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Hierarchical simulation of biopolymers in contact with mineral surfaces

Member of the SPP1420 from 2009 till 2013


The remarkable mechanical properties of many biological materials such as bone or nacre (mother of pearl) are to a large extent due to their hierarchical structure as nanocomposites of stiff inorganic particles which are joined by a soft, elastic organic matrix. Essential for the understanding of the material properties of these compounds such as toughness and deformation behavior is an understanding of the processes and mechanisms involved on many hierarchical levels – from mesoscopic properties of the bulk materials down to the microscopic (atomistically detailed) knowledge of the interactions and processes at the polymer/mineral interface. Molecular simulation – both being able to provide a detailed microscopic picture as well as generalized principles and mechanisms – can significantly contribute to this understanding. In order to capture the surface interactions between the components, the driving forces in the formation of composite structures, and the material properties on larger scale levels, multiscale simulation can be efficiently used. We plan to develop a multiscale simulation approach to study the formation and properties of natural and synthetic mineral/organic nanocomposites such that we systematically link models on several hierarchical levels.



Peer-Reviewed Publications

  • Shen, J.-W., Li, C., Van Der Vegt, N. F. A. & Peter, C.
    Understanding the Control of Mineralization by Polyelectrolyte Additives: Simulation of Preferential Binding to Calcite Surfaces.
    J Phys Chem C 117, 6904–6913 (2013).
  • Li, C., Shen, J., Peter, C. & Van Der Vegt, N. F. A.
    A Chemically Accurate Implicit-Solvent Coarse-Grained Model for Polystyrenesulfonate Solutions.
    Macromolecules 45, 2551–2561 (2012).
  • Shen, J.-W., Li, C., Van Der Vegt, N. F. A. & Peter, C.
    Transferability of Coarse Grained Potentials: Implicit Solvent Models for Hydrated Ions.
    J Chem Theory Comput 7, 1916–1927 (2011).
  • J.-W. Shen, C. Li, N.F.A. van der Vegt, and C. Peter
    Transferability of coarse grained potentials: implicit solvent models for hydrated ions”.
    J. Chem. Theory Comput., 2011, 7 (6), pp 1916–1927. DOI: 10.1021/ct2001396
  • C. Peter, K. Kremer
    Multiscale simulation of soft matter systems” (review)
    Faraday Disc. 144, 9-24 (2010).
  • Herbers, C.R., Li, C., Van der Vegt, N.F.A.
    Grand Challenges in Quantum-Classical Modeling of Molecule-Surface Interactions
    J. Comp. Chem. 34, 1177-1188 (2013)
  • Brini, E., Algaer, E.A., Ganguly, P., Li, C., Rodriguez-Ropero, F., Van der Vegt, N.F.A.
    Systematic Coarse-Graining Methods for Soft Matter Simulations - A Review
    Soft Matter 9, 2108-2119 (2013)


Conference Contributions

  • N.F.A. van der Vegt: Winterschool SPP1420 “Biomimetic Materials Research: Functionality by Hierarchical Structuring of Materials” (Kerkrade, March 23-26, 2010) Hierarchical simulations of biopolymers in contact with mineral surfaces
  • N.F.A. van der Vegt: ”Dynamic coarse-graining: towards quantitative mesoscale modeling of complex fluids”  (Dublin, May 19-21, 2010) Systematic coarse graining of atomistic models: polymers and aqueous solutions
  • N.F.A. van der Vegt: “49th Tutzing Symposium, Adsorption – delving into the molecular scale” (Tutzing, June 2010) Adsorption – what can molecular simulation contribute?
  • N.F.A van der Vegt: “Membrane pore transport phenomena: theory and experiment“ (Edinburgh, June 2010) Molecular simulations of aqueous electrolyte solutions
  • N.F.A. van der Vegt: “Hofmeisterfest“ (Prague, October 2010) Ion pairing and Hofmeister series
  • N.F.A. van der Vegt: “Poly and polymer electrolytes for energy conversion: ab-initio, molecular, and continuum models” (Leiden, August 2010) Systemtatic coarse graining of molecular models: simple-yet-specific models for polymers and polyelectrolytes
  • N.F.A. van der Vegt: “Novel Simulation Approaches to Soft Matter Systems” (Dresden, September 20-24, 2010) Transferable potentials for coarse grained simulations of soft matter systems
  • C. Peter: European Polymer Congress “Hierarchically Structured Polymers” (Gargnano, May 30-June 4, 2010) Development of Hierarchical Simulation Models for Synthetic and Biological Materials
  • C. Peter: Physical Chemistry Kolloquium Uni Würzburg (June 10, 2010) Multiscale simulation of biomolecular systems – development of coarse grained models
  • C. Peter: ACS fall meeting (Boston, August 22-26, 2010) From the atomistic to the mesoscale and back: Hierarchical simulation models for multicomponent systems
  • C. Peter: Workshop “Novel Simulation Approaches to Soft Matter Systems” (Dresden, September 20-24, 2010) Developing hierarchical simulation models for biological and biomimetic materials
  • C. Peter: Rhein Main Modeling Meeting (Darmstadt, December 7, 2010) Developing models for multiscale simulations of biomaterials
  • J.-W. Shen, C. Li, N.F.A. van der Vegt, and C. Peter; Poster at Rhein Main Modeling Meeting (Darmstadt, December 7, 2010) Thermodynamically consistent and transferable CG models for electrolyte solutions
  • C. Li, J.-W. Shen, C. Peter, N.F.A. van der Vegt; Poster at workshop “Novel Simulation Approaches to Soft Matter Systems” (Dresden, September 20-24, 2010) Development of an implicit solvent coarse grained model for polystyrene sulfonate salt solutions
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