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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Calculation of solid-fluid phase equilibria for systems of chain molecules
JM Polson, D Frenkel - The Journal of Chemical Physics (
1998)
109, 318
(DOI:
10.1063/1.476566)
Self-consistent dissipative particle dynamics algorithm
I Pagonabarraga, MHJ Hagen, D Frenkel - Europhysics Letters (EPL) (
1998)
42, 377
(DOI:
10.1209/epl/i1998-00258-6)
Infinitely thin disks exhibit a first order nematic-columnar phase transition
MA Bates, D Frenkel - Physical Review E (
1998)
57, 4824
(DOI:
10.1103/PhysRevE.57.4824)
The effect of chain stiffness on the phase behaviour of isolated homopolymers
JPK Doye, RP Sear, D Frenkel - The Journal of Chemical Physics (
1998)
108, 2134
(DOI:
10.1063/1.475592)
First-order nematic-smectic phase transition for hard spherocylinders in the limit of infinite aspect ratio
JM Polson, D Frenkel - PHYS REV E (1997) 56, R6260
Microscopic and mesoscopic simulation of entropic micelles
PG Bolhuis, D Frenkel - Physica A: Statistical Mechanics and its Applications (
1997)
244, 45
(DOI:
10.1016/S0378-4371(97)00240-9)
Enhancement of protein crystal nucleation by critical density fluctuations
PR tenWolde, D Frenkel - Science (
1997)
277, 1975
(DOI:
10.1126/science.277.5334.1975)
Structural, dynamical, electronic, and bonding properties of laser-heated silicon: An ab initio molecular-dynamics study
PL Silvestrelli, A Alavi, M Parrinello, D Frenkel - Physical Review B - Condensed Matter and Materials Physics (
1997)
56, 3806
(DOI:
10.1103/PhysRevB.56.3806)
Novel Monte Carlo approach to the dynamics of fluids: Single-particle diffusion, correlation functions, and phase ordering of binary fluids - Comment
CP Lowe, R vanRoij, D Frenkel - Physical Review Letters (
1997)
79, 1168
(DOI:
10.1103/PhysRevLett.79.1168)
Numerical study of the phase behavior of rodlike colloids with attractive interactions
PG Bolhuis, A Stroobants, D Frenkel, HNW Lekkerkerker - The Journal of Chemical Physics (
1997)
107, 1551
(DOI:
10.1063/1.474508)
