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.
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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).
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Fig.2. Heterogeneous crystal nucleation on disordered substrates is facilitated by wetting and capillary condensation.
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Modeling the phase behavior of the membrane binding protein annexin V
MG Noro, MA Bates, A Brisson, D Frenkel - Langmuir (
2002)
18, 2988
(DOI:
10.1021/la0156356)
Colloidal systems. Playing tricks with designer "atoms".
D Frenkel - Science (
2002)
296, 65
(DOI:
10.1126/science.1070865)
Understanding molecular simulation
D Frenkel, B Smit - (2002)
The hard ellipsoid-of-revolution fluid. I. Monte Carlo simulations - Comment
D Frenkel, BM Mulder - Molecular Physics (
2002)
100, 201
(DOI:
10.1080/00268970110088992)
Lattice-Boltzmann method for the simulation of transport phenomena in charged colloids.
J Horbach, D Frenkel - Phys Rev E Stat Nonlin Soft Matter Phys (2001) 64, 061507
Lattice-Boltzmann method for the simulation of transport phenomena in charged colloids
J Horbach, D Frenkel - Physical Review E (
2001)
6406, 061507
(DOI:
10.1103/PhysRevE.64.061507)
Suppression of crystal nucleation in polydisperse colloids due to increase of the surface free energy
S Auer, D Frenkel - Nature (
2001)
413, 711
(DOI:
10.1038/35099513)
Dissipative particle dynamics for interacting systems
I Pagonabarraga, D Frenkel - The Journal of Chemical Physics (
2001)
115, 5015
(DOI:
10.1063/1.1396848)
Point defects in hard-sphere crystals
S Pronk, D Frenkel - The Journal of Physical Chemistry B (
2001)
105, 6722
(DOI:
10.1021/jp010779e)
Prediction of absolute crystal-nucleation rate in hard-sphere colloids.
S Auer, D Frenkel - Nature (
2001)
409, 1020
(DOI:
10.1038/35059035)
