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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Phase behavior and crystallization kinetics of poly-12-hydroxystearic-coated polymethylmethacrylate colloids.
S Auer, WCK Poon, D Frenkel - Phys Rev E Stat Nonlin Soft Matter Phys (
2003)
67, 020401
(DOI:
10.1103/PhysRevE.67.020401)
Calculation of the melting point of NaCl by molecular simulation
J Anwar, D Frenkel, MG Noro - The Journal of Chemical Physics (
2003)
118, 728
(DOI:
10.1063/1.1522375)
Hormonal regulation of calcium homeostasis in two breeds of dogs during growth at different rates
MA Tryfonidou, MS Holl, M Vastenburg, MA Oosterlaken-Dijksterhuis, DH Birkenḧager-Frenkel, WE Van Den Brom, HAW Hazewinkel - Journal of Animal Science (2003) 81, 1568
Biased Monte Carlo methods
D Frenkel - MONTE CARLO METHOD IN THE PHYSICAL SCIENCES (2003) 690, 99
Density functional approach to helium at finite temperature
T Biben, D Frenkel - Journal of Physics: Condensed Matter (
2002)
14, 9077
(DOI:
10.1088/0953-8984/14/40/302)
Smectic filaments in colloidal suspensions of rods
D Frenkel, T Schilling - Phys Rev E Stat Nonlin Soft Matter Phys (
2002)
66, 041606
(DOI:
10.1103/PhysRevE.66.041606)
Simulation of shish-kebab crystallite induced by a single prealigned macromolecule
WB Hu, D Frenkel, VBF Mathot - Macromolecules (
2002)
35, 7172
(DOI:
10.1021/ma0255581)
Crystallization of weakly charged colloidal spheres: a numerical study
S Auer, D Frenkel - Journal of Physics: Condensed Matter (
2002)
14, 7667
(DOI:
10.1088/0953-8984/14/33/308)
Computer simulation of the phase behavior of a model membrane protein: Annexin V
MA Bates, MG Noro, D Frenkel - The Journal of Chemical Physics (
2002)
116, 7217
(DOI:
10.1063/1.1463423)
