Department of Chemistry

portrait of Professor Daan Frenkel ForMemRS

Professor Daan Frenkel ForMemRS

Trinity College

Groups: Frenkel group website, Theory

Telephone: 01223 336376
             01223 336341

E-mail: df246@cam.ac.uk

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.

Publications

Structure of the hard ellipsoid fluid
J TALBOT, D KIVELSON, MP ALLEN, GT EVANS, D FRENKEL - The Journal of Chemical Physics (1990) 92, 3048
(DOI: 10.1063/1.457902)
Simulation of diffusion in a two-dimensional lattice-gas cellular automaton: A test of mode-coupling theory
D FRENKEL, MH ERNST - Physical Review Letters (1989) 63, 2165
(DOI: 10.1103/PhysRevLett.63.2165)
AN EXPLICIT EXPRESSION FOR FINITE-SIZE CORRECTIONS TO THE CHEMICAL-POTENTIAL
B SMIT, D FRENKEL - Journal of Physics: Condensed Matter (1989) 1, 8659
(DOI: 10.1088/0953-8984/1/44/035)
COMPUTER-SIMULATIONS IN THE GIBBS ENSEMBLE
B SMIT, P DESMEDT, D FRENKEL - Molecular Physics (1989) 68, 931
(DOI: 10.1080/00268978900102641)
Calculation of the chemical potential in the Gibbs ensemble
B SMIT, D FRENKEL - Molecular Physics (1989) 68, 951
(DOI: 10.1080/00268978900102651)
COMPUTER-SIMULATION OF SOLID LIQUID COEXISTENCE IN BINARY HARD-SPHERE MIXTURES
WGT KRANENDONK, D FRENKEL - Journal of Physics: Condensed Matter (1989) 1, 7735
(DOI: 10.1088/0953-8984/1/41/026)
Role of long-range interactions in the melting of a metallic surface
B PLUIS, TN TAYLOR, D FRENKEL, JF VANDERVEEN - Physical Review B (1989) 40, 1353
(DOI: 10.1103/PhysRevB.40.1353)
Molecular dynamics simulation using hard particles
MP ALLEN, D FRENKEL, J TALBOT - Computer Physics Reports (1989) 9, 301
(DOI: 10.1016/0167-7977(89)90009-9)
MONTE-CARLO STUDY OF ROD-LIKE MOLECULES - A TEST OF PERTURBATION-THEORY FOR THE KIHARA MODEL
C VEGA, D FRENKEL - MOLECULAR PHYSICS (1989) 67, 633
(DOI: 10.1080/00268978900101331)
Accuracy of Enskog theory for rotational versus translational motion: A molecular-dynamics study
J TALBOT, MP ALLEN, GT EVANS, D FRENKEL, D KIVELSON - Physical Review A (1989) 39, 4330
(DOI: 10.1103/PhysRevA.39.4330)


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