Multiscale Simulation Methods in Soft Matter Systems II

October 4, 2016 to October 6, 2016
Location : CECAM-DE-SMSM, University of Darmstadt, Germany => Maschinenhaus, Magdalenenstraße 12, 64289 Darmstadt


  • Friederike Schmid (Johannes Gutenberg University, Mainz, Institute of Physics, Germany)
  • Nico van der Vegt (Technische Universität Darmstadt, Germany)
  • Kurt Kremer (Max Planck Institut for Polymer Research, Mainz, Germany)
  • Maria Lukacova (Johannes Gutenberg University, Mainz, Institute of Mathematics, Germany)






Multiscale modeling is an important topic in (soft) materials science as well
as in applied mathematics and engineering. Many of the methods implemented today have been developed independently in the applied mathematics
community and the soft matter community. This workshop will be the second in a
biannial series of workshops which bring together these communities in order to
exchange ideas and develop a joint roadmap. The previous workshop took place as
a CECAM workshop in October 2014 in Mainz, and we have taken care that the present
list of invited speakers has no overlap with the previous list of speakers.
The proposed workshop will focus on the following issues:

+ Fundamental issues related to coarse-graining, such as:
- Selected examples of successful coarse-grained models
(Why and in which sense are they successful?)
- Generic strategies for coarse-graining
- The role of multibody potentials
- Coarse-graining strategies in the presence of uncertainties
- The mathematical analysis of coarse-grained models

+ Coarse-graining of dynamical properties
- Mapping of dynamical properties
- Sampling of rare events
- Accelerated molecular dynamics
- Markov Models
- Coarse-graining of nonequilibrium and active system

+ Perspectives for multiresolution schemes
- Heterogeneous multiscale modelling
- Mixed Fine-Grained/Coarse-Grained Schemes
- Multiresolution in the time domain


R.J. Allen, D. Frenkel, P.R. ten Wolde.
Simulating rare events in equilibrium and nonequilibrium stochastic systems,
J. Chem. Phys. 124, 024102 (2006).

D.J. Ashton, N.B. Wilding. Three-body interactions in complex fluids:
Virial coefficients from simulation of finite-size effects,
J. Chem. Phys. 140, 24, 244118 (2014).

J. Barrett, E. Sueli. Existence and equilibration of global weak solutions
to kinetic models for dilute polymers II: Hookean-type models,
Math. Models and Methods in Applied Science 22, 1150024 (2012).

E. Brini, N.F.A. van der Vegt. Chemically transferable coarse-grained potentials
from conditional reversible work calculations,
J. Chem. Phys. 137, 154113 (2012).

W. E, B. Enquist. The heterogeneous multiscale methods,
Commun. Math. Sci. 1, 1 (2003).

T. Honda, T. Kawakatsu. Hybrid dynamic density functional theory for polymer
melts and blends, Macromolecules 40, 1227 (2007).

D.A. Lockerby, C.A. Duque-Daza, M.K. Borg, J.M. Reese.
Time-step coupling for hybrid simulations of multiscale flows,
J. Comp. Physics 237, 344 (2013).

S.-J. Marrink,. H.J. Risselada, S. Yefimov, D.P. Tielemann, A.H. de Vries.
The MARTINI force field: Coarse grained model for biomolecular simulations,
J. Phys. Chem. B 111, 7812 (2007).

W.G. Noid, J.-W. Chi, G.W. Ayton, V. Krishna, S. Izvekov,
G.A. Voth, A. Das, H.C. Andersen. The multiscale coarse-graining method I.
A rigorous bridge between atomistic and coarse-grained models,
J. Chem. Phys. 128, 244114 (2008).

M. Praprotnik, L. Delle Site, K. Kremer. Multiscale simuatlion of soft
matter: From scale bridging to adaptive resolution,
Ann. Rev. Phys. Chem. 59, 545 (2008).

J.-H. Prinz, H. Wu, M. Sarich, B. Keller, M. Senne, M. Held, J.D. Chodera,
C. Schuette, F. Noe. Markov models of molecular kinetics,
J. Chem. Phys. 134, 174105 (2011).

S. Qi, H. Behringer, F. Schmid. Using field theory to construct
hybrid particle-continuum simulation schemes with adaptive resolution for
soft matter systems, New J. Physics 15, 125009 (2013).

M.S. Shell. The relative entropy is fundamental to multiscale and inverse
thermodynamic problems, J. Chem. Phys. 129, 144108 (2008).

J. Stenhammar, A. Tiribocchi, R.J. Allen, D. Marenduzzo, M.E. Cates,
Continuum theory of phase separation kinetics for active brownian particles

A.F. Voter, F. montalenti, T.C. Germann. Extending the time scale in
atomistic simulation of materials, Ann. Rev. of Materials Research 32,
321 (2002).

D. Xiu, G.E. Karniadakis. Modeling uncertainty in flow simulations via
generalized polynomial chaos, Journal of Computational Physics 187, 137 (2003).