Can the Dynamics of a Tracer Particle be Enhanced by Tuning its Solvation Shell Structure?

Monday, April 27, 2009: 10:30 AM
Room 6 (Tampa Convention Center)
Gaurav Goel1, James Carmer1, William P. Krekelberg1, Vincent K. Shen2, Jeffrey Errington3, Venkat Ganesan1 and Thomas M. Truskett4, (1)Department of Chemical Engineering, The University of Texas at Austin, Austin, TX, (2)Physical and Chemical Properties Division, NIST, Gaithersburg, MD, (3)Chemical & Biological Engineering, University of Buffalo, Buffalo, NY, (4)Department of Chemical Engineering and Institute for Theoretical Chemistry, The University of Texas at Austin, Austin, TX

We explore via molecular simulations the correlation between self-diffusivity and partial excess entropy of a tracer particle in a hard-sphere like colloidal fluid. We then use a classical density functional theory (DFT) to obtain tracer-particle interactions that increase the partial excess entropy of the tracer by changing the tracer-particle pair correlation function. Finally, we show that interactions between a polymer coated tracer particle and an uncoated particle can be mapped approximately on the potential obtained above using DFT. We then explore the dynamics of a tracer particle with these two sets of interactions via molecular dynamics simulations.

Extended Abstract: File Not Uploaded
See more of this Session: Thermodynamics and Phase Equilibria
See more of this Group/Topical: Engineering Sciences and Fundamentals