Conformations of isolated homo-dendrimers of generations with spacers have been studied in the good and poor solvents, as well as across the coil-to-globule transition, by means of a version of the Gaussian self-consistent method and Monte Carlo simulation in continuous space based on the same coarse-grained model. The latter includes harmonic springs between connected monomers and the pair-wise Lennard-Jones potential with a hard core repulsion. The scaling law for the dendrimer size, the degrees of bond stretching and steric congestion, as well as the radial density, static structure factor, and asphericity have been analyzed. It is also confirmed that while smaller dendrimers have a dense core, larger ones develop a hollow domain at some separation from the center.
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15 November 2002
Research Article|
November 15 2002
Conformations of dendrimers in dilute solution
Edward G. Timoshenko;
Edward G. Timoshenko
Theory and Computation Group, Centre for Synthesis and Chemical Biology, Conway Institute for Biomolecular and Biomedical Research, Department of Chemistry, University College Dublin, Belfield, Dublin 4, Ireland
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Yuri A. Kuznetsov;
Yuri A. Kuznetsov
Centre for High Performance Computing Applications, University College Dublin, Belfield, Dublin 4, Ireland
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Ronan Connolly
Ronan Connolly
Theory and Computation Group, Department of Chemistry, University College Dublin, Belfield, Dublin 4, Ireland
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J. Chem. Phys. 117, 9050–9062 (2002)
Article history
Received:
May 31 2002
Accepted:
August 22 2002
Citation
Edward G. Timoshenko, Yuri A. Kuznetsov, Ronan Connolly; Conformations of dendrimers in dilute solution. J. Chem. Phys. 15 November 2002; 117 (19): 9050–9062. https://doi.org/10.1063/1.1514571
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