Structure of ABCA Tetrablock Copolymer Vesicles and Their Formation in Selective Solvents: A Monte Carlo Study

Cui, Jie; Jiang, Wei

doi:10.1021/la202377t

Cited by 26 publications

(29 citation statements)

References 37 publications

(42 reference statements)

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“…The phenomenon shown in Fig. However, due to the block length effect, the outer solvophobic layer of the A 2 B 7 C 5 A 2 asymmetric vesicle is always occupied by the shorter blocks C. This is consistent with the simulation results for ABCA asymmetric vesicle reported by Cui et al 32 . Therefore, it can be concluded that longer block length can compensate the lower solvophobic interaction of block B to a certain degree in A 2 B 7 C 5 A 2 tetrablock copolymer system.…”

Section: A 2 B 8 C 4 a 2 Tetrablock Copolymerssupporting

confidence: 91%

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Monte Carlo study of the micelles constructed by ABCA tetrablock copolymers and their formation in A-selective solvents

Cui

Han

et al. 2015

RSC Adv.

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The phase behavior of the ABCA tetrablock copolymers in A-selective solvents is investigated using Lattice Monte Carlo simulation. The main focus is the effects of the solvophobic interactions of blocks B and C ( BS ε and CS ε ) on the micelle morphologies. Three kinds of ABCA tetrablock copolymers, i.e.A 2 tetrablock copolymers, are considered. Phase diagrams of these three tetrablock copolymers as a function of CS ε and the solvophobic interaction difference between blocks B and C (which is measured by BS CS r ε ε = ) are given and discussed. It is found that r and CS ε can both affect the specific surface area of micelles and lead to the morphological changes of ABCA tetrablock copolymer micelles. In addition, r can change the solvophobic chain conformation and hence affect the micro-structures of the solvophobic parts of the micelles. For A 2 B 7 C 5 A 2 and A 2 B 8 C 4 A 2 tetrablock copolymers, several novel micelle morphologies, such as the bended Janus ribbon and lamella, short Janus tube, and bowl-shaped semivesicle, are obtained. Interestingly, it is found that in the phase diagrams of A 2 B 7 C 5 A 2 and A 2 B 8 C 4 A 2 tetrablock copolymers, the micelle type with Janus-like solvophobic parts is the majority micelle type, which mainly results from the solvophobic interaction balance between blocks B and C. Moreover, the formation pathways for these novel Janus-type micelles are given and discussed.

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Section: A 2 B 8 C 4 a 2 Tetrablock Copolymerssupporting

confidence: 91%

“…However, in the case of 1 r = in region 3, due to the same solvophobic interactions of blocks B and C, the probability for either blocks B or C locating on the outer solvophobic layer is equal32 . These vesicles possess different inner and outer solvophobic layers and their solvophobic layers are multicompartment.…”

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confidence: 99%

Monte Carlo study of the micelles constructed by ABCA tetrablock copolymers and their formation in A-selective solvents

Cui

Han

et al. 2015

RSC Adv.

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“…In addition to extensive experimental investigations, theoretical studies and computer simulations provide powerful tools for studying the self-assembly of block copolymer solutions. [29][30][31][32][33][34][35] The majority of investigations have focused on the effect of the properties of the copolymer or selective solvent on aggregate morphologies, such as copolymer composition, volume fraction, configuration, and selectivity strength. Using simulated annealing, Sun et al studied the self-assembly of diblock copolymers in selective solvents (using only one type of solvent).…”

Section: Introductionmentioning

confidence: 99%

“…31 For an A-B-C-A tetrablock copolymer in selective solvents, the chain length ratio and hydrophobicity of blocks B and C were key factors in determining the hydrophobic layer structure of the vesicles. 32 In their study on asymmetric vesicles constructed from an AB/CB diblock copolymer mixture in a selective solvent for A and C blocks, they found that the vesicle structure sequence depends on the composition of the mixture, the chain length of the hydrophilic block, and the solution pH. 33 Liang's group investigated the microstructures assembled from amphiphilic triblock copolymers in selective 6 solvents using the DPD approach, and reported the different pathways involved in the formation of aggregates.…”

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Morphological transformations of diblock copolymers in binary solvents: A simulation study

et al. 2017

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Morphological transformations of amphiphilic AB diblock copolymers in mixtures of a common solvent (S1) and a selective solvent (S2) for the B block are studied using the simulated annealing method. We focus on the morphological transformation depending on the fraction of the selective solvent C S2 , the concentration of the polymer C P , and the polymer-solvent interactions ε ij (i = A, B; j = S1, S2). Morphology diagrams are constructed as functions of C P , C S2 , and/or ε AS2 . The copolymer morphological sequence from dissolved → sphere → rod → ring/cage → vesicle is obtained upon increasing C S2 at a fixed C P . This morphology sequence is consistent with previous experimental observations. It is found that the selectivity of the selective solvent affects the self-assembled microstructure significantly. In particular, when the interaction ε BS2 is negative, aggregates of stacked lamellae dominate the diagram. The mechanisms of aggregate transformation and the formation of stacked lamellar aggregates are discussed by analyzing variations of the average contact numbers of the A or B monomers with monomers and with molecules of the two types of solvent, as well as the mean square end-to-end distances of chains. It is found that the basic morphological sequence of spheres to rods to vesicles and the stacked lamellar aggregates result from competition between the interfacial energy and the chain conformational entropy. Analysis of the vesicle structure reveals that the vesicle size increases with increasing C P or with decreasing C S2 , but remains almost unchanged with variations in ε AS2 .

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“…Some of the self‐consistent field theories commonly applied to block copolymer melts have also been further adapted to explain micellar assemblies Together, these simulations provide an atom‐level understanding of the behavior that lead to the polymer vesicle formation . Over the last two decades, various simulation techniques, such as Monte‐Carlo, Brownian dynamics, molecular dynamics (MD) and dissipative particle dynamics (DPD), have been used to study both lipid and polymer membranes . Evidently, simulating polymer self‐assembly with atom resolution is limited by computing power.…”

Section: Computational Studiesmentioning

confidence: 99%

Polymersomes: Breaking the Glass Ceiling?

Chidanguro

Ghimire

Liu

et al. 2018

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Polymer vesicles, also known as polymersomes, have garnered a lot of interest even before the first report of their fabrication in the mid‐1990s. These capsules have found applications in areas such as drug delivery, diagnostics and cellular models, and are made via the self‐assembly of amphiphilic block copolymers, predominantly with soft, rubbery hydrophobic segments. Comparatively, and despite their remarkable impermeability, glassy polymersomes (GPs) have been less pervasive due to their rigidity, lack of biodegradability and more restricted fabrication strategies. GPs are now becoming more prominent, thanks to their ability to undergo stable shape‐change (e.g., into non‐spherical morphologies) as a response to a predetermined trigger (e.g., light, solvent). The basics of block copolymer self‐assembly with an emphasis on polymersomes and GPs in particular are reviewed here. The principles and advantages of shape transformation of GPs as well as their general usefulness are also discussed, together with some of the challenges and opportunities currently facing this area.

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Structure of ABCA Tetrablock Copolymer Vesicles and Their Formation in Selective Solvents: A Monte Carlo Study

Cited by 26 publications

References 37 publications

Monte Carlo study of the micelles constructed by ABCA tetrablock copolymers and their formation in A-selective solvents

Monte Carlo study of the micelles constructed by ABCA tetrablock copolymers and their formation in A-selective solvents

Morphological transformations of diblock copolymers in binary solvents: A simulation study

Polymersomes: Breaking the Glass Ceiling?

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