Sequence transferable coarse-grained model of amphiphilic copolymers

Silva, Chathuranga C. De; Leophairatana, Porakrit; Ohkuma, Takahiro; Koberstein, Jeffrey T.; Kremer, Kurt; Mukherji, Debashish

doi:10.1063/1.4997638

Cited by 21 publications

(38 citation statements)

References 46 publications

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“…This, however, in experiments is not trivial at all. Therefore, coarse-grained (CG) simulation models have been also developed to study these systems (81). In this context, a linear dependence of Tcp with polymer sequences, as seen from the experiments (13), indicates that the effect of one monomer type is independent of the effects induced by the other monomer type.…”

Section: Effect Of Copolymer Sequencementioning

confidence: 99%

“…by this a single set of CG potentials (see Figure 4(d)), obtained from the monomer level simulations of individual monomer species, could explain a broad range of copolymer sequence (81) synthesized experimentally (13), see Table 1. This makes the CG model obtained from a structure based CG method sequence transferable (81). These CG simulations were performed for the polymer chains Mn ≃ 10 4 g/mol.…”

Section: Effect Of Copolymer Sequencementioning

confidence: 99%

“…In section 2.1.1 a discussion is presented related to a sequence transferable CG model for polyacetal based copolymer architectures (13,81). While varying parameter space with different sequences is rather non trivial in experiments, the CG model can be used to predict a much broader range of polymer architectures.…”

Section: Design Of Multi-responsive Copolymer Architecturesmentioning

confidence: 99%

See 2 more Smart Citations

Smart Responsive Polymers: Fundamentals and Design Principles

Mukherji

Marques

Kremer

2020

Annu. Rev. Condens. Matter Phys.

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101

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In this review, we summarize recent theoretical and computational developments in the field of smart responsive materials, together with complementary experimental data. A material is referred to as smart responsive when a slight change in external stimulus can drastically alter its structure, function, or stability. Because of this smart responsiveness, these systems are used for the design of advanced functional materials. The most characteristic properties of smart polymers are discussed, especially polymer properties in solvent mixtures. We show how multiscale simulation approaches can shed light on the intriguing experimental observations. Special emphasis is given to two symmetric phenomena: co-non-solvency and co-solvency. The first phenomenon is associated with the collapse of polymers in two miscible good solvents, whereas the latter is associated with the swelling of polymers in poor solvent mixtures. Furthermore, we discuss when the standard Flory–Huggins-type mean-field polymer theory can (or cannot) be applied to understand these complex solution properties. We also sketch a few examples to highlight possible future directions, that is, how smart polymer properties can be used for the design principles of advanced functional materials.

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Section: Effect Of Copolymer Sequencementioning

confidence: 99%

Section: Effect Of Copolymer Sequencementioning

confidence: 99%

Section: Design Of Multi-responsive Copolymer Architecturesmentioning

confidence: 99%

See 1 more Smart Citation

Smart Responsive Polymers: Fundamentals and Design Principles

Mukherji

Marques

Kremer

2020

Annu. Rev. Condens. Matter Phys.

Self Cite

101

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“…The choice of the generic model parameter of a ring polymer is inspired by the structural stability and the solubilities of the individual residues in pure water, as observed for a f-PHEMA15 (Fig. 1E) 27,28 . For this purpose, we investigated two ring sizes (n = 9 and 15) at the same mass density.…”

Section: Entrymentioning

confidence: 99%

Polymer Cyclization as a General Strategy for the Emergence of Hierarchical Nanostructures

Chen¹,

Singh²,

Wunderlich³

et al. 2020

Preprint

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The creation of synthetic polymer nanoobjects with well-defined hierarchical structures is important for a wide range of applications such as nanomaterial synthesis, catalysis, and therapeutics. Inspired by the programmability and precise three-dimensional architectures of biomolecules, here wedemonstrate the strategy of fabricating controlled hierarchical structures through self-assembly of folded synthetic polymers. Linear poly(2-hydroxyethyl methacrylate) of different lengths are folded into cyclic polymers and their self-assembly into hierarchical structures is elucidated by various experimental techniques and molecular dynamics simulations. Based on their structural similarity, macrocyclic brush polymers with amphiphilic block side chains are synthesized, which can self-assemble into wormlike structures and higher-ordered networks. Our work points out the vital role of polymer folding in macromolecular self-assembly and establishes a versatile approach for constructing biomimetic hierarchical assemblies.

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“…The choice of the generic model parameter of a ring polymer is inspired by the structural stability and the solubilities of the individual residues in pure water, as observed for a f-PHEMA15 (Fig. 1E) (27,28). For this purpose, we investigated three ring sizes (n = 9, 15 and 25) at a constant mass density.…”

mentioning

confidence: 99%

Polymer Cyclization as a General Strategy for the Emergence of Hierarchical Nanostructures

Chen¹,

Singh²,

Wunderlich³

et al. 2020

Preprint

Self Cite

View full text Add to dashboard Cite

The creation of synthetic polymer nanoobjects with well-defined hierarchical structures is important for a wide range of applications such as nanomaterial synthesis, catalysis, and therapeutics. Inspired by the programmability and precise three-dimensional architectures of biomolecules, we report the strategy of fabricating controlled hierarchical structures through self-assembly of folded synthetic polymers. Linear poly(2-hydroxyethyl methacrylate) of different lengths are folded into cyclic polymers and their self-assembly into hierarchical structures is elucidated by various experimental techniques and molecular dynamics simulations. Based on their structural similarity, macrocyclic brush polymers with amphiphilic block side chains are synthesized, which can self-assemble into wormlike structures and higher-ordered networks. Our work points out the vital role of polymer folding in macromolecular self-assembly and establishes a versatile approach for constructing biomimetic hierarchical assemblies.

show abstract

Sequence transferable coarse-grained model of amphiphilic copolymers

Cited by 21 publications

References 46 publications

Smart Responsive Polymers: Fundamentals and Design Principles

Smart Responsive Polymers: Fundamentals and Design Principles

Polymer Cyclization as a General Strategy for the Emergence of Hierarchical Nanostructures

Polymer Cyclization as a General Strategy for the Emergence of Hierarchical Nanostructures

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