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Issue 44, 2016
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Dendrimer solutions: a Monte Carlo study

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Abstract

We study the conformational properties of dendrimers with flexible spacers in solutions over a wide range of concentrations from dilute solutions to melts. By combining large scale computer simulations using the bond fluctuation model with scaling arguments we identify the semi-dilute regime of dendrimers which is controlled by the concentration behavior of the linear spacers. Associated with this observation we find that the decrease in the size of flexible dendrimers is accompanied by increasing interpenetration between the molecules with increasing concentration of the solution. In the melt state we show that the size of individual dendrimers follows the scaling prediction for isolated dendrimers at the θ-point rather than that of collapsed dendrimers. The pair correlation functions between the centers of dendrimers indicate that for short spacers dendrimer solutions retain the morphological characteristics of simple liquids. For long spacers the functions reveal high penetration of neighboring dendrimers in the melt state. Our studies show that flexible dendrimers in solution can be understood with arguments similar to those of linear polymers. The role of generation is to influence the particular form of the crossover-function.

Graphical abstract: Dendrimer solutions: a Monte Carlo study

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Publication details

The article was received on 22 Sep 2016, accepted on 13 Oct 2016 and first published on 13 Oct 2016


Article type: Paper
DOI: 10.1039/C6SM02164F
Citation: Soft Matter, 2016,12, 9007-9013
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    Dendrimer solutions: a Monte Carlo study

    J. S. Kłos and J.-U. Sommer, Soft Matter, 2016, 12, 9007
    DOI: 10.1039/C6SM02164F

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