Day 1: Sunday afternoon, September 3, 2006

18:30  Welcome remarks - Motivation - Organizational details
V.G. Mavrantzas

Session 1 Non-equilibrium thermodynamics and Statistical Mechanics
Chair: H.C. Öttinger

18:40  The Fluctuation and NonEquilibrium Free Energy Theorems - Theory & Experiment_»
D.J. Evans, E. Sevick, G. Wang, D. Carberry, J. Reid, D.J. Searles

19:10  Non-Affine deformation - The basis of material irreversibility_»
K. Valanis

19:40  Non-equilibrium steady states, what do we know? _»
J.-P. Eckmann

20:05  Discussion
H.C. Öttinger

20:30  Welcome Buffet

22:30 End of workshop day 1/5

   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

17:00 End of workshop day 2/5

   Day 3: Tuesday morning, September 5, 2006

Session 4 Complex fluid deformation and rheology: Theories and thermodynamic relationships
Chair: M. Grmela

08:00  Dynamic van der Waals theory _»
A. Onuki

08:50  Thermodynamic relationships for shearing viscoelastic fluids _»
P.J. Daivis

09:15  Relationship between heterogeneous dynamics and internal stress _»
M.T. Downton, M.P. Kennett

09:40  Dynamics of an interface or membrane between two fluids_»
B.U. Felderhof

10:05  Coffee break

10:20  Polymer rheology and nonlinear transient elasticity _»
O. Müller, M. Liu, H. Pleiner, H.R. Brand

10:45  Plastic flow of solids _»
A. Minami, A. Onuki

11:10  Thermodynamics of Non-Isothermal Polymer Flows: Experiment, Theory and Simulation _»
T.C. Ionescu, B.J. Edwards, D.J. Keffer, V.G. Mavrantzas

11:35  Discussion
M. Grmela

12:05  Lunch

   Day 3: Tuesday afternoon, September 5, 2006

14:00  A general methodology to predict the linear rheology of branched polymers _»
E. van Ruymbeke, R. Keunings, C. Bailly, D. Vlassopoulos^1,3

14:25  2-Fluid Viscoelasticity _»
H. Pleiner, J.L. Harden

14:50  Selected nonlinear physical properties of liquid crystalline elastomers _»
A.M. Menzel, H.R. Brand

15:15  Suspensions of rodlike molecules: phase transition and equlilibration time scale for a shear flow _»
F. Otto, C. Löschke, J. Wachsmuth

15:40  Coffee break

15:45  Poster Session »

16:35  Free time

17:00  Excursion

20:30 End of workshop day 3/5

   Day 4: Wednesday morning, September 6, 2006

Session 5 Non-equilibrium thermodynamics: Approaches and formalisms
Chair: A.N. Beris

08:00  Towards a thermodynamics of complex systems_»
G. Nicolis

08:50  Non-Equilibrium Thermodynamics of Boundary Conditions _»
H.C. Öttinger

09:15  Extended thermodynamics of polymers and superfluids_»
D. Jou, J. Casas-Vazquez, M. Criado-Sancho, M.S. Mongiovi

09:40  Kinematics of turbulence in simple and polymeric fluids _»
M. Grmela

10:05  Coffee break

10:20  Nonequilibrium thermodynamics of elasto-viscoplastic deformation _»
M. Hütter, T.A. Tervoort, H.C. Öttinger

10:45  On a possible difference between the barycentric velocity and the velocity that gives translational momentum in fluids _»
D. Bedeaux, S. Kjelstrup, H.C. Öttinger

11:10  Non-Equilibrium Thermodynamic Fluctuations within the Framework of Path Integrals _»
A. McKane, F. Vazquez, M.A. Olivares-Robles

11:35  Discussion
A.N. Beris

12:05  Lunch

   Day 4: Wednesday afternoon, September 6, 2006

Session 6 Coarse-graining and mesoscopic dynamics - some mathematical aspects
Chair: B.J. Edwards

14:00  Dissipation and Stress _»
P. Constantin

14:25  Self-similarity in Smoluchowski's coagulation equation _»
G. Menon, R.L. Pego

14:50  Stress relaxation theories in the approximation of polyconvex elastodynamics by viscoelasticity _»
T. Tzavaras

15:15  Numerical analysis of coarse-graining for stochastic systems _»
P. Plechac

15:40  Coffee break

15:55  Mathematical and computational methods for coarse-graining _»
M.A. Katsoulakis

16:20  Some mathematical issues arising in the multiscale modelling of complex fluids_»
C. Le Bris

16:45  Discussion
B.J. Edwards

17:00  Free time

20:30  Gala dinner

22:30 End of workshop day 4/5

   Day 5: Thursday morning, September 7, 2006

Session 7 Applications to complex materials: glasses, micelles, colloids, blends, interfaces
Chair: V.G. Mavrantzas

08:00  Ergodicity-breaking in glassforming liquids (and related systems), and relaxation processes below the glass temperature, Tg_»
C.A. Angell

08:50  Entropy production of oscillatory flows between parallel plates _»
M. Lopez de Haro, S. Cuevas, M.A. Olivares-Robles, F. Vazquez

09:15  A thermodynamically consistent model for the thixotropic rheological behavior of concentrated colloidal star polymer solutions_»
A.N. Beris, D. Vlassopoulos

09:40  Extrudate swell control by balancing short and long polyethylene chains using multi-scale modeling _»
C.F.J. den Doelder

10:05  Coffee break

10:20  Flow of Polymer blends between Concentric Cylinders _»
M. Dressler, B.J. Edwards, E.J. Windhab

10:45  On the rheology of a dilute suspension of vesicles _»
C. Misbah, G. Danker

11:10  Atomistic molecular dynamics simulation of the temperature and pressure dependences of local and terminal relaxations in cis-1,4-polybutadiene_»
G. Tsolou, V.G. Mavrantzas

11:35  Discussion
V.G. Mavrantzas

12:00  Lunch

14:00  Discussion - Closing remarks
V.G. Mavrantzas