Department of Chemistry

portrait of Professor Daan Frenkel ForMemRS

Professor Daan Frenkel ForMemRS

Trinity College

Groups: Frenkel group website, Theory

Telephone: 01223 336341
             01223 336376

E-mail: df246@cam.ac.uk

The research in my research group focuses on the numerical exploration of routes to design novel, self-assembling structures and materials. In particular, I am interested in the possibilities that bio-molecular recognition and motor action offer to create complex, nano-structured materials.

The main aspects of the research are

  • Develop novel Monte Carlo techniques to predict the thermodynamic stability of complex structures (e.g. DNA-coated colloids – fig 1).
  • Explore novel dynamical simulation techniques to predict the rate at which novel structures form from a meta-stable parent phase (e.g. crystal nucleation – fig 2).
  • Quantify the disorder in granular packings.
  • Coarse-grained models for molecular motors.

Fig.1. Snapshot of condensation of a low-density (left) to high-density (right) system of colloids (shown as red and green spheres) linked by DNA coils (shown as small spheres in left snapshot).

  

Fig.2. Heterogeneous crystal nucleation on disordered substrates is facilitated by wetting and capillary condensation.

Publications

Error analysis and correction for Lattice Boltzmann simulated flow conductance in capillaries of different shapes and alignments
A Sengupta, PS Hammond, D Frenkel, ES Boek - Journal of Computational Physics (2011)
COLLOIDAL SELF-ASSEMBLY Designed to yield
D Frenkel, DJ Wales - Nat Mater 10, 410 (2011)
(DOI: 10.1038/nmat3037)
Numerical study of DNA-functionalized microparticles and nanoparticles: explicit pair potentials and their implications for phase behavior.
ME Leunissen, D Frenkel - Journal of Chemical Physics 134, 084702 (2011)
(DOI: 10.1063/1.3557794)
Role of fluctuations in ligand binding cooperativity of membrane receptors.
LZ Zhu, D Frenkel, PG Bolhuis - Phys Rev Lett 106, 168103 (2011)
(DOI: 10.1103/PhysRevLett.106.168103)
Design rule for colloidal crystals of DNA-functionalized particles.
FJ Martinez-Veracoechea, BM Mladek, AV Tkachenko, D Frenkel - Phys Rev Lett 107, 045902 (2011)
(DOI: 10.1103/PhysRevLett.107.045902)
Relation between Molecular Shape and the Morphology of Self-Assembling Aggregates: A Simulation Study
R Vácha, D Frenkel - Biophys J 101, 1432 (2011)
(DOI: 10.1016/j.bpj.2011.07.046)
Direct determination of the size of basins of attraction of jammed solids
N Xu, D Frenkel, AJ Liu - Physical Review Letters 106, 245502 (2011)
(DOI: 10.1103/PhysRevLett.106.245502)
Receptor-mediated endocytosis of nanoparticles of various shapes.
R Vácha, FJ Martinez-Veracoechea, D Frenkel - Nano Lett 11, 5391 (2011)
(DOI: 10.1021/nl2030213)
Simulation of nucleation in almost hard-sphere colloids: the discrepancy between experiment and simulation persists.
L Filion, R Ni, D Frenkel, M Dijkstra - Journal of Chemical Physics 134, 134901 (2011)
(DOI: 10.1063/1.3572059)
Designing super selectivity in multivalent nano-particle binding
FJ Martinez-Veracoechea, D Frenkel - Proceedings of the National Academy of Sciences of the United States of America 108, 10963 (2011)
(DOI: 10.1073/pnas.1105351108)


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