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

08:25  Entanglements and Underlying Topology in Polymer Melts: from Atomistic Models to Entanglement Networks _»
C. Tzoumanekas^1,2, D.N. Theodorou

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

09:15  Multiscale Simulations of Chemically Complex Polymer Melts _»
K. Kamio, K. Moorthi, D.N. Theodorou

09:40  Hierarchical Modeling of Polystyrene: From Atomistic to Coarse-Grained Simulations_»
V. Harmandaris, N. van der Vegt, K. Kremer

10:05  Coffee break

10:20  AdResS for hybrid atomistic/coarse-grained molecular dynamics simulations _»
M. Praprotnik, L. Delle Site, K. Kremer

10:45  Bridging time scale is amorphous glassy polymers_»
D. Tsalikis, G.C. Boulougouris, L. Peristeras, D.N. Theodorou

11:10  Computer Simulation of Colloidal Electrophoresis _»
B. Dünweg, V. Lobaskin, K. Seethalakshmy-Hariharan, C. Holm

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

14:25  Microscopic chaos in shear and elongational flows_»
F. Frascoli, D.J. Bernhardt (nee Searles), B.D. Todd

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

15:15  Flow and Motion of Polymer Droplets on Polymer Brushes _»
M. Müller, C. Pastorino, K. Binder

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

16:05  Coffee break

16:20  Discussion
M. Kröger