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
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Develop novel Monte Carlo techniques to predict the thermodynamic stability of complex structures (e.g. DNA-coated colloids – fig 1).
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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).
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Quantify the disorder in granular packings.
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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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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 - J PHYS-CONDENS MAT (
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)
VELOCITY AUTOCORRELATION FUNCTION IN A 4-DIMENSIONAL LATTICE GAS
MA VANDERHOEF, M DIJKSTRA, D FRENKEL - EUROPHYS LETT (1992) 17, 39
Finite-size corrections to the chemical potential
JI Siepmann, IR McDonald, D Frenkel - Journal of Physics: Condenced Matter (1992) 4, 679
CONFIGURATIONAL BIAS MONTE-CARLO - A NEW SAMPLING SCHEME FOR FLEXIBLE CHAINS
JI SIEPMANN, D FRENKEL - MOLECULAR PHYSICS (
1992)
75, 59
(DOI:
10.1080/00268979200100061)
SELF-DIFFUSION OF COLLOIDAL PARTICLES IN A 2-DIMENSIONAL SUSPENSION - ARE DEVIATIONS FROM FICK LAW EXPERIMENTALLY OBSERVABLE
MA VANDERHOEF, D FRENKEL, AJC LADD - PHYS REV LETT (
1991)
67, 3459
(DOI:
10.1103/PhysRevLett.67.3459)
ON THE ANISOTROPY OF DIFFUSION IN NEMATIC LIQUID-CRYSTALS - TEST OF A MODIFIED AFFINE TRANSFORMATION MODEL VIA MOLECULAR-DYNAMICS
S HESS, D FRENKEL, MP ALLEN - MOLECULAR PHYSICS (
1991)
74, 765
(DOI:
10.1080/00268979100102561)
Funding
Further Funding Information:
