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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LATTICE-GAS AUTOMATA WITH ATTRACTIVE AND REPULSIVE INTERACTIONS
M GERITS, MH ERNST, D FRENKEL - Physical Review E (
1993)
48, 988
(DOI:
10.1103/PhysRevE.48.988)
MONTE-CARLO SIMULATIONS OF A 2-DIMENSIONAL HARD DIMER SYSTEM
KW WOJCIECHOWSKI, AC BRANKA, D FRENKEL - Physica A: Statistical Mechanics and its Applications (
1993)
196, 519
(DOI:
10.1016/0378-4371(93)90033-Z)
Velocity correlations in a one-dimensional lattice gas: Theory and simulations
T NAITOH, MH ERNST, MA VANDERHOEF, D FRENKEL - Physical Review E (
1993)
47, 4098
(DOI:
10.1103/PhysRevE.47.4098)
THE STABILITY OF THE AB13 CRYSTAL IN A BINARY HARD-SPHERE SYSTEM
MD ELDRIDGE, PA MADDEN, D FRENKEL - Molecular Physics (
1993)
79, 105
(DOI:
10.1080/00268979300101101)
CONFINEMENT FREE-ENERGY OF SEMIFLEXIBLE POLYMERS
M DIJKSTRA, D FRENKEL, HNW LEKKERKERKER - Physica A: Statistical Mechanics and its Applications (
1993)
193, 374
(DOI:
10.1016/0378-4371(93)90482-J)
ORDER THROUGH DISORDER - ENTROPY STRIKES BACK
D FRENKEL - PHYS WORLD (1993) 6, 24
Grand-canonical simulations of solvated ideal fermions. Evidence for phase separation
A ALAVI, D FRENKEL - The Journal of Chemical Physics (
1992)
97, 9249
(DOI:
10.1063/1.463300)
EVIDENCE FOR UNIVERSAL ASYMPTOTIC DECAY OF VELOCITY FLUCTUATIONS IN LORENTZ GASES
D FRENKEL, F VANLUIJN, PM BINDER - Europhysics Letters (EPL) (
1992)
20, 7
(DOI:
10.1209/0295-5075/20/1/002)
GRAND-CANONICAL SIMULATIONS OF POLYMERS, AND BEYOND
D FRENKEL - ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY (1992) 204, 95
Computer simulation studies of static and dynamical scaling in dilute solutions of excluded-volume polymers
AJC LADD, D FRENKEL - Macromolecules (
1992)
25, 3435
(DOI:
10.1021/ma00039a019)
