Morphology and organization of poly(propylene imine) dendrimers in the melt from molecular dynamics simulation

Nikolas Zacharopoulos, Ioannis Economou

Research output: Contribution to journalArticle

58 Citations (Scopus)

Abstract

Molecular dynamics simulations are performed on generations 2 (G2) through 5 (G5) of poly(propylene imine) dendrimers at 400 K in order to investigate characteristics of molecular structure and morphology in the melt. As the generation increases, the dendrimers assume a more spherical shape, and the degree of dendron overlap increases, albeit at a decaying rate. The distribution of end groups within the molecule widens with G and separates at G5 into inner (back-folded), intermediate, and outer rims. Back-folded branches are accommodated by the increased extension of the initial spacers. Furthermore, the radius of gyration scales approximately with the cubic root of the number of monomers. Finally, interpentration of individual dendrimer molecules decreases with generation. Simulation results are in good agreement with the limited experimental data available.

Original languageEnglish
Pages (from-to)1814-1821
Number of pages8
JournalMacromolecules
Volume35
Issue number5
DOIs
Publication statusPublished - 26 Feb 2002
Externally publishedYes

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Dendrimers
Molecular dynamics
Polypropylenes
Computer simulation
Molecules
Molecular structure
Monomers
poly(propyleneimine)

ASJC Scopus subject areas

  • Materials Chemistry

Cite this

Morphology and organization of poly(propylene imine) dendrimers in the melt from molecular dynamics simulation. / Zacharopoulos, Nikolas; Economou, Ioannis.

In: Macromolecules, Vol. 35, No. 5, 26.02.2002, p. 1814-1821.

Research output: Contribution to journalArticle

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