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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Phase behavior of lyotropic liquid crystals
D Frenkel - ADVANCES IN THE COMPUTER SIMULATIONS OF LIQUID CRYSTALS (1999) 545, 51
From van der Waals to protein crystallisation
D Frenkel, PR Ten Wolde - STRUCTURE AND DYNAMICS OF MATERIALS IN THE MESOSCOPIC DOMAIN (1999), 139
Numerical study of gas-liquid nucleation in partially miscible binary mixtures
PR ten Wolde, D Frenkel - The Journal of Chemical Physics (
1998)
109, 9919
(DOI:
10.1063/1.477682)
Crystallization of a polymer on a surface
JPK Doye, D Frenkel - The Journal of Chemical Physics (
1998)
109, 10033
(DOI:
10.1063/1.477672)
Computer simulation study of gas-liquid nucleation in a Lennard-Jones system
PR ten Wolde, D Frenkel - The Journal of Chemical Physics (
1998)
109, 9901
(DOI:
10.1063/1.477658)
Algebraic decay of velocity fluctuations near a wall
I Pagonabarraga, MHJ Hagen, CP Lowe, D Frenkel - Physical Review E (
1998)
58, 7288
(DOI:
10.1103/PhysRevE.58.7288)
Coil-globule transition in gas-liquid nucleation of polar fluids
PR ten Wolde, DW Oxtoby, D Frenkel - Physical Review Letters (
1998)
81, 3695
(DOI:
10.1103/PhysRevLett.81.3695)
Influence of polydispersity on the phase behavior of colloidal liquid crystals: A Monte Carlo simulation study
MA Bates, D Frenkel - The Journal of Chemical Physics (
1998)
109, 6193
(DOI:
10.1063/1.477248)
Mechanism of thickness determination in polymer crystals
JPK Doye, D Frenkel - Physical Review Letters (
1998)
81, 2160
(DOI:
10.1103/PhysRevLett.81.2160)
Non-Fickian diffusion in colloidal glasses
MHJ Hagen, D Frenkel, CP Lowe - The Journal of Chemical Physics (
1998)
109, 275
(DOI:
10.1063/1.476562)
