Materials Computation Center

1
Materials Computation Center, University of
Illinois Duane Johnson and Richard Martin, NSF
DMR-0325939 Multiscale Methods Polymeric and
Polyelectrolytic Materials Erik Luijten (MatSE),
student Lei Guo
Research Objectives Simulation of soft-condensed
matter systems and complex fluids, mostly driven
by electrostatics (colloids, polyelectrolytes,
hydrogels, ). 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. Broader Impact Understanding polymer
translocation behavior is crucial for the design
of DNA sequencing devices and directly impacts
studies of polymer dynamics in 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)