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Materials Computation Center, University of Illinois Duane Johnson and Richard Martin, NSF DMR-03-25939 Multiscale Methods: Polymeric and Polyelectrolytic Materials Erik Luijten (MatSE), student Lei Guo Research Objectives: Computer simulation of softcondensed matter systems and complex fluids, mostly driven by electrostatics. Example materials include colloids, polyelectrolytes, and hydrogels, which are used in systems as diverse as drug delivery devices and photonic-bandgap materials. z x,y Fdriving Broader Impact: Understanding polymer translocation behavior is crucial for the design of DNA sequencing devices and directly impacts studies of polymer dynamics in pores and other confined geometries. Outreach: Luijten organized an MCC/CECAM sponsored workshop on “Novel Simulation Methods for Soft Condensed Matter Systems” (Lyon, June 2004) and a workshop on “Polymer simulation with DL_POLY” (Oak Ridge, August 2004) Approach: Monte Carlo and molecular dynamics techniques of particle-based, coarse-grained models. Significant Results: Translocation of polymers through nanopores1 has been shown to exhibit a specific crossover from equilibrium to nonequilibrium behavior. This explains recent experimental findings on DNA translocation through solid-state nanopores, which in turn are a model system for understanding transport of DNA through cell membranes. Bead-spring Chain Periodic Boundary Conditions d = 2 Membrane Langevin Thermostat 310 Simulation Box 4 (b) 110 trans 4 trans 110 N N 2 3 (a) 2 310 10 N 100 1L. 400 Guo and E. Luijten, Computer Simulation Studies in Condensed Matter Physics XVIII (2005) and Nano Letters (submitted, 2005) MCC website: http://www.mcc.uiuc.edu ©Board of Trustees University of Illinois