Workshop on Hybrid Particle-Continuum Methods in Computational Materials Physics (HYBRID2013)
Workshop on Hybrid Particle-Continuum Methods in Computational Materials Physics (HYBRID2013)
Workshop, 4-7 March 2013, Jülich Supercomputing Centre, Forschungszentrum Jülich, Germany
Start
4th March 2013 08:00 AM
End
7th March 2013 04:00 PM
Location
Forschungszentrum Jülich
Goals
Our goal is to bring together the communities working on complex fluids and solids. The major focus of the workshop will be on the treatment of continuum-mediated interactions between discrete particles and the (adaptive) coupling between regions described in terms of continuous fields and discrete particles.
There will be invited and contributed talks. In addition, there will be a poster session. While we encourage you to indicate if you prefer to present a talk or a poster, we might not be in a position to satisfy everybody's preference.
Rafael Delgado-Buscalioni (Universidad Autonoma de Madrid, Madrid, Spain): Inertial coupling: A minimal model to resolve inertial effects in particle hydrodynamics
Colin Denniston (University of Western Ontario, London, Canada): Creating a "chemistry" for colloids in a liquid crystal matrix
11:30-12:00
Sebastian Pfaller (Friedrich-Alexander-University Erlangen-Nürnberg, Erlangen, Germany): Molecular dynamics meets finite elements: an approach for coupled simulations of nanocomposites
12:00-13:30
Lunch
Afternoon Session
13:30-14:15
Ryoichi Yamamoto (Kyoto University, Kyoto, Japan): Simulations of colloids and self-propelled particles with fully resolved hydrodynamics
Abraham Nitzan (Tel Aviv University, Tel Aviv, Israel): Numerical simulations of the optical response of atomic clusters
16:15-16:45
Martin Müser (Forschungszentrum Jülich, Jülich, Germany): Modeling the dielectric response of atomistic and continuous media with the split-charge method
17:00
Group Photo
Evening
17:15-19:30
Get together and poster session
19:30
Bus to hotels in Jülich
Tuesday, 5 March 2013
Time
Topic
08:30
Pick up at hotels in Jülich
Morning Session
09:00-09:45
Debashish Mukherji (Max-Planck Society, Mainz, Germany): (Bio)molecule solvation in aqueous mixtures: From an "effective" to a "truly" open boundary
09:45-10:15
Edward Smith (Imperial College London, London, UK): Connecting continuous and discrete system using control volume
10:15-10:45
Coffee break
10:45-11:30
Erik van der Giessen (University of Groningen, Groningen, The Netherlands): AA: a super coarse-grained model for disordered proteins
11:30-12:00
Jens Boberski (University of Duisburg-Essen, Duisburg, Germany): Local elastic fields in granular solids
12:15-13:30
Lunch
Afternoon Session
13:30-14:15
William Curtin (LAMMM, Lausanne, Switzerland): Quantum-continuum coupling for chemo-mechanics problems
14:15-15:00
Michael Moseler (Fraunhofer Institute for Mechanics of Materials, Freiburg, Germany): Linear scaling electronic structure calculations in liquids: many body expansion and Coulomb coupling
15:00-15:30
Coffee break
15:30-16:15
Bernd Ensing (University of Amsterdam, Amsterdam, The Netherlands): On constructing a Hamiltonian multiscale molecular dynamics method
16:15-16:45
David Head (University of Leeds, Leeds, United Kingdom): Modelling the oral bacterial ecosystem and other biofilms
17:00
Bus to hotels in Jülich
Wednesday, 6 March 2013
Time
Topic
08:30
Pick up at hotels in Jülich
Morning Session
09:00-09:45
Mark Robbins (Johns Hopkins University, Baltimore, MD, U. S. A.): Concurrent atomistic/continuum modeling of fluids: Transport of solvent, heat and ions
09:45-10:15
Dmitry Fedosov (Forschungszentrum Jülich, Jülich, Germany): Parallel multiscale simulations of a brain aneurysm
10:15-10:45
Coffee break
10:45-11:30
Alexander Hartmaier (Ruhr-Universität Bochum, Bochum, Germany): Atoms, dislocation, continua - how does it go together?
