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.
|
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).
|
|
Fig.2. Heterogeneous crystal nucleation on disordered substrates is facilitated by wetting and capillary condensation.
|
Phase behavior of a simple model for membrane proteins
MG Noro, D Frenkel - The Journal of Chemical Physics (
2001)
114, 2477
(DOI:
10.1063/1.1338504)
Response to "Rotational velocity autocorrelation function of interacting Brownian particles"
CP Lowe, MHJ Hagen, D Frenkel - Physica A: Statistical Mechanics and its Applications (
2001)
289, 419
(DOI:
10.1016/S0378-4371(00)00533-1)
Phase behavior of model mixtures of colloidal disks and polymers
MA Bates, D Frenkel - Physical Review E (
2000)
62, 5225
(DOI:
10.1103/PhysRevE.62.5225)
Enhanced stability of layered phases in parallel hard spherocylinders due to addition of hard spheres
Z Dogic, D Frenkel, S Fraden - Physical Review E (
2000)
62, 3925
(DOI:
10.1103/PhysRevE.62.3925)
Extended corresponding-states behavior for particles with variable range attractions
MG Noro, D Frenkel - The Journal of Chemical Physics (
2000)
113, 2941
(DOI:
10.1063/1.1288684)
Phase behavior of two-dimensional hard rod fluids
MA Bates, D Frenkel - The Journal of Chemical Physics (
2000)
112, 10034
(DOI:
10.1063/1.481637)
Influence of vacancies on the melting transition of hard disks in two dimensions
MA Bates, D Frenkel - Physical Review E (
2000)
61, 5223
(DOI:
10.1103/PhysRevE.61.5223)
Finite-size corrections to the free energies of crystalline solids
JM Polson, E Trizac, S Pronk, D Frenkel - The Journal of Chemical Physics (
2000)
112, 5339
(DOI:
10.1063/1.481102)
The effect of temperature jumps during polymer crystallization
JPK Doye, D Frenkel - Polymer (
2000)
41, 1519
(DOI:
10.1016/S0032-3861(99)00309-2)
Perspective on "The effect of shape on the interaction of colloidal particles" - Onsager L (1949) Ann NY Acad Sci 51 : 627
D Frenkel - THEOR CHEM ACC (
2000)
103, 212
(DOI:
10.1007/s002149900018)
