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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Depletion effects in binary hard-sphere fluids
T Biben, P Bladon, D Frenkel - Journal of Physics: Condensed Matter (
1996)
8, 10799
(DOI:
10.1088/0953-8984/8/50/008)
Do hydrodynamic dispersion coefficients exist?
CP Lowe, D Frenkel - Physical Review Letters (
1996)
77, 4552
(DOI:
10.1103/PhysRevLett.77.4552)
Simulating polymer liquid crystals
P Bladon, D Frenkel - Journal of Physics: Condensed Matter (
1996)
8, 9445
(DOI:
10.1088/0953-8984/8/47/043)
Ab initio molecular dynamics simulation of laser melting of silicon
PL Silvestrelli, A Alavi, M Parrinello, D Frenkel - Physical Review Letters (
1996)
77, 3149
(DOI:
10.1103/PhysRevLett.77.3149)
Liquid-like behavior in colloidal crystals
D Frenkel, P Bladon, P Bolhuis, M Hagen - Physica B: Condensed Matter (
1996)
228, 33
(DOI:
10.1016/S0921-4526(96)00332-8)
Effect of nutrient diffusion and flow on coral morphology
JA Kaandorp, CP Lowe, D Frenkel, PMA Sloot - Physical Review Letters (
1996)
77, 2328
(DOI:
10.1103/PhysRevLett.77.2328)
Short-time dynamics of colloidal suspensions
CP Lowe, D Frenkel - Physical Review E (
1996)
54, 2704
(DOI:
10.1103/PhysRevE.54.2704)
Numerical calculation of the rate of crystal nucleation in a Lennard-Jones system at moderate undercooling
PR tenWolde, MJ RuizMontero, D Frenkel - J CHEM PHYS (1996) 104, 9932
Nonmetal-metal transition in metal-molten-salt solutions
PL Silvestrelli, A Alavi, M Parrinello, D Frenkel - Physical Review B - Condensed Matter and Materials Physics (
1996)
53, 12750
(DOI:
10.1103/PhysRevB.53.12750)
Long-time tails in angular momentum correlations - Response
CP Lowe, D Frenkel, AJ Masters - J CHEM PHYS (
1996)
104, 7364
(DOI:
10.1063/1.471403)
