Frenkel | Department of Chemistry

Professor Daan Frenkel ForMemRS

Telephone: 01223 336376
01223 336341

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

COMPUTER-SIMULATION OF SOLID LIQUID COEXISTENCE IN BINARY HARD-SPHERE MIXTURES

WGT KRANENDONK, D FRENKEL - J PHYS-CONDENS MAT (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 - PHYS REV 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)

COMPUTER-SIMULATION OF CRYSTAL NUCLEATION OF PARALLEL HARD SPHEROCYLINDERS

JAC VEERMAN, D FRENKEL - PHYSICA A (1989) 156, 599
(DOI: 10.1016/0378-4371(89)90083-6)

COMPUTATION OF PARTIAL ENTHALPIES OF VARIOUS LENNARD-JONES MODEL MIXTURES BY NPT MOLECULAR-DYNAMICS

R VOGELSANG, C HOHEISEL, P SINDZINGRE, G CICCOTTI, D FRENKEL - J PHYS-CONDENS MAT (1989) 1, 957
(DOI: 10.1088/0953-8984/1/5/012)

CALCULATION OF PARTIAL ENTHALPIES OF AN ARGON-KRYPTON MIXTURE BY NPT MOLECULAR-DYNAMICS

P SINDZINGRE, C MASSOBRIO, G CICCOTTI, D FRENKEL - CHEM PHYS (1989) 129, 213
(DOI: 10.1016/0301-0104(89)80007-2)

COLUMNAR ORDERING AS AN EXCLUDED-VOLUME EFFECT

D FRENKEL - LIQ CRYST (1989) 5, 929
(DOI: 10.1080/02678298908026399)

Smectic ordering in nematic and smectic liquid-crystalline films probed by means of surface light scattering

A BOTTGER, D FRENKEL, JGH JOOSTEN, G KROOSHOF - Physical Review A (1988) 38, 6316
(DOI: 10.1103/PhysRevA.38.6316)

General
Research Interests
Teaching
Personal
Funding

Department of Chemistry

Professor Daan Frenkel ForMemRS

Publications

General

Research Interests

Teaching

Personal

Funding