Monte Carlo simulation of the phase behavior of model dendrimers

Anastassia N. Rissanou, Ioannis Economou, Athanassios Z. Panagiotopoulos

Research output: Contribution to journalArticle

17 Citations (Scopus)

Abstract

The phase behavior of lattice model dendrimers of generations from 2 to 5 in solution was studied using grand canonical Monte Carlo simulations. The critical properties were calculated using multihistogram reweighting techniques combined with mixed field finite-size scaling. Power law exponents were obtained for the critical volume as well as for the dendrimer radius of gyration. Significant differences in these exponents occur compared to linear molecules. A systematic decrease of the critical volume exponent with the generation and the molecular weight was observed. A decrease of the power law exponent for the radius of gyration with respect to the molecular weight at the critical conditions is also reported. The phase coexistence envelopes of dendrimer-solvent mixtures were calculated. Finally, the local molecular structure and the local density profiles calculations indicate more compact molecules for higher generation dendrimers.

Original languageEnglish
Pages (from-to)6298-6305
Number of pages8
JournalMacromolecules
Volume39
Issue number18
DOIs
Publication statusPublished - 5 Sep 2006
Externally publishedYes

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Dendrimers
Phase behavior
Molecular weight
Molecules
Molecular structure
Monte Carlo simulation

ASJC Scopus subject areas

  • Materials Chemistry

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Monte Carlo simulation of the phase behavior of model dendrimers. / Rissanou, Anastassia N.; Economou, Ioannis; Panagiotopoulos, Athanassios Z.

In: Macromolecules, Vol. 39, No. 18, 05.09.2006, p. 6298-6305.

Research output: Contribution to journalArticle

Rissanou, Anastassia N. ; Economou, Ioannis ; Panagiotopoulos, Athanassios Z. / Monte Carlo simulation of the phase behavior of model dendrimers. In: Macromolecules. 2006 ; Vol. 39, No. 18. pp. 6298-6305.
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