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

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 - J PHYS CHEM-US (1980) 84, 2694
(DOI: 10.1021/j100458a006)
MOLECULAR-DYNAMICS STUDIES OF ORIENTATIONAL AND COLLISION-INDUCED LIGHT-SCATTERING IN MOLECULAR FLUIDS
D FRENKEL, JP MCTAGUE - J CHEM PHYS (1980) 72, 2801
(DOI: 10.1063/1.439429)
COMPUTER-SIMULATIONS OF FREEZING AND SUPERCOOLED LIQUIDS
D FRENKEL, JP MCTAGUE - ANNU REV PHYS CHEM (1980) 31, 491
(DOI: 10.1146/annurev.pc.31.100180.002423)
RAMAN-SPECTRUM OF ARGON DIMERS
D FRENKEL, JP MCTAGUE - J CHEM PHYS (1979) 70, 2695
(DOI: 10.1063/1.437855)
MOLECULAR-DYNAMICS TEST OF THE HALPERIN-NELSON 2-DIMENSIONAL MELTING THEORY
D FRENKEL, JP MCTAGUE - BULLETIN OF THE AMERICAN PHYSICAL SOCIETY (1979) 24, 362
EVIDENCE FOR AN ORIENTATIONALLY ORDERED 2-DIMENSIONAL FLUID PHASE FROM MOLECULAR-DYNAMICS CALCULATIONS
D FRENKEL, JP MCTAGUE - PHYS REV LETT (1979) 42, 1632
(DOI: 10.1103/PhysRevLett.42.1632)
Experimental and calculated cross sections for pressure broadening of pure rotational Raman lines of HCl
GJQ VANDERPEIJL, D FRENKEL, J VANDERELSKEN - Chemical Physics Letters (1978) 56, 602
(DOI: 10.1016/0009-2614(78)89050-2)
Determination of potential energy surfaces for Ar-HCl and Kr-HCl from rotational linebroadening data
JG KIRCZ, GJQ VANDERPEYL, J VANDERELSKEN, D FRENKEL - The Journal of Chemical Physics (1978) 69, 4606
(DOI: 10.1063/1.436412)


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