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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Liquid carbon: structure near the freezing line
LM Ghiringhelli, JH Los, EJ Meijer, A Fasolino, D Frenkel - Journal of Physics: Condensed Matter (
2005)
17, S3619
(DOI:
10.1088/0953-8984/17/45/056)
Pore nucleation in mechanically stretched bilayer membranes.
ZJ Wang, D Frenkel - The Journal of Chemical Physics (
2005)
123, 154701
(DOI:
10.1063/1.2060666)
Simulation of colloidal crystallization on finite structured templates
A Cacciuto, D Frenkel - Phys Rev E Stat Nonlin Soft Matter Phys (
2005)
72, 041604
(DOI:
10.1103/PhysRevE.72.041604)
Virtual-move parallel tempering
I Coluzza, D Frenkel - Chemphyschem (
2005)
6, 1779
(DOI:
10.1002/cphc.200400629)
Nucleation in suspensions of anisotropic colloids
TA Schilling, D Frenkel - Computer Physics Communications (
2005)
169, 117
(DOI:
10.1016/j.cpc.2005.03.028)
Mesoscopic lattice modeling of electrokinetic phenomena
I Pagonabarraga, F Capuani, D Frenkel - Computer Physics Communications (
2005)
169, 192
(DOI:
10.1016/j.cpc.2005.03.043)
Novel Monte Carlo scheme for systems with short-ranged interactions.
GC Boulougouris, D Frenkel - The Journal of Chemical Physics (
2005)
122, 244106
(DOI:
10.1063/1.1931652)
Modeling flexible amphiphilic bilayers: a solvent-free off-lattice Monte Carlo study.
ZJ Wang, D Frenkel - The Journal of Chemical Physics (
2005)
122, 234711
(DOI:
10.1063/1.1927509)
Surface and bulk dissolution properties, and selectivity of DNA-linked nanoparticle assemblies.
DB Lukatsky, D Frenkel - The Journal of chemical physics (
2005)
122, 214904
(DOI:
10.1063/1.1906210)
Rate of homogeneous crystal nucleation in molten NaCl.
C Valeriani, E Sanz, D Frenkel - The Journal of Chemical Physics (
2005)
122, 194501
(DOI:
10.1063/1.1896348)
