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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Lattice-model study of the thermodynamic interplay of polymer crystallization and liquid-liquid demixing
WB Hu, D Frenkel, VBF Mathot - The Journal of Chemical Physics (
2003)
118, 10343
(DOI:
10.1063/1.1572462)
Fluid-fluid coexistence in colloidal systems with short-ranged strongly directional attraction
N Kern, D Frenkel - The Journal of Chemical Physics (
2003)
118, 9882
(DOI:
10.1063/1.1569473)
Numerical calculation of the melting phase diagram of low molecular-weight polyethylene
C Das, D Frenkel - The Journal of Chemical Physics (
2003)
118, 9433
(DOI:
10.1063/1.1568934)
Phase behavior of a lattice protein model
N Combe, D Frenkel - The Journal of Chemical Physics (
2003)
118, 9015
(DOI:
10.1063/1.1567256)
Velocity fluctuations and dispersion in a simple porous medium.
F Capuani, D Frenkel, CP Lowe - Phys Rev E Stat Nonlin Soft Matter Phys (
2003)
67, 056306
(DOI:
10.1103/PhysRevE.67.056306)
Competition of percolation and phase separation in a fluid of adhesive hard spheres.
MA Miller, D Frenkel - Phys Rev Lett (
2003)
90, 135702
(DOI:
10.1103/PhysRevLett.90.135702)
Phase transitions of bulk statistical copolymers studied by dynamic Monte Carlo simulations
WB Hu, VBF Mathot, D Frenkel - Macromolecules (
2003)
36, 2165
(DOI:
10.1021/ma0213854)
Free energy barrier to melting of single-chain polymer crystallite
WB Hu, D Frenkel, VBF Mathot - The Journal of Chemical Physics (
2003)
118, 3455
(DOI:
10.1063/1.1553980)
Sectorization of a lamellar polymer crystal studied by dynamic Monte Carlo simulations
WB Hu, D Frenkel, VBF Mathot - Macromolecules (
2003)
36, 549
(DOI:
10.1021/ma0258531)
