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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Entropy difference between crystal phases
PG Bolhuis, D Frenkel, SC Mau, DA Huse - NATURE (
1997)
388, 235
(DOI:
10.1038/40779)
Demixing in hard ellipsoid rod-plate mixtures
PJ Camp, MP Allen, PG Bolhuis, D Frenkel - The Journal of Chemical Physics (
1997)
106, 9270
(DOI:
10.1063/1.474012)
Deviations from Fick's law in Lorentz gases
CP Lowe, D Frenkel, MA vanderHoef - Journal of Statistical Physics (
1997)
87, 1229
(DOI:
10.1007/BF02181281)
Algebraic decay of velocity fluctuations in a confined fluid
MHJ Hagen, I Pagonabarraga, CP Lowe, D Frenkel - Physical Review Letters (
1997)
78, 3785
(DOI:
10.1103/PhysRevLett.78.3785)
Simulation of phase coexistence for complex molecules
D Frenkel, B Smit - Computers in Physics (
1997)
11, 246
(DOI:
10.1063/1.168607)
Efficient schemes to compute diffusive barrier crossing rates
MJ RuizMontero, D Frenkel, JJ Brey - MOLECULAR PHYSICS (
1997)
90, 925
(DOI:
10.1080/002689797171922)
Phase behavior of colloid plus polydisperse polymer mixtures
RP Sear, D Frenkel - Physical Review E (
1997)
55, 1677
(DOI:
10.1103/PhysRevE.55.1677)
Isostructural solid-solid transitions in systems with a repulsive 'shoulder' potential
P Bolhuis, D Frenkel - Journal of Physics: Condensed Matter (
1997)
9, 381
(DOI:
10.1088/0953-8984/9/2/006)
Tracing the phase boundaries of hard spherocylinders
P Bolhuis, D Frenkel - The Journal of Chemical Physics (
1997)
106, 666
(DOI:
10.1063/1.473404)
Phase separation in mixtures of a rodlike colloid and two or more rodlike polymers
RP Sear, D Frenkel - The Journal of Chemical Physics (
1996)
105, 10632
(DOI:
10.1063/1.472949)
