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Confinement Effects on Structure and Dynamics of a Supercooled Hard-Sphere Mixture

Tuesday, November 18, 2008: 4:30 PM
Room 105-A (Pennsylvania Convention Center)

Mark Pond, Department of Chemical Engineering, The University of Texas at Austin, Austin, TX
Gaurav Goel, Department of Chemical Engineering, The University of Texas at Austin, Austin, TX
William P. Krekelberg, Department of Chemical Engineering, The University of Texas at Austin, Austin, TX
Vincent K. Shen, Physical and Chemical Properties Division, NIST, Gaithersburg, MD
Jeffrey R. Errington, Chemical and Biological Engineering, University at Buffalo, Buffalo, NY
Thomas M. Truskett, Department of Chemical Engineering and Institute for Theoretical Chemistry, The University of Texas at Austin, Austin, TX

The transport properties of a variety of bulk and confined equilibrium fluids show a simple, quasi-universal correlation to their structure [1,3]. However, recent studies have shown that diffusivity and viscosity of supercooled bulk fluids develop different couplings to structure [2]. Interestingly, this provides a structural interpretation for the breakdown of the Stokes-Einstein relationship. It has been shown that confinement shifts the onset of supercooled dynamics [4]. This leads to a number of open questions in regards to supercooled confined fluids. First, how does confinement affect the coupling between structure and dynamics? Second, does the Stokes-Einstein relationship break down, and if so can this be interpreted in terms of structure? In this work, we address these questions via molecular simulation and theory.

[1] – Y. Rosenfeld, Phys. Rev. A 15, 2545 (1977).

[2] - W. P. Krekelberg, J. Mittal, V.Ganesan and T. M. Truskett, The Journal of Chemical Physics 127, 044502 (2007).

[3] - J. Mittal, V. K.Shen, J. R. Errington and T. M. Truskett, The Journal of Chemical Physics 127, 154513 (2007).

[4] - C. R. Nugent, K. V. Edmond, H. N. Patel and E. R. Weeks, Physical Review Letters 99, 025702 (2007).

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See more of this Session: Transport Processes In Nanoscale Systems II
See more of this Group/Topical: Engineering Sciences and Fundamentals