Self-Assembled Vesicles from Mixed Brush Nanoparticles in Solution

Koski, Jason P.; Frischknecht, Amalie L.

doi:10.1021/acs.macromol.1c00503

Title: Self-Assembled Vesicles from Mixed Brush Nanoparticles in Solution

Journal Article · Wed May 26 00:00:00 EDT 2021 · Macromolecules

DOI:https://doi.org/10.1021/acs.macromol.1c00503· OSTI ID:1787536

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Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

The self-assembly of binary polymer-grafted nanoparticles (NPs) in a selective solvent is investigated using coarse-grained simulations. Simulations are performed using theoretically informed Langevin dynamics (TILD), a particle-based method that employs a particle-to-mesh scheme to efficiently calculate the nonbonded interactions. Here, the particles are densely grafted with two immiscible polymers, A and B, that are permanently bound to the NP either at random grafting sites (random-grafted) or with all the A chains on one hemisphere of the NP and all the B chains on the other hemisphere (Janus-grafted). For NPs with random grafting, the polymers phase-separate on the surface of the NP to form Janus-type structures in dilute solution, even though some of the chains have to stretch around the particle to form the Janus structure. When the solvent quality is sufficiently poor for the solvophobic chains, the binary grafted NPs assemble into various structures, including double-walled vesicles. In particular, vesicles are formed when the solvophilic volume fraction is between 0.2 and 0.3, in a similar range to that required for vesicle formation in diblock copolymers in a selective solvent. For mixed-grafted NPs, there is considerable variation in the structure of each individual NP, but nevertheless, these NPs form ordered vesicles, similar to those formed by Janus-grafted NPs.

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Research Organization:: Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities Division; USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: AC04-94AL85000; NA0003525

OSTI ID:: 1787536

Report Number(s):: SAND-2021-6465J; 696567

Journal Information:: Macromolecules, Vol. 54, Issue 11; ISSN 0024-9297

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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