Monte Carlo simulation of the phase behavior of model dendrimers Academic Article

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. 2006 American Chemical Society.

authors

• Economou, Ioannis

published proceedings

• MACROMOLECULES

author list (cited authors)

• Rissanou, A. N., Economou, I. G., & Panagiotopoulos, A. Z.

citation count

• 16

complete list of authors

• Rissanou, Anastassia N||Economou, Ioannis G||Panagiotopoulos, Athanassios Z

publication date

• September 2006

publisher

• American Chemical Society (ACS)  Publisher

published in

• MACROMOLECULES  Journal

keywords

• 34 Chemical Sciences
• 40 Engineering

Digital Object Identifier (DOI)

• 10.1021/ma061339u

start page

• 6298

end page

• 6305

volume

• 39

issue

• 18

URL

• http://dx.doi.org/10.1021/ma061339u