Transcript Materials Computation Center

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
Simulation Box
4
310
(b)
trans
N
4
110
trans
N
2
3
110
(a)
2
31010
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
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