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Forschungszentrum Jülich - Workshop HYBRID2013, Programme

Workshop Programme

Monday 04.03.2013

08:00Pick up at hotels in Jülich
Morning Session (Chair: Godehard Sutmann)
09:00-09:45Rafael Delgado-Buscalioni (Universidad Autonoma de Madrid, Madrid, Spain):
Inertial coupling: A minimal model to resolve inertial effects in particle hydrodynamics
09:45-10:15Chien-Cheng Huang (Forschungszentrum Jülich, Jülich, Germany):
Hydrodynamic correlations in multi-particle collision dynamics fluids
10:15-10:45Coffee break
10:45-11:30Colin Denniston (University of Western Ontario, London, Canada):
Creating a "chemistry" for colloids in a liquid crystal matrix
11:30-12:00Sebastian Pfaller (Friedrich-Alexander-University Erlangen-Nürnberg, Erlangen, Germany):
Molecular dynamics meets finite elements: an approach for coupled simulations of nanocomposites
Afternoon Session (Chair: Bernd Ensing)
13:30-14:15Ryoichi Yamamoto (Kyoto University, Kyoto, Japan):
Simulations of colloids and self-propelled particles with fully resolved hydrodynamics
14:15-15:00Petros Koumoutsakos (ETH Zürich, Zürich, Switzerland):
Multiscale flow simulations using particles
15:00-15:30Coffee break
15:30-16:15Abraham Nitzan (Tel Aviv University, Tel Aviv, Israel):
Numerical simulations of the optical response of atomic clusters
16:15-16:45Martin Müser (Forschungszentrum Jülich, Jülich, Germany):
Modeling the dielectric response of atomistic and continuous media with the split-charge method
17:00Group Photo
17:15-19:30Get together and poster session
19:30Bus to hotels in Jülich

Tuesday 05.03.2013

08:30Pick up at hotels in Jülich
Morning Session (Chair: Colin Denniston)
09:00-09:45Debashish Mukherji (Max-Planck Society, Mainz, Germany):
(Bio)molecule solvation in aqueous mixtures: From an "effective" to a "truly" open boundary
09:45-10:15Edward Smith (Imperial College London, London, UK):
Connecting continuous and discrete system using control volume
10:15-10:45Coffee break
10:45-11:30Erik van der Giessen (University of Groningen, Groningen, The Netherlands):
AA: a super coarse-grained model for disordered proteins
11:30-12:00Jens Boberski (University of Duisburg-Essen, Duisburg, Germany):
Local elastic fields in granular solids
Afternoon Session (Chair: Mark Robbins)
13:30-14:15William Curtin (LAMMM, Lausanne, Switzerland):
Quantum-continuum coupling for chemo-mechanics problems
14:15-15:00Michael Moseler (Fraunhofer Institute for Mechanics of Materials, Freiburg, Germany):
Linear scaling electronic structure calculations in liquids: many body expansion and Coulomb coupling
15:00-15:30Coffee break
15:30-16:15Bernd Ensing (University of Amsterdam, Amsterdam, The Netherlands):
On constructing a Hamiltonian multiscale molecular dynamics method
16:15-16:45David Head (University of Leeds, Leeds, United Kingdom):
Modelling the oral bacterial ecosystem and other biofilms
17:00Bus to hotels in Jülich

Wednesday 06.03.2013

08:30Pick up at hotels in Jülich
Morning Session (Chair: Gianpietro Moras)
09:00-09:45Mark Robbins (Johns Hopkins University, Baltimore, MD, U. S. A.):
Concurrent atomistic/continuum modeling of fluids: Transport of solvent, heat and ions
09:45-10:15Dmitry Fedosov (Forschungszentrum Jülich, Jülich, Germany):
Parallel multiscale simulations of a brain aneurysm
10:15-10:45Coffee break
10:45-11:30Alexander Hartmaier (Ruhr-Universität Bochum, Bochum, Germany):
Atoms, dislocation, continua - how does it go together?
11:30-12:00Denis Davydov (Universität Erlangen-Nürnberg, Erlangen, Germany):
On the atomistic and continuum modeling: Theoretical link and numerical examples
Afternoon Session (Chair: Raffaello Potestio)
13:30-14:15Marcus Müller (Georg-August Universität, Göttingen, Germany):
Studying slow collective phenomena by concurrently coupling particle-based and continuum descriptions
14:15-15:00Jörg Rottler (University of British Columbia, Vancouver, Canada):
Modeling atomic scale structure and dynamics at interfaces on diffusive timescales
15:00-15:30Coffee break
15:30-16:15Yuji Higuchi (Tohoku University, Sendai, Japan):
First-principles and tight-binding quantum chemical molecular dynamics simulations on chemical mechanical polishing processes
16:15-16:45Gianpietro Moras (Fraunhofer Institute for Mechanics of Materials IWM, Freiburg, Germany):
Atomically smooth cleavage of hydrogen-implanted silicon crystals: a hybrid quantum/classical MD study
16:45-17:00Brief refreshments
17:00-17:45Carlos Teijeiro Barjas (Universidade da Coruña, A Coruña, Spain):
Parallel simulation of Brownian dynamics with MPI, OpenMP and UPC
18:00Bus to dinner at Castle Obbendorf (Hambach)
21:00Bus to hotels in Jülich

Thursday 07.03.2013

08:30Pick up at hotels in Jülich
Morning Session (Chair: Roland G. Winkler)
09:00-09:45Raffaello Potestio (Max Planck Institute for Polymer Research, Mainz, Germany):
Theory and practice of adaptive resolution simulations
09:45-10:15Philipp Neumann (Technische Universität München, Garching, Deutschland):
Massively parallel molecular-continuum simulations with the macro-micro-coupling tool
10:15-10:45Coffee break
10:45-11:15Shuanhu Qi (University of Mainz, Mainz, Germany):
Hybrid particle-field representation simulations in soft condensed matter systems
11:15-11:45Agur Sevink (Leiden University, Leiden, The Netherlands):
A hybrid particle-field description for complex fluid dynamics
11:45-12:00Concluding remarks
12:15Lunch at Forschungszentrum Jülich or
departure to Cologne train station / brewery (drinks and food on one’s own expense), arrival in Cologne at around 1:15pm

Poster Session

The posters will be mounted on movable walls provided by the organizers. The maximum size of a single poster should not exceed 90cm widths and 145cm height (portrait format).

Presenters appear in alphabetical order. 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

Simón Poblete, Roland G. Winkler, and Gerhard Gompper:
[29] Mesoscale simulations of multi-domain protein dynamics

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