11:30-12:00
Denis Davydov (Universität Erlangen-Nürnberg, Erlangen, Germany): On the atomistic and continuum modeling: Theoretical link and numerical examples
12:00-13:30
Lunch
Afternoon Session
13:30-14:15
Marcus Müller (Goerg-August Universität, Göttingen, Germany): Studying slow collective phenomena by concurrently coupling particle-based and continuum descriptions
14:15-15:00
Jörg Rottler (University of British Columbia, Vancouver, Canada): Modeling atomic scale structure and dynamics at interfaces on diffusive timescales
15:00-15:30
Coffee break
15:30-16:15
Momoji Kubo (Tohoku University, Sendai, Japan): First-principles and tight-binding quantum chemical molecular dynamics simulations on chemical mechanical polishing processes
16:15-16:45
Gianpietro Moras (Fraunhofer Institute for Mechanics of Materials IWM, Freiburg, Germany): Atomically smooth cleavage of hydrogen-implanted silicon crystals: a hybrid quantum/classical MD study
16:45-17:00
Brief refreshments
17:00-17:45
Carlos Teijeiro Barjas (Universidade da Coruña, A Coruña, Spain): Parallel simulation of Brownian dynamics with MPI, OpenMP and UPC
Evening
18:00
Bus to dinner at Castle Obbendorf (Hambach)
18:15
Dinner
21:00
Bus to hotels in Jülich
Thursday, 7 March 2013
Time
Topic
08:30
Pick up at hotels in Jülich
Morning Session
09:00-09:45
Raffaello Potestio (Max Planck Institute for Polymer Research, Mainz, Germany): Theory and practice of adaptive resolution simulations
09:45-10:15
Philipp Neumann (Technische Universität München, Garching, Deutschland): Massively parallel molecular-continuum simulations with the macro-micro-coupling tool
10:15-10:45
Coffee break
10:45-11:15
Shuanhu Qi (University of Mainz, Mainz, Germany): Hybrid particle-field representation simulations in soft condensed matter systems
11:15-11:45
Agur Sevink (Leiden University, Leiden, The Netherlands): A hybrid particle-field description for complex fluid dynamics
11:45-12:00
Concluding remarks
12:15
Lunch at Forschungszentrum Jülich or departure to train station / Cologne brewery (drinks and food on one’s own expense)
Organizers
Martin H. Müser (chair) Forschungszentrum Jülich, Institute for Advanced Simulation, JSC, Germany
Godehard Sutmann Forschungszentrum Jülich, Institute for Advanced Simulation, JSC, Germany
Roland G. Winkler Forschungszentrum Jülich, Institute for Advanced Simulation, IAS-2, Germany
Erik Luijten Department of Materials Science and Engineering, Northwestern University, Illinois, USA
Conference Secretary
Ms. Elke Bielitza
Ms. Britta Hoβfeld
Jülich Supercomputing Centre (JSC) Institute for Advanced Simulation (IAS) Forschungszentrum Jülich D-52425 Jülich, Germany
Bill Curtin, Lausanne, Switzerland Rafael Delgado Buscalioni, Universidad Autónoma de Madrid, Spain Colin Denniston, Western University, Canada Bernd Ensing, University of Amsterdam, The Netherlands Erik van der Giessen, University of Groningen, The Netherlands Alexander Hartmaier, Ruhr-Universität Bochum, Germany Petros Koumoutsakus, ETH Zürich, Switzerland Momoji Kubo, Tohoku University, Japan Michael Moseler, Universität Freiburg, Germany Debashish Mukherji, Max-Planck-Institute for Polymer Research, Mainz, Germany Abraham Nitzan, Tel Aviv University, Israel Raffaello Potestio, Max-Planck-Institute for Polymer Research, Mainz, Germany Mark O. Robbins, The Johns Hopkins University, Maryland, USA Jörg Rottler, University of British Columbia, Canada Ryoichi Yamamoto, Kyoto University, Japan
Poster session
The number in brackets in front of the title is the number of the movable wall where to place the poster for poster session.
