We use molecular dynamics computer simulations to investigate complexation and clustering of branched polymers. In this study, we focus on star and bottle-brush polymers. In our investigation, we identify key factors governing cluster formation of branched amphiphilic polymers and provide guidance for designing and preparing various types of polymer clusters for applications, e.g., in drug delivery or materials science. We observe different kinds of clustering in the polymer systems. Our star polymers consist of several arms of hydrophilic core particles with hydrophobic particles attached to the end of each star arm. We observe that amphiphilic star polymers generally tend to form spherical complexes. In contrast to this, bottle-brush polymers exhibit a larger variety of complex structures. With large grafting density and large side arms, we also observe spherical polymer clusters; however, for low grafting density and shorter side chains, distinct clusters connected by bridging particles are formed. Furthermore, we observe membrane-like clustering of bottle-brush polymers. We employ two different clustering algorithms for further analysis of the obtained structures with respect to shape factors, pair correlation functions, and radii of gyration. We find that the hydrophobic parts of polymers play a crucial role in the formation of the resulting structures during self-assembly. The hydrophilic core parts in star polymers along with steric hindrance lead to a screening effect for the hydrophobic parts of the polymers. With bottle-brush copolymers, the hydrophilic parts of the polymers exhibit a screening effect that is sensitive to the grafting density and side chain lengths along the backbone.
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21 October 2022
Research Article|
October 20 2022
Self-assembly and complex formation of amphiphilic star and bottle-brush block copolymers
Marco Krummenacher;
Marco Krummenacher
c)
(Data curation, Investigation, Software, Visualization, Writing – original draft, Writing – review & editing)
1
University of Basel, Department of Chemistry
, Klingelbergstrasse 80, CH-4056 Basel, Switzerland
c)Author to whom correspondence should be addressed: [email protected]
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Martin O. Steinhauser
(Conceptualization, Data curation, Funding acquisition, Investigation, Methodology, Project administration, Resources, Software, Supervision, Validation, Visualization, Writing – original draft, Writing – review & editing)
1
University of Basel, Department of Chemistry
, Klingelbergstrasse 80, CH-4056 Basel, Switzerland
2
Department of Computer Science and Engineering, Frankfurt University of Applied Sciences
, Nibelungenplatz 1, 60318 Frankfurt am Main, Germany
3
Fraunhofer Singapore
, 50 Nanyang Avenue, Block N51-1, Level 5, Nanyang Technological University, Singapore 636798c)Author to whom correspondence should be addressed: [email protected]
Search for other works by this author on:
a)
Current address: University of Basel, Department of Physics, Klingelbergstrasse 82, CH-4056 Basel, Switzerland.
b)
Former address: Fraunhofer-Institute of High-Speed Dynamics, Ernst-Mach-Institut, EMI, Ernst-Zermelo-Strasse 4, 79104 Freiburg, Germany.
c)Author to whom correspondence should be addressed: [email protected]
J. Chem. Phys. 157, 154904 (2022)
Article history
Received:
July 08 2022
Accepted:
September 22 2022
Citation
Marco Krummenacher, Martin O. Steinhauser; Self-assembly and complex formation of amphiphilic star and bottle-brush block copolymers. J. Chem. Phys. 21 October 2022; 157 (15): 154904. https://doi.org/10.1063/5.0108479
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