NAMS 2002 Workshop - ICOM 2008

EMS Barrer Prize – 3
Thursday July 17, 9:55 AM-10:20 AM, Maui
Molecular Simulations of Membrane Transport Processes
N. van der Vegt (Speaker), Max Planck Institute for Polymer Research, Mainz, Germany -
vdervegt@mpip-mainz.mpg.de
In my talk I will discuss the use of molecular models in computer simulations of
membrane transport processes. Detailed models, which include nearly all
atomistic degrees of freedom, as well as less detailed, coarse-grained models, in
which several covalently linked atoms are lumped together into a single
interaction site, will be introduced. I will illustrate how these models can be used
in multiscale polymer simulations spanning a wide range of time and length
scales. These simulations permit describing relaxed (equilibrated) polymer
morphologies on length scales up to 0.1-1 micrometer and in a second step to
"zoom-in" down to Angstrom-scale resolution if atomistic details need to be
further understood. I will emphasize future perspectives for membrane transport
modeling by invoking this multiscale simulation approach. The examples
discussed in my talk include thin-layer protective coatings on a solid substrate;
predictive modeling of residual monomer diffusion in molten polystyrene with
coarse-grained models; and solubility of bulky penetrant molecules in large-size
simulation volumes of bulk polycarbonate calculated by means of fast-growth
thermodynamic integration.