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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Understanding liquids: A computer game?
D Frenkel, JP Hansen - PHYS WORLD (1996) 9, 35
Hot electrons and the approach to metallic behaviour in K-x(KCl)(1-x)
PL Silvestrelli, A Alavi, M Parrinello, D Frenkel - Europhysics Letters (EPL) (
1996)
33, 551
(DOI:
10.1209/epl/i1996-00377-0)
Understanding molecular simulation: From algorithms to applications
D Frenkel, B Smit - Understanding molecular simulation: From algorithms to applications (1996)
Statistical mechanics for computer simulators
D Frenkel - MONTE CARLO AND MOLECULAR DYNAMICS OF CONDENSED MATTER SYSTEMS (1996) 49, 3
Solid-solid and liquid-solid phase equilibria for the restricted primitive model
B Smit, K Esselink, D Frenkel - Molecular Physics (
1996)
87, 159
(DOI:
10.1080/00268979600100081)
Simulation of homogeneous crystal nucleation close to coexistence
PR tenWolde, MJ RuizMontero, D Frenkel - Faraday Discussions (
1996)
104, 93
(DOI:
10.1039/fd9960400093)
Old and new phases in complex liquids
D Frenkel - REV I FR PETROL (1996) 51, 141
Liquid-like behavior ln solids
D Frenkel, P Bladon, P Bolhuis, M Hagen - Molecular Simulation (
1996)
16, 127
(DOI:
10.1080/08927029608024067)
Configurational-bias Monte Carlo
D Frenkel, G Mooij - MONTE CARLO AND MOLECULAR DYNAMICS OF CONDENSED MATTER SYSTEMS (1996) 49, 163
A systematic optimization scheme for configurational bias Monte Carlo
GCAM Mooij, D Frenkel - Molecular Simulation (
1996)
17, 41
(DOI:
10.1080/08927029608024093)
