Department of Chemistry

portrait of Professor Daan Frenkel ForMemRS

Professor Daan Frenkel ForMemRS

Trinity College

Groups: Frenkel group website, Theory

Telephone: 01223 336376
             01223 336341

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

Quantitative Prediction of the Phase Diagram of DNA-Functionalized Nanosized Colloids
BM Mladek, J Fornleitner, FJ Martinez-Veracoechea, A Dawid, D Frenkel - Physical Review Letters (2012) 108, 268301
(DOI: 10.1103/PhysRevLett.108.268301)
A parameter-free, solid-angle based, nearest-neighbor algorithm
JA Van Meel, L Filion, C Valeriani, D Frenkel - Journal of Chemical Physics (2012) 136, 234107
(DOI: 10.1063/1.4729313)
Intrinsic disorder modulates protein self-assembly and aggregation
A De Simone, C Kitchen, AH Kwan, M Sunde, CM Dobson, D Frenkel - Proceedings of the National Academy of Sciences of the United States of America (2012) 109, 6951
(DOI: 10.1073/pnas.1118048109)
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 (2012) 231, 2634
(DOI: 10.1016/j.jcp.2011.12.004)
Layering, freezing, and re-entrant melting of hard spheres in soft confinement.
T Curk, A de Hoogh, FJ Martinez-Veracoechea, E Eiser, D Frenkel, J Dobnikar, ME Leunissen - Phys Rev E Stat Nonlin Soft Matter Phys (2012) 85, 021502
(DOI: 10.1103/PhysRevE.85.021502)
Predicting DNA-mediated colloidal pair interactions
BM Mognetti, P Varilly, S Angioletti-Uberti, FJ Martinez-Veracoechea, J Dobnikar, ME Leunissen, D Frenkel - Proceedings of the National Academy of Sciences of the United States of America (2012) 109, E378
(DOI: 10.1073/pnas.1119991109)
Layering, freezing, and re-entrant melting of hard spheres in soft confinement.
T Curk, A de Hoogh, FJ Martinez-Veracoechea, E Eiser, D Frenkel, J Dobnikar, ME Leunissen - Phys Rev E Stat Nonlin Soft Matter Phys (2012) 85, 021502
Understanding molecular simulation: From algorithms to applications
D Frenkel, B Smit - (2012)
Spiers Memorial Lecture: Effect of interaction specificity on the phase behaviour of patchy particles
N Dorsaz, L Filion, F Smallenburg, D Frenkel - Faraday Discussions (2012) 159, 9
(DOI: 10.1039/c2fd20070h)
Re-entrant melting as a design principle for DNA-coated colloids
S Angioletti-Uberti, BM Mognetti, D Frenkel - Nature Materials (2012) 11, 518


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