Microphase separation in regular and random сopolymer melts by DPD simulations

Гаврилов, А. А.; Kudryavtsev, Yaroslav V.; Khalatur, Pavel G.; Chertovich, Alexander V.

doi:10.1016/j.cplett.2011.01.024

Cited by 61 publications

(56 citation statements)

References 46 publications

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“…The increased transmittance value of (PCL 24 ) 2 (PDEA 37 -b-PPEGMA 15 ) 2 micelles with longest PDEA block was 43%, which was the most obvious among the four micelles. On the contrary, the increased transmittance value of (PCL 24 ) 2 (PDEA 16 -b-PPEGMA 19 ) 2 micelles was 13% as the PDEA block is shorter. We also carried out DPD simulations on the micelles at pH 5.0, the morphologies of which were shown in Figure 5.…”

Section: Resultsmentioning

confidence: 84%

“…According to the EE of the micelles determined in the experiment, the capacity of DOX become higher as the hydrophobic chains of the polymers get longer. The experimental results also demonstrated that the EE of (PCL 38 ) 2 (PDEA 17 -b-PPEGMA 9 ) 2 micelles was maximum, while the EE of (PCL 24 ) 2 (PDEA 16 -b-PPEGMA 19 ) 2 micelles appeared a minimum value, which can be explained via the simulation results of the micellar structures. Because the proportion of hydrophilic PPEGMA in (PCL 24 ) 2 (PDEA 16 -b-PPEGMA 19 ) 2 is highest, the denser and thicker shell are in favor of the stability of the micelles.…”

Section: The Effect Of Polymeric Structures On Drug Loading Capacitymentioning

confidence: 69%

“…And the more PDEA content, the faster cumulative release of DOX. For example, the cumulative release of DOX from (PCL 24 ) 2 (PDEA 37 -b-PPEGMA 15 ) 2 was almost 96% in 96 h, which released faster than (PCL 24 ) 2 (PDEA 16 -b-PPEGMA 19 ) 2 of 83% in 96 h. The release rates significantly accelerated as the pH decreased from 7.4 to 5.0, demonstrating that pH of the medium has a strong effect on the DOX release from the (PCL) 2 (PDEA-b-PPEGMA) 2 micelles.…”

Section: The Effect Of Polymeric Structures On In Vitro Drug Releasementioning

confidence: 99%

“…Figure 9II was obtained based on the simulation models in Figure 9I. As the RDF curves of the four polymeric micelles appeared to be similar, only the results of (PCL 24 ) 2 (PDEA 16 -b-PPEGMA 19 [Color figure can be viewed in the online issue, which is available at wileyonlinelibrary.com.] micelles were given for the following analysis.…”

Section: The Effect Of Polymeric Structures On Drug Loading Capacitymentioning

confidence: 99%

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Structure–property relationship of pH‐sensitive (PCL)₂(PDEA‐b‐PPEGMA)₂ micelles: Experiment and DPD simulation

et al. 2014

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The experiment and dissipative particle dynamics simulation were carried out on four polymers with different block ratios for the investigation of the structure-property relationship of (poly(e-caprolactone) 2 -[poly(2-(diethylamino)ethyl methacrylate)-b-poly(poly(ethylene glycol) methyl ether methacrylate)] 2 [(PCL) 2 (PDEA-b-PPEGMA) 2 ] micelles. The miktoarm star polymers assembled into spherical micelles composed of PCL core, pH-sensitive PDEA mesosphere and poly (ethylene glycol) methyl ether methacrylate (PPEGMA) shell. When decreasing pH from 7.4 to 5.0, the hydrodynamic diameter and transmittance of (PCL) 2 (PDEA-b-PPEGMA) 2 micelles increased along with globule-unevenextended conformational transitions, owing to the protonation of tertiary amine groups of DEA at lower pH conditions. Doxorubicin (DOX) was mainly loaded in the pH-sensitive layer, and more DOX were loaded in the core when increasing drug concentrations. The in vitro DOX release from the micelles was significantly accelerated by decreasing pH from 7.4 to 5.0. The results demonstrated that the pH-sensitive micelles could be used as an efficient carrier for hydrophobic anticancer drugs, achieving controlled and sustained drug release.

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Section: Resultsmentioning

confidence: 84%

Section: The Effect Of Polymeric Structures On Drug Loading Capacitymentioning

confidence: 69%

Section: The Effect Of Polymeric Structures On In Vitro Drug Releasementioning

confidence: 99%

Section: The Effect Of Polymeric Structures On Drug Loading Capacitymentioning

confidence: 99%

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Structure–property relationship of pH‐sensitive (PCL)₂(PDEA‐b‐PPEGMA)₂ micelles: Experiment and DPD simulation

et al. 2014

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“…2), appearance of a secondary peak in the static structure factor (the primary peak was shifted to q  0 even in the disordered phase due to composition fluctuations) and visually from the structure snapshots (see Ref. 64 for the details).…”

