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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Numerical prediction of absolute crystallization rates in hard-sphere colloids
S Auer, D Frenkel - The Journal of Chemical Physics (
2004)
120, 3015
(DOI:
10.1063/1.1638740)
Multiple histogram method and static Monte Carlo sampling
MA Inda, D Frenkel - Macromolecular Theory and Simulations (
2004)
13, 36
(DOI:
10.1002/mats.200350040)
Self-poisoning of crystal nuclei in hard-rod liquids
T Schilling, D Frenkel - PHYSICS OF COMPLEX SYSTEMS (NEW ADVANCES AND PERSPECTIVES) (2004) 155, 583
Quantitative prediction of crystal-nucleation rates for spherical colloids: a computational approach.
S Auer, D Frenkel - Annual Review of Physical Chemistry (
2004)
55, 333
(DOI:
10.1146/annurev.physchem.55.091602.094402)
Intramolecular nucleation model for polymer crystallization
WB Hu, D Frenkel, VBF Mathot - Macromolecules (
2003)
36, 8178
(DOI:
10.1021/ma0344285)
Solid-liquid interfacial free energy of small colloidal hard-sphere crystals
A Cacciuto, S Auer, D Frenkel - The Journal of Chemical Physics (
2003)
119, 7467
(DOI:
10.1063/1.1607307)
Designing refoldable model molecules.
I Coluzza, HG Muller, D Frenkel - Phys Rev E Stat Nonlin Soft Matter Phys (
2003)
68, 046703
(DOI:
10.1103/PhysRevE.68.046703)
Line tension controls wall-induced crystal nucleation in hard-sphere colloids
S Auer, D Frenkel - Phys Rev Lett (
2003)
91, 015703
(DOI:
10.1103/PhysRevLett.91.015703)
Large difference in the elastic properties of fcc and hcp hard-sphere crystals
S Pronk, D Frenkel - Phys Rev Lett (
2003)
90, 255501
(DOI:
10.1103/PhysRevLett.90.255501)
Dynamic pruned-enriched Rosenbluth method
N Combe, TJH Vlugt, PR Ten Woldel, D Frenkel - Molecular Physics (
2003)
101, 1675
(DOI:
10.1080/0026897031000094461)
