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
¹ Australian National University, Canberra, Australia
² Griffith University, QLD, Australia

19:10  Non-Affine deformation - The basis of material irreversibility_»
K. Valanis
Endochronics, 544 NW View Ridge Way Cams, WA 98607, USA

19:40  Non-equilibrium steady states, what do we know? _»
J.-P. Eckmann
Departement de Physique Theorique and Section de Mathematiques Universite de Geneve, Switzerland

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
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

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
Physics Department, Kyoto University, Japan

08:50  Thermodynamic relationships for shearing viscoelastic fluids _»
P.J. Daivis
Applied Physics, School of Applied Sciences, RMIT University, Melbourne, Australia

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

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

10:05  Coffee break

10:20  Polymer rheology and nonlinear transient elasticity _»
O. Müller¹, M. Liu¹, H. Pleiner², H.R. Brand^3
1 Theoretical Physics, University of Tübingen, Germany
² Max Planck Institute for Polymer Research, Mainz, Germany
³ Theoretical Physics III, University of Bayreuth, Germany

10:45  Plastic flow of solids _»
A. Minami, A. Onuki
Department of Physics, Kyoto University, Kyoto 606-8502, Japan

11:10  Thermodynamics of Non-Isothermal Polymer Flows: Experiment, Theory and Simulation _»
T.C. Ionescu¹, B.J. Edwards¹, D.J. Keffer¹, V.G. Mavrantzas^2
1 Department of Chemical Engineering, University of Tennessee, Knoxville, TN 37996-2200, USA
² Department of Chemical Engineering, University of Patras, Patras GR 26504, Greece

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 Ruymbeke¹, R. Keunings², C. Bailly², D. Vlassopoulos^1,3
1 IESL - FORTH, Heraklion, Greece
² UCL, Louvain La Neuve, Belgium
³ University of Crete, Department of Materials Science and Technology, Heraklion, Greece

14:25  2-Fluid Viscoelasticity _»
H. Pleiner¹, J.L. Harden^2
1 Max Planck Institute for Polymer Research, 55021 Mainz, Germany
² Dept. Physics, University of Ottawa, Ottawa Ontario K1N 6N5, Canada

14:50  Selected nonlinear physical properties of liquid crystalline elastomers _»
A.M. Menzel, H.R. Brand
Theoretical Physics III, University of Bayreuth, Germany

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

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
Interdisciplinary Center for Nonlinear Phenomena and Complex Systems, Universite Libre de Bruxelles, C.P. 231, Bvd. du Triomphe, 1050 Brussels, Belgium

08:50  Non-Equilibrium Thermodynamics of Boundary Conditions _»
H.C. Öttinger
ETH Zürich, Department of Materials, Institute of Polymers, HCI H 543, CH-8093 Zürich, Switzerland

09:15  Extended thermodynamics of polymers and superfluids_»
D. Jou¹, J. Casas-Vazquez¹, M. Criado-Sancho², M.S. Mongiovi^3
1 Universitat Autonoma de Barcelona, Bellaterra, Catalonia, Spain
² UNED (Universidad Nacional de Education a Distancia), Madrid, Spain
³ Universita di Palermo, Palermo, Italy

09:40  Kinematics of turbulence in simple and polymeric fluids _»
M. Grmela
Ecole Polytechnique de Montreal, Montreal H3C 3A7, Canada

10:05  Coffee break

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

10:45  On a possible difference between the barycentric velocity and the velocity that gives translational momentum in fluids _»
D. Bedeaux¹, S. Kjelstrup¹, H.C. Öttinger^2
1 Dept. of Chem, Norw. Univ. of Sc. and Techn, Trondheim, Norway
² ETH Zürich, Dept. of Materials, Polymer Physics, Switzerland

11:10  Non-Equilibrium Thermodynamic Fluctuations within the Framework of Path Integrals _»
A. McKane¹, F. Vazquez², M.A. Olivares-Robles^3
1 Theory Group, School of Physics and Astronomy, University of Manchester M13 9PL, United Kingdom
² Facultad de Ciencias, UAEM, Av. Universidad 1001, Cuernavaca, Morelos 62209, Mexico
³ Seccion de Investigacion y Posgrado, ESIME-Culhuacan, IPN, Mexico D.F.

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
Department of Mathematics, The University of Chicago, Chicago, IL 60637, USA

14:25  Self-similarity in Smoluchowski's coagulation equation _»
G. Menon¹, R.L. Pego^2
1 Division of Applied Mathematics, Brown University, USA
² Depat. of Mathematical Sciences, Carnegie Mellon University, USA

14:50  Stress relaxation theories in the approximation of polyconvex elastodynamics by viscoelasticity _»
T. Tzavaras
Department of Mathematics, University of Maryland, USA

15:15  Numerical analysis of coarse-graining for stochastic systems _»
P. Plechac
Mathematics Institute, University of Warwick, United Kingdom

15:40  Coffee break

15:55  Mathematical and computational methods for coarse-graining _»
M.A. Katsoulakis
University of Massachusetts, Amherst, USA

16:20  Some mathematical issues arising in the multiscale modelling of complex fluids_»
C. Le Bris
CERMICS, Ecole Nationale des Ponts et Chaussees, France

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
Dept. of Chemistry and Biochemistry, Arizona State University, Tempe, AZ 85287-1604, USA

08:50  Entropy production of oscillatory flows between parallel plates _»
M. Lopez de Haro¹, S. Cuevas¹, M.A. Olivares-Robles², F. Vazquez^3
1 Centro de Investigacion en Energia, UNAM, Temixco, Morelos 62580, Mexico
² Seccion de Investigacion y Posgrado, ESIME-Culhuacan, IPN, Mexico D.F.
³ Facultad de Ciencias, UAEM, Cuernavaca, Morelos 62209, Mexico

09:15  A thermodynamically consistent model for the thixotropic rheological behavior of concentrated colloidal star polymer solutions_»
A.N. Beris¹, D. Vlassopoulos^2
1 Department of Chemical Engineering, University of Delaware, Newark, Delaware 19716, USA
² Foundation for Research and Technology - Hellas (FORTH), Institute of Electronic Structure & Laser, and University of Crete, Department of Materials Science & Technology, P.O.Box 1527, Road to Voutes, Vasilika Vouton 71110 Heraklion, Crete, Greece

09:40  Extrudate swell control by balancing short and long polyethylene chains using multi-scale modeling _»
C.F.J. den Doelder
Dow Benelux B.V., P.O. Box 48, 4530AA, Terneuzen, The Netherlands

10:05  Coffee break

10:20  Flow of Polymer blends between Concentric Cylinders _»
M. Dressler¹, B.J. Edwards², E.J. Windhab^1
1 Institute of Food Science and Nutrition, ETH Zurich, Switzerland
² Department of Chemical Engineering, University of Tennessee, Knoxville, TN 37996-2200, USA

10:45  On the rheology of a dilute suspension of vesicles _»
C. Misbah, G. Danker
LSP, Univ. J. Fourier, Grenoble I andCNRS, BP 87, 38402 Saint Martin d'Heres, France

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
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

11:35  Discussion
V.G. Mavrantzas

12:00  Lunch

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