Day 2: Monday morning, September 4, 2006

Session 2 Multiscale modeling and molecular simulations
Chair: T. Tzavaras

08:00  Atomistic simulation of polymers with a non-linear molecular architecture: Calculation of branch point friction and chain reptation time of an H-shaped polyethylene melt_»
N.Ch. Karayiannis^1,2, V.G. Mavrantzas^1,2
1 Department of Chemical Engineering, University of Patras, GR 26504, Greece
² Institute of Chemical Engineering and High-Temperature Chemical Processes (FORTH-ICE/HT), Patras GR 26504, Greece

08:25  Entanglements and Underlying Topology in Polymer Melts: from Atomistic Models to Entanglement Networks _»
C. Tzoumanekas^1,2, D.N. Theodorou^1
1 School of Chemical Engineering, National Technical University of Athens, 9 Heroon Polytechniou Street, Zografou Campus, Athens, 15780, Greece
² Dutch Polymer Institute (DPI), The Netherlands

08:50  Primitive Path Identification and Entanglement Statistics in Polymer Melts: Results from a Direct Topological Analysis on Atomistically Detailed Polyethylene Models_»
K. Foteinopoulou^1,2, N.Ch. Karayiannis^1,2, V.G. Mavrantzas^1,2, M. Kröger^3
1 Department of Chemical Engineering, University of Patras, GR 26504, Greece
² FORTH-ICE/HT, Patras GR 26504, Greece
³ ETH Zurich, Polymer Physics, Wolfgang-Pauli-Str. 10, CH-8093 Zurich, Switzerland

09:15  Multiscale Simulations of Chemically Complex Polymer Melts _»
K. Kamio¹, K. Moorthi¹, D.N. Theodorou^2
1 Mitsui Chemicals, Inc., Japan
² National Technical University of Athens, Greece

09:40  Hierarchical Modeling of Polystyrene: From Atomistic to Coarse-Grained Simulations_»
V. Harmandaris, N. van der Vegt, K. Kremer
Max-Planck-Institute for Polymer Research, D-55021 Mainz, Germany

10:05  Coffee break

10:20  AdResS for hybrid atomistic/coarse-grained molecular dynamics simulations _»
M. Praprotnik, L. Delle Site, K. Kremer
Max Planck Institute for Polymer Research, Mainz, Germany

10:45  Bridging time scale is amorphous glassy polymers_»
D. Tsalikis, G.C. Boulougouris, L. Peristeras, D.N. Theodorou
School of Chemical Engineering, National Technical University of Athens, Greece

11:10  Computer Simulation of Colloidal Electrophoresis _»
B. Dünweg, V. Lobaskin, K. Seethalakshmy-Hariharan, C. Holm
Max Planck Institute for Polymer Research, Mainz, Germany

11:35  Discussion
T. Tzavaras

12:05  Lunch

   Day 2: Monday afternoon, September 4, 2006

Session 3 Non-equilibrium thermodynamics and Molecular Dynamics
Chair: M. Kröger

14:00  A molecular dynamics study of the stress-optical behavior of a linear short-chain polyethylene melt under shear _»
C. Baig, B.J. Edwards, D.J. Keffer
Department of Chemical Engineering, University of Tennessee, Knoxville, TN 37996-2200, USA

14:25  Microscopic chaos in shear and elongational flows_»
F. Frascoli¹, D.J. Bernhardt (nee Searles)², B.D. Todd^1
1 Centre for Molecular Simulation, Swinburne University of Technology, PO Box 218, Hawthorn, Victoria 3122, Australia
² School of Science, Griffith University, Brisbane, Queensland 4111, Australia

14:50  Simulations of shear banding in paints_»
W.J. Briels, A. van den Noort
University of Twente, The Netherlands

15:15  Flow and Motion of Polymer Droplets on Polymer Brushes _»
M. Müller¹, C. Pastorino², K. Binder^2
1 Institut für Theoretische Physik, Georg-August Universität, D37077 Göttingen, Germany
² Institut für Physik, WA331, Johannes Gutenberg Universität, D55099 Mainz, Germany

15:40  A Generalized Hamiltonian-Based Algorithm for Rigorous Equilibrium Molecular Dynamics Simulation in the NVT, NpT, and μVT Ensembles _»
J. Santiago, D.J. Keffer, B.J. Edwards, C. Baig
University of Tennessee, Knoxville, TN 37996-2200, USA

16:05  Coffee break

16:20  Discussion
M. Kröger