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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PHASE-DIAGRAM OF A SYSTEM OF HARD ELLIPSOIDS
D FRENKEL, BM MULDER, JP MCTAGUE - Physical Review Letters (
1984)
52, 287
(DOI:
10.1103/PhysRevLett.52.287)
New Monte Carlo method to compute the free energy of arbitrary solids. Application to the fcc and hcp phases of hard spheres
D FRENKEL, AJC LADD - The Journal of Chemical Physics (
1984)
81, 3188
(DOI:
10.1063/1.448024)
MONTE-CARLO STUDY OF THE ISOTROPIC AND NEMATIC PHASES OF INFINITELY THIN HARD PLATELETS
R EPPENGA, D FRENKEL - Molecular Physics (
1984)
52, 1303
(DOI:
10.1080/00268978400101951)
Molecular dynamics study of the dynamical properties of an assembly of infinitely thin hard rods
D FRENKEL, JF MAGUIRE - Molecular Physics (
1983)
49, 503
(DOI:
10.1080/00268978300101331)
A Monte Carlo simulation study of the two-dimensional melting mechanism
MP ALLEN, D FRENKEL, W GIGNAC, JP MCTAGUE - The Journal of Chemical Physics (
1983)
78, 4206
(DOI:
10.1063/1.445098)
Monte Carlo study of the isotropic-nematic transition in a fluid of thin hard disks
D FRENKEL, R EPPENGA - Physical Review Letters (
1982)
49, 1089
(DOI:
10.1103/PhysRevLett.49.1089)
Molecular Dynamics Study of Infinitely Thin Hard Rods: Scaling Behavior of Transport Properties
D FRENKEL, JF MAGUIRE - Physical Review Letters (
1981)
47, 1025
(DOI:
10.1103/PhysRevLett.47.1025)
Pressure broadening of acetylene rotational Raman lines by argon
M CERUTI, D FRENKEL, JP MCTAGUE - The Journal of Physical Chemistry (
1980)
84, 2694
(DOI:
10.1021/j100458a006)
Molecular dynamics studies of orientational and collision-induced light scattering in molecular fluids
D FRENKEL, JP MCTAGUE - The Journal of Chemical Physics (
1980)
72, 2801
(DOI:
10.1063/1.439429)
