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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DETERMINATION OF THE CHEMICAL-POTENTIAL OF POLYMERIC SYSTEMS FROM MONTE-CARLO SIMULATIONS - COMMENT
B SMIT, GCAM MOOIJ, D FRENKEL - PHYS REV LETT (
1992)
68, 3657
(DOI:
10.1103/PhysRevLett.68.3657)
PHASE-SEPARATION IN BINARY HARD-CORE MIXTURES - AN EXACT RESULT
D FRENKEL, AA LOUIS - Physical Review Letters (
1992)
68, 3363
(DOI:
10.1103/PhysRevLett.68.3363)
Elastic constants of hard and soft nematic liquid crystals
B TJIPTOMARGO, GT EVANS, MP ALLEN, D FRENKEL - The Journal of Physical Chemistry (
1992)
96, 3942
(DOI:
10.1021/j100189a007)
DIRECT SIMULATION OF PHASE-EQUILIBRIA OF CHAIN MOLECULES
GCAM MOOIJ, D FRENKEL, B SMIT - Journal of Physics: Condensed Matter (
1992)
4, L255
(DOI:
10.1088/0953-8984/4/16/001)
PHASE-BEHAVIOR OF DISK-LIKE HARD-CORE MESOGENS
JAC VEERMAN, D FRENKEL - Physical Review A (
1992)
45, 5632
(DOI:
10.1103/PhysRevA.45.5632)
Anomalous diffusion in the nematic phase of thin disks
A ALAVI, D FRENKEL - Physical Review A (1992) 45, R5355
UNEXPECTED LENGTH DEPENDENCE OF THE SOLUBILITY OF CHAIN MOLECULES
D FRENKEL, B SMIT - Molecular Physics (
1992)
75, 983
(DOI:
10.1080/00268979200100761)
DIRECT SIMULATIONS TO STUDY PHASE COEXISTENCE OF FLEXIBLE CHAIN MOLECULES - A NOVEL TECHNIQUE
D FRENKEL, GCAM MOOIJ - ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY (1992) 203, 150
Novel scheme to study structural and thermal properties of continuously deformable molecules
D FRENKEL, GCAM MOOIJ, B SMIT - Journal of Physics: Condensed Matter (
1992)
4, 3053
(DOI:
10.1088/0953-8984/4/12/006)
Computer simulation study of free energy barriers in crystal nucleation
JS VANDUIJNEVELDT, D FRENKEL - The Journal of Chemical Physics (
1992)
96, 4655
(DOI:
10.1063/1.462802)
