pH and generation dependent morphologies of PAMAM dendrimers on a graphene substrate

Soft Matter
Mounika Gosika, Prabal K Maiti

Abstract

The adsorption of PAMAM dendrimers at solid/water interfaces has been extensively studied, and is mainly driven by electrostatic and van der Waals interactions between the substrate and the dendrimers. However, the pH dependence of the adsorption driven predominantly by the van der Waals interactions is poorly explored, although it is crucial for investigating the potentiality of these dendrimers in supercapacitors and surface patterning. Motivated by this aspect, we have studied the adsorption behavior of PAMAM dendrimers of generations 2 (G2) to 5 (G5) with pH and salt concentration variation, on a charge neutral graphene substrate, using fully atomistic molecular dynamics simulations. The instantaneous snapshots from our simulations illustrate that the dendrimers deform significantly from their bulk structures. Based on various structural property calculations, we classify the adsorbed dendrimer morphologies into five categories and map them to a phase diagram. Interestingly, the morphologies we report here have striking analogies with those reported in star-polymer adsorption studies. From the fractional contacts and other structural property analyses we find that the deformations are more pronounced at neutral pH as compar...Continue Reading

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Citations

Apr 16, 2021·Scientific Reports·J S Kłos, J Paturej
Jul 6, 2019·Langmuir : the ACS Journal of Surfaces and Colloids·Mounika GosikaPrabal K Maiti
Dec 29, 2020·Langmuir : the ACS Journal of Surfaces and Colloids·Ipsita Basu, Prabal K Maiti
May 5, 2020·Langmuir : the ACS Journal of Surfaces and Colloids·Mounika GosikaPrabal K Maiti

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Methods Mentioned

BETA
AFM

Software Mentioned

Dendrimer Builder Toolkit ( DBT )
AMBER
GAFF
Visual Molecular Dynamics ( VMD

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