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 COLLOID POLYMER MIXTURES
EJ MEIJER, D FRENKEL - Physica A: Statistical Mechanics and its Applications (
1995)
213, 130
(DOI:
10.1016/0378-4371(94)00154-L)
4TH LIBLICE-CONFERENCE ON THE STATISTICAL-MECHANICS OF LIQUIDS - JUNE 6-10, 1994, LAKE MILOVY, CZECH-REPUBLIC
PT CUMMINGS, D FRENKEL, KE GUBBINS, I NEZBEDA, WR SMITH - MOL SIMULAT (
1995)
15, 57
(DOI:
10.1080/08927029508022329)
Numerical study of the phase diagram of a mixture of spherical and rodlike colloids
P BOLHUIS, D FRENKEL - The Journal of Chemical Physics (
1994)
101, 9869
(DOI:
10.1063/1.467953)
Isostructural solid-solid transition in crystalline systems with short-ranged interaction
P BOLHUIS, M HAGEN, D FRENKEL - Physical Review E (
1994)
50, 4880
(DOI:
10.1103/PhysRevE.50.4880)
Ab Initio molecular dynamics with excited electrons
A ALAVI, J KOHANOFF, M PARRINELLO, D FRENKEL - Physical Review Letters (
1994)
73, 2599
(DOI:
10.1103/PhysRevLett.73.2599)
DETERMINATION OF PHASE-DIAGRAMS FOR THE HARD-CORE ATTRACTIVE YUKAWA SYSTEM
MHJ HAGEN, D FRENKEL - The Journal of Chemical Physics (
1994)
101, 4093
(DOI:
10.1063/1.467526)
CONSTANT-PRESSURE MONTE-CARLO SIMULATIONS FOR LATTICE MODELS
AD MACKIE, AZ PANAGIOTOPOULOS, D FRENKEL, SK KUMAR - Europhysics Letters (EPL) (
1994)
27, 549
(DOI:
10.1209/0295-5075/27/7/010)
PHASE-SEPARATION IN BINARY HARD-CORE MIXTURES
M DIJKSTRA, D FRENKEL, JP HANSEN - The Journal of Chemical Physics (
1994)
101, 3179
(DOI:
10.1063/1.468468)
SIMULATION STUDY OF A 2-DIMENSIONAL SYSTEM OF SEMIFLEXIBLE POLYMERS
M DIJKSTRA, D FRENKEL - Physical Review E (
1994)
50, 349
(DOI:
10.1103/PhysRevE.50.349)
The simulation of entropic phase transitions
D FRENKEL - Journal of Physics: Condensed Matter (
1994)
6, A71
(DOI:
10.1088/0953-8984/6/23A/008)
