1. Materials Computation Center, University of Illinois
Duane Johnson and Richard Martin, NSF DMR Multiscale Methods: Polymeric and Polyelectrolytic Materials
Erik Luijten (MatSE), student Lei Guo
Research Objectives: Computer simulation of soft-condensed 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.
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.
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)
1L. Guo and E. Luijten, Computer Simulation Studies in Condensed Matter Physics XVIII (2005) and Nano Letters (submitted, 2005)