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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Speed-up of Monte Carlo simulations by sampling of rejected states.
D Frenkel - Proceedings of the National Academy of Sciences (
2004)
101, 17571
(DOI:
10.1073/pnas.0407950101)
Designing specificity of protein-substrate interactions
I Coluzza, D Frenkel - Phys Rev E Stat Nonlin Soft Matter Phys (
2004)
70, 051917
(DOI:
10.1103/PhysRevE.70.051917)
Simulating colloids with Baxter's adhesive hard sphere model
MA Miller, D Frenkel - Journal of Physics: Condensed Matter (
2004)
16, S4901
(DOI:
10.1088/0953-8984/16/42/008)
Breakdown of classical nucleation theory near isostructural phase transitions.
A Cacciuto, S Auer, D Frenkel - Physical Review Letters (
2004)
93, 166105
(DOI:
10.1103/PhysRevLett.93.166105)
Homogeneous nucleation of colloidal melts under the influence of shearing fields
R Blaak, S Auer, D Frenkel, H Lowen - Journal of Physics: Condensed Matter (
2004)
16, S3873
(DOI:
10.1088/0953-8984/16/38/007)
The steady state of heterogeneous catalysis, studied by first-principles statistical mechanics
K Reuter, D Frenkel, M Scheffler - Physical Review Letters (
2004)
93, ARTN 116105
(DOI:
10.1103/PhysRevLett.93.116105)
Crystal nucleation of colloidal suspensions under shear
R Blaak, S Auer, D Frenkel, H Lowen - Physical Review Letters (
2004)
93, 068303
(DOI:
10.1103/PhysRevLett.93.068303)
Discrete solution of the electrokinetic equations
F Capuani, I Pagonabarraga, D Frenkel - The Journal of Chemical Physics (
2004)
121, 973
(DOI:
10.1063/1.1760739)
Phase diagram of the adhesive hard sphere fluid
MA Miller, D Frenkel - The Journal of Chemical Physics (
2004)
121, 535
(DOI:
10.1063/1.1758693)
Effect of metastable liquid - Liquid demixing on the morphology of nucleated polymer crystals
WB Hu, D Frenkel - Macromolecules (
2004)
37, 4336
(DOI:
10.1021/ma049581t)
