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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Computer simulation of hard-core models for liquid crystals
D FRENKEL - Computer Physics Communications (
1987)
44, 243
(DOI:
10.1016/0010-4655(87)90079-8)
NONLINEAR CONDUCTIVITY IN MORPHOLINIUM (TCNQ)2 SALTS
HFF JOS, D FRENKEL, G HOOYER, J VANBAARDEWIJK - Journal of physics. C. Solid state physics (
1987)
20, 2109
(DOI:
10.1088/0022-3719/20/14/012)
VELOCITY AUTOCORRELATION FUNCTIONS IN A 2D LATTICE LORENTZ GAS - COMPARISON OF THEORY AND COMPUTER-SIMULATION
D FRENKEL - Physics Letters A (
1987)
121, 385
(DOI:
10.1016/0375-9601(87)90482-8)
Orientational order and solid-liquid coexistence in the two-dimensional Lennard-Jones system
C UDINK, D FRENKEL - Physical Review B (
1987)
35, 6933
(DOI:
10.1103/PhysRevB.35.6933)
Observation of dynamical precursors of the isotropic-nematic transition by computer simulation
MP ALLEN, D FRENKEL - Physical Review Letters (
1987)
58, 1748
(DOI:
10.1103/PhysRevLett.58.1748)
Partial enthalpies and related quantities in mixtures from computer simulation
P SINDZINGRE, G CICCOTTI, C MASSOBRIO, D FRENKEL - Chemical Physics Letters (
1987)
136, 35
(DOI:
10.1016/0009-2614(87)87294-9)
OBJECTIONS TO HANDEL QUANTUM-THEORY OF 1/F NOISE
TM NIEUWENHUIZEN, D FRENKEL, NG VANKAMPEN - Physical Review A (
1987)
35, 2750
(DOI:
10.1103/PhysRevA.35.2750)
MEASUREMENTS OF THE RATIO OF THE FRANK CONSTANTS FOR SPLAY AND BEND IN NEMATICS OF DISK-LIKE MOLECULES
T WARMERDAM, D FRENKEL, RJJ ZIJLSTRA - Journal de physique Paris (
1987)
48, 319
(DOI:
10.1051/jphys:01987004802031900)
Simulation of liquids and solids
G Ciccotti, D Frenkel, IR McDonald - (1987)
Evidence for one-, two-, and three-dimensional order in a system of hard parallel spherocylinders
A Stroobants, HNW Lekkerkerker, D Frenkel - Physical Review A (1987) 36, 2929