S. Artemova and S. Redon: [9] Adaptively restrained particle simulations
Xin Bian and Marco Ellero: [1] SPH simulation of particulate suspension under Couette flow
M. Borg, D. Lockerby, and J. Reese: [2] A multiscale method applied to nano/micro fluidic channel networks
W. Dapp and M. Müser: [27] Atom-based simulations of the discharge of a battery
S. de Beer and M. H. Müser: [16] Unraveling and eliminating dissipation mechanisms in contacts of polymer-bearing surfaces
F. Farahpour, F. Varnik, and M. Reza Ejtehadi: [10] Chain deformation in translocation phenomena
G. Faure, J.B. Maillet, and G. Stoltz: [17] Local density dependent potential for compressible mesoparticles
Patrick Gemünden, Carl Pölking, Kurt Kremer, Denis Andrienko, and Kostas Ch. Daoulas: [11] Modeling the mesoscale morphology of polymeric semiconductors using soft models
Rene Halver, Martin Reissel, and Godehard Sutmann: [24] Diffusion based adaptive load-balancing for domain decomposition in particle simulations
A. Hamid and R. Yamamoto: [12] Direct numerical simulation of non-Brownian particles: Smooth profile method
M. M. Hejlesen, J. T. Rasmussen, Ph. Chatelain, and J. H. Walther: [25] A high order solver for the unbounded Poisson equation
C.-C. Huang, G. Gompper, and R. G. Winkler: [28] Hydrodynamic correlations in multi-particle collision dynamics fluids
Hideki Kobayashi and Hiroshi Morita: [26] Shear induced instability of droplets in a colloidal dispersion
Bartosz Kowali and Roland G. Winkler: [3] Mesoscale simulations of viscoelastic fluids: Finite extensible Gaussian dumbbells
A. Leonardi, F.K. Wittel, M. Mendoza, and H. J. Herrmann: [18] Numerical simulation of debris flows using a discrete element method coupled with a Lattice-Boltzmann fluid
T. Murashima, M. Toda, and T. Kawakatsu: [4] Multiscale fluid dynamics simulation applied to micellar solution
Jin Suk Myung and Kyung Hyun Ahn: [13] Shear banding of model-stabilized colloidal suspensions in confined Couette flow
Ph. Neumann and J. Harting: [19] Massively parallel molecular-continuum simulations with the macro-micro-coupling tool
N. Prodanov and M. H. Müser: [20] Using Green’s function molecular dynamics for contact mechanics simulations
M. Rahimi: [5] Hybrid molecular – continuum simulation methods for polymers
Shang-Yik Reigh, Roland G. Winkler, and Gerhard Gompper: [6] Hydrodynamic simulation of bacteria swimming
Jens Boberski, Alexander Ries, Lothar Brendel, and Dietrich E. Wolf: [21] Coarse Graining: From Particles to a Continuum
M. Solar: [14] Polymer mechanics at interfaces: molecular dynamics simulations and mapping to continuum approaches
Lidia Westphal and Godehard Sutmann: [7] Hydrodynamic interactions in periodic boundary conditions: Error control and parameter optimisation for the Rotne-Prager tensor
F. Taslimi, C. C. Huang, G. Gompper, and R. G. Winkler: [8] Suspended end-functionalized rodlike colloids under shear flow
L. Yelash, M. Lukacova - Medvid’ova, G.Bispen: [22] Large time step discontinuous evolution Galerkin methods for multiscale geophysical flows
R. Zeller: [23] Extending the length scale of accurate density-functional calculations
Guojie Zhang, Livia Moreira, Torsten Stühn, Kostas Ch. Daoulas, and Kurt Kremer: [15] Hierarchical modeling of high-molecular-weight polymer melts by aid of soft sphere models
