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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TAGGED PARTICLE DIFFUSION IN 3D LATTICE GAS CELLULAR AUTOMATA
MA VANDERHOEF, D FRENKEL - Physica D: Nonlinear Phenomena (
1991)
47, 191
(DOI:
10.1016/0167-2789(91)90289-L)
SURFACE-INDUCED MELTING AND FREEZING .2. A SEMIEMPIRICAL LANDAU-TYPE MODEL
B PLUIS, D FRENKEL, JF VANDERVEEN - Surface Science (
1990)
239, 282
(DOI:
10.1016/0039-6028(90)90231-V)
FROM LATTICE GASES TO POLYMERS
D FRENKEL - JOURNAL OF PHYSICS-CONDENSED MATTER (1990) 2, SA265
Short-time correlations in liquids: Molecular-dynamics simulation of hard spheroids
J TALBOT, D KIVELSON, G TARJUS, MP ALLEN, GT EVANS, D FRENKEL - Physical Review Letters (
1990)
65, 2828
(DOI:
10.1103/PhysRevLett.65.2828)
DISSIPATIVE HYDRODYNAMIC INTERACTIONS VIA LATTICE-GAS CELLULAR AUTOMATA
AJC LADD, D FRENKEL - Physics of Fluids A: Fluid Dynamics (
1990)
2, 1921
(DOI:
10.1063/1.857667)
MONTE-CARLO SIMULATION OF 2-DIMENSIONAL HARD ELLIPSES
JA CUESTA, D FRENKEL - Physical Review A (
1990)
42, 2126
(DOI:
10.1103/PhysRevA.42.2126)
Direct measurement of correlation functions in a lattice Lorentz gas
PM BINDER, D FRENKEL - Physical Review A (
1990)
42, 2463
(DOI:
10.1103/PhysRevA.42.2463)
LOCATION OF MELTING-POINT AT 300-K OF NITROGEN BY MONTE-CARLO SIMULATION
EJ MEIJER, D FRENKEL, RA LESAR, AJC LADD - The Journal of Chemical Physics (
1990)
92, 7570
(DOI:
10.1063/1.458193)
LONG-TIME TAILS OF THE VELOCITY AUTOCORRELATION FUNCTION IN 2-DIMENSIONAL AND 3-DIMENSIONAL LATTICE-GAS CELLULAR AUTOMATA - A TEST OF MODE-COUPLING THEORY
MA VANDERHOEF, D FRENKEL - Physical Review A (
1990)
41, 4277
(DOI:
10.1103/PhysRevA.41.4277)
PHASE-DIAGRAM OF A SYSTEM OF HARD SPHEROCYLINDERS BY COMPUTER-SIMULATION
JAC VEERMAN, D FRENKEL - Physical Review A (
1990)
41, 3237
(DOI:
10.1103/PhysRevA.41.3237)
