Abstract
Dendrimers have tremendous potential application in the construction of novel nanocomposite materials. Thus, it is of great importance to understand the dendrimer–surface interaction. In this work, we have used fully atomistic molecular dynamics simulation to study the behavior of polyamidoamine (PAMAM) dendrimers adsorbed on the polarizable model of the gold surface. The structural properties of a single adsorbed PAMAM dendrimer as well after film formation were considered at three different solution pH’s. Based on calculated structural features such as radius of gyration, asphericity, distribution of terminal groups, and solvent-accessible surface area, we find that with an increase in pH dendrimers adopt a more compact, compressed structure. Moreover, the structure of individual dendrimers can undergo a further transition after aggregation compared to the isolated polymer.
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