Materials Computation Center

1
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
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)