Section: A Order-disorder Transitionmentioning

confidence: 99%

Ordering of anisotropic nanoparticles in diblock copolymer lamellae: Simulations with dissipative particle dynamics and a molecular theory

Berezkin

Kudryavtsev

Gorkunov

et al. 2017

The Journal of Chemical Physics

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Short title: Ordering of anisotropic nanoparticles: Simulations and theory a) Corresponding author. Electronic mail: yar@ips.ac.ru 2 ABSTRACT Local distribution and orientation of anisotropic nanoparticles in microphase-separated symmetric diblock copolymers has been simulated using dissipative particle dynamics and analyzed with a molecular theory. It has been demonstrated that nanoparticles are characterized by a non-trivial orientational ordering in the lamellar phase due to their anisotropic interactions with isotropic monomer units. In the simulations, the maximum concentration and degree of ordering are attained for nonselective nanorods near the domain boundary. In this case the nanorods have a certain tendency to align parallel to the interface in the boundary region and perpendicular to it inside the domains. Similar orientation ordering of spherical nanoparticles located at the lamellar interface is predicted by the molecular theory which takes into account that the nanoparticles interact with monomer units via both isotropic and anisotropic potentials. Computer simulations enable one to study the effects of the nanorod concentration, length, stiffness, and selectivity of their interactions with the copolymer components on the phase stability and orientational order of nanoparticles. If the volume fraction of the nanorods is lower than 0.1, they have no effect on the copolymer transition from the disordered state into a lamellar microstructure. Increasing nanorod concentration or nanorod length results in clustering of the nanorods and eventually leads to a macrophase separation, whereas the copolymer preserves its lamellar morphology. Segregated nanorods of length close to the width of the diblock copolymer domains are stacked side by side into smectic layers that fill domain space. Thus, spontaneous organization and orientation of nanorods leads to a spatial modulation of anisotropic composite properties creating an opportunity to align block copolymers by external fields which may be important for various applications.

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Self‐Assembly of Lamellae‐in‐Lamellae by Double‐Tail Cationic Surfactants

Zhong,

Du,

et al. 2024

Advanced Science

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The molecular structures of surfactants play a pivotal role in influencing their self‐assembly behaviors. In this work, using simulations and experiments, an unconventional hierarchically layered structure in the didodecyldimethylammonium bromide (DDAB)/water binary system: lamellae‐in‐lamellae is revealed, a new self‐assembly structure in surfactant system. This self‐assembly structure refers to a lamellar structure with a shorter periodic length (inner lamellae) embedded in a lamellar phase with a longer periodic length (outer lamellae). The normal vectors of these two lamellar regions orient perpendicularly. In addition, it is observed that this lamellar‐in‐lamellar phase disappears when the two tails of the cationic surfactants become longer. The formation of the lamellar‐in‐lamellar architecture arises from multiple interacting factors. The key element is that the short tails of the DDAB surfactants enhance hydrophilicity and rigidity, which facilitates the formation of the inner lamellae. Moreover, the lateral monolayer of the inner lamellae provides shielding from the water and prompts the formation of the outer lamellae. These findings indicate that molecular structures and flexibility can profoundly redirect the hierarchical self‐assembly behaviors in amphiphilic systems. More broadly, this work presents a new strategy to deliberately program hierarchical nanomaterials by designing specific surfactant molecules to act as tunable scaffolds, reactors, and carriers.

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Microphase separation in regular and random сopolymer melts by DPD simulations

Cited by 61 publications

References 46 publications

Structure–property relationship of pH‐sensitive (PCL)₂(PDEA‐b‐PPEGMA)₂ micelles: Experiment and DPD simulation

Structure–property relationship of pH‐sensitive (PCL)₂(PDEA‐b‐PPEGMA)₂ micelles: Experiment and DPD simulation

Ordering of anisotropic nanoparticles in diblock copolymer lamellae: Simulations with dissipative particle dynamics and a molecular theory

Self‐Assembly of Lamellae‐in‐Lamellae by Double‐Tail Cationic Surfactants

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Microphase separation in regular and random сopolymer melts by DPD simulations

Cited by 61 publications

References 46 publications

Structure–property relationship of pH‐sensitive (PCL)2(PDEA‐b‐PPEGMA)2 micelles: Experiment and DPD simulation

Structure–property relationship of pH‐sensitive (PCL)2(PDEA‐b‐PPEGMA)2 micelles: Experiment and DPD simulation

Ordering of anisotropic nanoparticles in diblock copolymer lamellae: Simulations with dissipative particle dynamics and a molecular theory

Self‐Assembly of Lamellae‐in‐Lamellae by Double‐Tail Cationic Surfactants

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Structure–property relationship of pH‐sensitive (PCL)₂(PDEA‐b‐PPEGMA)₂ micelles: Experiment and DPD simulation

Structure–property relationship of pH‐sensitive (PCL)₂(PDEA‐b‐PPEGMA)₂ micelles: Experiment and DPD simulation