Coarse-graining in polymer simulation: from the atomistic to the mesoscopic scale and back.

  title={Coarse-graining in polymer simulation: from the atomistic to the mesoscopic scale and back.},
  author={Florian M{\"u}ller-Plathe},
  journal={Chemphyschem : a European journal of chemical physics and physical chemistry},
  volume={3 9},
Polymers can be theoretically and computationally described by models pertaining to different length scales and corresponding time scales. These models have traditionally been used independently of each other. Recently, considerable progress has been made in systematically linking models of different scales. This Review focuses on the generation of lattice and off-lattice coarse-grained polymer models, whose "monomers" correspond to roughly a chemical repeat unit, from chemically detailed… CONTINUE READING

From This Paper

Figures, tables, and topics from this paper.


Publications citing this paper.
Showing 1-10 of 84 extracted citations


Publications referenced by this paper.
Showing 1-10 of 69 references

A Monte Carlo lattice model for chain diffusion in dense polymer systems and its interlocking with molecular dynamics simulation

  • K. R. Haire, T. J. Carver, A. H. Windle
  • Comput. Theor. Polym. Sci. 11
  • 2001
Highly Influential
9 Excerpts

Neue Methoden zur Computersimulation von Polymersystemen auf verschiedenen Längenskalen und ihre Anwendungen

  • D. Reith
  • Ph.D. Thesis,
  • 2001
Highly Influential
8 Excerpts

Spatial correlations in polycarbonates: Neutron scattering and simulation

  • J. Eilhard, A. Zirkel, +5 authors U. Buchenau
  • J. Chem. Phys. 110
  • 1999
Highly Influential
4 Excerpts

Mapping atomistic to coarse-grained polymer models using automatic simplex optimization to fit structural parameters

  • D. Reith, H. Meyer, F. Müller-Plathe
  • Macromolecules 34
  • 2001
Highly Influential
6 Excerpts

The bond fluctuation method - a new effective algorithm for the dynamics of polymers in all spatial dimensions

  • I. Carmesin, K. Kremer
  • Macromolecules 21
  • 1988
Highly Influential
3 Excerpts

Computational Methods for Protein Folding

  • R. A. Friesner
  • Adv. Chem. Phys.,
  • 2002
1 Excerpt

Effects of excluded volume and bond length on the dynamics of dense bead-spring polymer melts

  • C. F. Abrams, K. Kremer
  • J. Chem. Phys. 116
  • 2002
1 Excerpt

Formation of Chain-folded Structures in Supercooled Polymer Melts Examined with Molecular Dynamics Simulations

  • H. Meyer, F. Müller-Plathe
  • Macromolecules 35
  • 2002
1 Excerpt

Similar Papers

Loading similar papers…