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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THE SUPER LONG-TIME DECAY OF VELOCITY FLUCTUATIONS IN A 2-DIMENSIONAL FLUID
CP LOWE, D FRENKEL - Physica A: Statistical Mechanics and its Applications (
1995)
220, 251
(DOI:
10.1016/0378-4371(95)00208-O)
Numerical Evidence for bcc Ordering at the Surface of a Critical fcc Nucleus
PR TENWOLDE, MJ RUIZMONTERO, D FRENKEL - Physical Review Letters (
1995)
75, 2714
(DOI:
10.1103/PhysRevLett.75.2714)
Ab initio calculation of the sound velocity of dense hydrogen: implications for models of Jupiter.
A ALAVI, M PARRINELLO, D FRENKEL - Science (
1995)
269, 1252
(DOI:
10.1126/science.7652571)
TRANSVERSE INTERLAYER ORDER IN LYOTROPIC SMECTIC LIQUID-CRYSTALS
R VANROIJ, P BOLHUIS, B MULDER, D FRENKEL - PHYS REV E (1995) 52, R1277
LONG-TIME TAILS IN ANGULAR-MOMENTUM CORRELATIONS
CP LOWE, D FRENKEL, AJ MASTERS - The Journal of Chemical Physics (
1995)
103, 1582
(DOI:
10.1063/1.469780)
Simulation study of the isotropic-to-nematic transitions of semiflexible polymers
M DIJKSTRA, D FRENKEL - Physical Review E (
1995)
51, 5891
(DOI:
10.1103/PhysRevE.51.5891)
Non-Boltzmann behavior from the Boltzmann equation
MHJ HAGEN, CP LOWE, D FRENKEL - Physical Review E (
1995)
51, 4287
(DOI:
10.1103/PhysRevE.51.4287)
DISLOCATION UNBINDING IN DENSE 2-DIMENSIONAL CRYSTALS
P BLADON, D FRENKEL - Physical Review Letters (
1995)
74, 2519
(DOI:
10.1103/PhysRevLett.74.2519)
Numerical techniques to study complex liquids
D Frenkel - OBSERVATION, PREDICTION AND SIMULATION OF PHASE TRANSITIONS IN COMPLEX FLUIDS (1995) 460, 357
Long time tails in stress correlation functions
MHJ Hagen, CP Lowe, D Frenkel - 25 YEARS OF NON-EQUILIBRIUM STATISTICAL MECHANICS (1995) 445, 240
