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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Monte Carlo sampling of a Markov web
GC Boulougouris, D Frenkel - Journal of Chemical Theory and Computation (
2005)
1, 389
(DOI:
10.1021/ct049900m)
Length, protein-protein interactions, and complexity
T Tan, D Frenkel, V Gupta, MW Deem - Physica A: Statistical Mechanics and its Applications (
2005)
350, 52
(DOI:
10.1016/j.physa.2004.11.021)
Modeling the phase diagram of carbon.
LM Ghiringhelli, JH Los, EJ Meijer, A Fasolino, D Frenkel - Physical Review Letters (
2005)
94, 145701
(DOI:
10.1103/PhysRevLett.94.145701)
Stresses inside critical nuclei.
A Cacciuto, D Frenkel - J Phys Chem B (
2005)
109, 6587
(DOI:
10.1021/jp0456483)
Monte Carlo study of hard pentagons
T Schilling, S Pronk, B Mulder, D Frenkel - Phys Rev E Stat Nonlin Soft Matter Phys (
2005)
71, 036138
(DOI:
10.1103/PhysRevE.71.036138)
Force barriers for membrane tube formation
G Koster, A Cacciuto, I Derenyi, D Frenkel, M Dogterom - Phys Rev Lett (
2005)
94, 068101
(DOI:
10.1103/PhysRevLett.94.068101)
Polymer crystallization driven by anisotropic interactions
WB Hu, D Frenkel - ADV POLYM SCI (
2005)
191, 1
(DOI:
10.1007/12_011)
Oriented primary crystal nucleation in lamellar diblock copolymer systems
WB Hu, D Frenkel - Faraday Discussions (
2005)
128, 253
(DOI:
10.1039/b403003f)
Numerical simulation of crystal nucleation in colloids
S Auer, D Frenkel - Advances in Polymer Science (
2005)
173, 149
(DOI:
10.1007/b99429)
