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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VELOCITY AUTOCORRELATION FUNCTION IN A 4-DIMENSIONAL LATTICE GAS
MA VANDERHOEF, M DIJKSTRA, D FRENKEL - Europhysics Letters (EPL) (
1992)
17, 39
(DOI:
10.1209/0295-5075/17/1/008)
Finite-size corrections to the chemical potential
JI Siepmann, IR McDonald, D Frenkel - Journal of Physics: Condenced Matter (
1992)
4, 679
(DOI:
10.1088/0953-8984/4/3/009)
CONFIGURATIONAL BIAS MONTE-CARLO - A NEW SAMPLING SCHEME FOR FLEXIBLE CHAINS
JI SIEPMANN, D FRENKEL - Molecular Physics (
1992)
75, 59
(DOI:
10.1080/00268979200100061)
SELF-DIFFUSION OF COLLOIDAL PARTICLES IN A 2-DIMENSIONAL SUSPENSION - ARE DEVIATIONS FROM FICK LAW EXPERIMENTALLY OBSERVABLE
MA VANDERHOEF, D FRENKEL, AJC LADD - Physical Review Letters (
1991)
67, 3459
(DOI:
10.1103/PhysRevLett.67.3459)
On the anisotropy of diffusion in nematic liquid crystals: test of a modified affine transformation model via molecular dynamics
S HESS, D FRENKEL, MP ALLEN - Molecular Physics (
1991)
74, 765
(DOI:
10.1080/00268979100102561)
Calculation of ion scattering yields from simulated crystal surfaces: theory and application to melting and non-melting Al surfaces
AWD VANDERGON, D FRENKEL, JWM FRENKEN, RJ SMITH, P STOLTZE - Surface Science (
1991)
256, 385
(DOI:
10.1016/0039-6028(91)90881-R)
Vapour-liquid equilibria of the hard core Yukawa fluid
B SMIT, D FRENKEL - Molecular Physics (
1991)
74, 35
(DOI:
10.1080/00268979100102031)
NOVEL SCHEME TO COMPUTE CHEMICAL-POTENTIALS OF CHAIN MOLECULES ON A LATTICE
GCAM MOOIJ, D FRENKEL - Molecular Physics (
1991)
74, 41
(DOI:
10.1080/00268979100102041)
COMPUTER-SIMULATION OF POLYMER-INDUCED CLUSTERING OF COLLOIDS
EJ MEIJER, D FRENKEL - Physical Review Letters (
1991)
67, 1110
(DOI:
10.1103/PhysRevLett.67.1110)
Extended mode coupling and simulations in cellular-automata fluids
T NAITOH, MH ERNST, MA VANDERHOEF, D FRENKEL - Physical Review A (
1991)
44, 2484
(DOI:
10.1103/PhysRevA.44.2484)
