Self-organization of amphiphilic block copolymers in the presence of water: A mesoscale simulation

We use dissipative particle dynamics simulation to study the role of the intramolecular stiffness in the crystallization process of aromatic polyetherimides. We have developed and parameterized a coarse‐grained model for polyimides R‐BAPB and R‐BAPS, which have similar chemical structures but different macroscopic properties. The former one is known as semicrystalline, while the latter one is amorphous. In our model, the only difference between these two polyimides is the intramolecular stiffness. We show that this model can reasonably reproduce the structure formation in polyimide melts. We observe initial stages of crystallization of polyimide R–BAPB while R‐BAPS stays amorphous. © 2017 Wiley Periodicals, Inc. J. Polym. Sci., Part B: Polym. Phys. 2017, 55, 1254–1265

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“…We have calculated this data for simulation cell of size 16 × 16 × 16 σ 3 . The order parameter

Λ

is defined as the volume average of the difference between the local density

ρ_{α} true(boldr, t true)

for the component α and the system density ρ , V —the cell volume, f α —the volume fraction of a component α :

Λ (t) = \frac{1}{V} \sum_{α} \int false(ρ_{α}^{2} (boldr, t) / ρ^{2} - f_{α} false) d V,

and the summation is over all components.…”

Section: Resultsmentioning

confidence: 99%

Effect of polymer chain stiffness on initial stages of crystallization of polyetherimides: Coarse‐grained computer simulation

Markina

Иванов

Комаров

et al. 2017

J Polym Sci B Polym Phys

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“…Komarov et al [57] studied by DPD the organization of various amphiphilic block copolymers in the presence of water. They mentioned that the morphology might be affected by the system size and therefore varied the box edge lengths (206 L 6 36) to observe the reorganizations that match with the periodicity of the simulation box.…”

Section: This Is Illustrated For the A7[a2c][a2c] And A7[c][a4c] Archmentioning

confidence: 99%

Morphology and diffusion within model membranes: Application of bond counting method to architectures with bimodal side chain length distributions

Dorenbos¹

2015

European Polymer Journal

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“…Self‐assembly of polymers has been studied extensively theoretically and experimentally . Amphiphilic block copolymers can self‐assemble into three main structural categories: bilayers, cylinders, and micelles depending on the interfacial curvature propensity.…”

Section: Introductionmentioning

confidence: 99%

How molecular internal-geometric parameters affect PB-PEO polymersome size in aqueous solution

Habel

Ogbonna²,

Larsen

et al. 2015

J. Polym. Sci. Part B: Polym. Phys.

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Amphiphilic polybutadiene polyethylene oxide (PB‐PEO) is one of the best known chemistries to form stable vesicular morphologies, stated as polymersomes, in aqueous environment. Mimicking cell membranes, these structures self‐assemble in an “amphiphilic window” determined by 0.15 < f < 0.35 where f is the ratio between the hydrophilic block volume and the entire diblock volume. However the polymersome size distribution also depends on molecular weight (Mn) and in order to gain insight on how f and Mn together determine polymersome size, we prepared PB‐PEO diblock copolymers with different block lengths and analyzed vesicle morphology via Dynamic light scattering (DLS) and Freeze‐fracture transmission electron microscopy (FF‐TEM). We found three main regimes: high f / low Mn with polymersomes of mixed diameter, high f / high Mn with mainly large polymersomes and low f, with mainly small polymersomes. In the first region, the polymersomes are highly polydisperse. There is a tendency towards increased diameter with increasing f and Mn. Taken together our findings can help to identify how polymersome self‐assembly can be controlled to achieve size distribution specificity alleviating the need for subsequent tuning of size via extrusion. This can pave the way for cost‐effective upscaling of polymersome production for biomedical and biomimetic applications. © 2015 Wiley Periodicals, Inc. J. Polym. Sci., Part B: Polym. Phys. 2016, 54, 699–708

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Self-organization of amphiphilic block copolymers in the presence of water: A mesoscale simulation

Cited by 15 publications

References 39 publications

Effect of polymer chain stiffness on initial stages of crystallization of polyetherimides: Coarse‐grained computer simulation

Effect of polymer chain stiffness on initial stages of crystallization of polyetherimides: Coarse‐grained computer simulation

Morphology and diffusion within model membranes: Application of bond counting method to architectures with bimodal side chain length distributions

How molecular internal-geometric parameters affect PB-PEO polymersome size in aqueous solution

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