Effect of Polymer Architecture on the Structure and Interactions of Polymer Grafted Particles: Theory and Simulations

Modica, Kevin J.; Martin, Tyler B.; Jayaraman, Arthi

doi:10.1021/acs.macromol.7b00524

Cited by 42 publications

(36 citation statements)

References 101 publications

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“…[64] Grafting-to approach covalently connects a functionalized polymer chain to the polymeric backbone. [70,71] Azide-alkyne "click" coupling reactions, nucleophilic substitution reactions are often used to attach side chains. [12,72] The backbone and side chains can be synthesized in a controlled manner.…”

Section: General Synthetic Strategiesmentioning

confidence: 99%

Design, Synthesis, and Self‐Assembly of Janus Bottlebrush Polymers

Chen

Zhu

et al. 2020

Macromol. Rapid Commun.

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in solution, [28-30] and at the interfaces [31,32] features the unique microstructures and varied applications (Figure 1C). Janus bottlebrush polymers are a class of special molecular brushes, which have two incompatible side chains on the same repeating unit of the backbone. [33] "Janus" is the god in ancient Roman religion and myth with two faces looking to the past and the future. [34] In scientific community, the phrases containing Janus, such as "Janus nanoparticles," [35-38] "Janus beads," [39,40] and "Janus polymerization," [41-43] indicate something consisting of counterparts. [44-46] The design of Janus bottlebrush polymers was inspired by Janus particles. [35,47-49] The characteristic of Janus bottlebrush polymers is that the repeating unit of the backbone possesses two immiscible side chains. [50-52] Core-shell bottlebrush polymers with block copolymers as the side chains are usually not Janus-type unless the block side chains are unsymmetrical. [6] An emerging Janus core-shell bottlebrush polymer has been developed by transferring the side chains from homo polymers to two different block copolymers. [53] Design, synthesis, and self-assembly of Janus bottlebrush polymers have arouse much interest in polymer chemistry and material science. [54,55] In general, Janus bottlebrush polymers could be prepared via backbone-first [50] (grafting-to and graftingfrom) or side-chain-first [56] (grafting-through) strategy. Most of Janus bottlebrush polymers were reported via grafting-through approach. Macromonomers are first designed and subsequently polymerizations occur to form the backbone. [23] Backbonefirst route also allows for the synthesis of Janus bottlebrush polymers by using combined grafting-to and grafting-from approach. [57] The special unsymmetrical architectures enable Janus bottlebrush polymers to achieve ideal phase separation in bulk, [58,59] in solution, [52] and at the interface. [32] The preorganized interface can promote self-assembly process and avoid the distorted phase separation. [32,33] The self-assembly of Janus bottlebrush polymers achieves small domain size and tunable bulk property, [58,59] which is challenging for the traditional linear or bottlebrush polymers. [60,61] Therefore, Janus bottlebrush polymers have great potential applications in nanolithography, [58] photonic crystals, [62] biomedicine, [53] surfactants, [63] etc. The big families of bottlebrush polymers have been nicely reviewed by Grubbs and co-workers, [64] Müllner and coworkers, [65-67] Rzayev and co-workers, [7] Verduzco and coworkers, [6] and Matyjaszewski and co-workers [2]. As a young but significant class, Janus bottlebrush polymers have achieved remarkable advances in recent years. Therefore, this review attempts to focus on Janus bottlebrush polymers, covering Janus bottlebrush polymers are a class of special molecular brushes, which have two immiscible side chains on the repeating unit of the backbone. The characteristic architectures of Janus bottlebrush polymers enable unique selfassembly properties and br...

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Section: General Synthetic Strategiesmentioning

confidence: 99%

Design, Synthesis, and Self‐Assembly of Janus Bottlebrush Polymers

Chen

Zhu

et al. 2020

Macromol. Rapid Commun.

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“…Furthermore, coarse-grained MD, Monte Carlo MD and atomistic MD simulations have been used to examine the viscoelastic behavior and the dispersion−aggregation transition of NPs in polymer nanocomposites with polymer-grafted nanoparticles systems [ 97 , 98 , 99 , 100 , 101 ], to compute the mean square displacement and the mean relaxation time of various intramolecular vectors [ 102 ], the structural properties and the mass density profiles of polymers brushes (grafted) [ 67 , 78 ]. Moreover, several studies have investigated the polymer’s structure, rheological properties and the shearing of the polymer between two gold surfaces, using MD simulations [ 103 , 104 , 105 ].…”

Section: Introductionmentioning

confidence: 99%

Interface and Interphase in Polymer Nanocomposites with Bare and Core-Shell Gold Nanoparticles

2021

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Metal nanoparticles are used to modify/enhance the properties of a polymer matrix for a broad range of applications in bio-nanotechnology. Here, we study the properties of polymer/gold nanoparticle (NP) nanocomposites through atomistic molecular dynamics, MD, simulations. We probe the structural, conformational and dynamical properties of polymer chains at the vicinity of a gold (Au) NP and a functionalized (core/shell) Au NP, and compare them against the behavior of bulk polyethylene (PE). The bare Au NPs were constructed via a systematic methodology starting from ab-initio calculations and an atomistic Wulff construction algorithm resulting in the crystal shape with the minimum surface energy. For the functionalized NPs the interactions between gold atoms and chemically adsorbed functional groups change their shape. As a model polymer matrix we consider polyethylene of different molecular lengths, from the oligomer to unentangled Rouse like systems. The PE/Au interaction is parametrized via DFT calculations. By computing the different properties the concept of the interface, and the interphase as well, in polymer nanocomposites with metal NPs are critically examined. Results concerning polymer density profiles, bond order parameter, segmental and terminal dynamics show clearly that the size of the interface/interphase, depends on the actual property under study. In addition, the anchored polymeric chains change the behavior/properties, and especially the chain density profile and the dynamics, of the polymer chain at the vicinity of the Au NP.

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“…Spherical nanoparticles decorated by grafted macromolecules are promising for broad application in diverse high-tech fields, including drug-delivery systems in personal medicine and eco-friendly methods of oil production. − They are the subject of a huge number of experimental, − computer, − and theoretical − studies.…”

Section: Introductionmentioning

confidence: 99%

Flowerlike Multipetal Structures of Nanoparticles Decorated by Amphiphilic Homopolymers

2021

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This paper aims to address nanoparticles decorated by amphiphilic homopolymers composed of monomeric units with significantly different groups. It is shown that the amphiphilic structure of monomer units and the resulting effective surface activity cause the grafted macromolecules to combine into thin layers, which are arranged on a spherical nanoparticle, have a different curvature, and form a multipetal flowerlike structure. The conditions for the formation of multipetal structures are outlined, and the possibility of cascades of transformations with a smooth increase in the petal number and its sharp growth is revealed. The results are presented in the form of structure diagrams obtained in a computer experiment and constructed within the framework of the original analytical theory.

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Effect of Polymer Architecture on the Structure and Interactions of Polymer Grafted Particles: Theory and Simulations

Cited by 42 publications

References 101 publications

Design, Synthesis, and Self‐Assembly of Janus Bottlebrush Polymers

Design, Synthesis, and Self‐Assembly of Janus Bottlebrush Polymers

Interface and Interphase in Polymer Nanocomposites with Bare and Core-Shell Gold Nanoparticles

Flowerlike Multipetal Structures of Nanoparticles Decorated by Amphiphilic Homopolymers

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