

1. Computational Fluid Dynamics of Ferrofluids Lewis E. Wedgewood, Chemical Engineering Department Prime Grant Support: National Science Foundation, 3M Company Problem Statement and Motivation Brownian Dynamics Simulation of a Ferrofluid in Shear • Establish The Mechanical Properties And Microstructure of Ferrofluids Under Flow Conditions • Use Ferrofluids To Test New Theories Of Complex Fluids And The Relation Between Mircostructure And Flow Behavior • Use The Resulting Models And Understanding To Develop Improved Ferrofluids And New Applications Such Targeted Drug Delivery Key Achievements and Future Goals Technical Approach • Brownian Dynamics Simulations For Spherical And Slender Particles Is Used To Model The Microstructure Of Ferrofluids • LaGrange Multiplier Method Used To Satisfy Local Magnetic Field Effects • Computer Animation And Statistical Analysis To Characterize Particle Dynamics • Continuum Theory And Hindered Rotation Models To Model Mechanical Behavior • Improved Understanding Of The Behavior Of Ferrofluids Near Solid Boundaries And The Application Of Boundary Conditions • Established Relation Between Applied Magnetic Fields And Ferrofluid Microstructure • Development Of Constitutive Relations Suitable For Design Of New Applications • Verification Of Hindered Rotation Theory And The Transport Of Angular Momentum In Complex Fluids

2. Molecular dynamics simulation of chloride ion channels (CIC) Hongmei Liu, Cynthia Jameson and Sohail Murad, Chemical Engineering Department Prime Grant Support: US National Science Foundation Problem Statement and Motivation • Need for understanding transport of ions in biological membranes • Understand the conduction mechanism of chloride ions in simpler models of ClC. • Explain the permeation mechanisms of ions in such ClC ion channels. • Validate our models with the experimental results, and then extend studies to more complex systems. Technical Approach Key Achievements and Future Goals • Use molecular simulations to model the permeation of ions in chloride ion channels. • Examine the effects of the architecture of the tube surface on the water molecules in the tube. • Determine reorientation correlation times of water molecules of the first hydration shell of the ions in ion channels and in the bulk solution. • Explained the molecular basis of conduction mechanisms of ions in ClC. • Used this improved understanding to predict behavior of ions in ClC. • Used molecular simulation to explain the permeation mechanism of ions in ClC. • .