Orientational ordering of nanorods of different length in diblock copolymers

Osipov, Mikhail A.; Kudryavtsev, Yaroslav V.; Ushakova, A. S.; Berezkin, Anatoly V.

doi:10.1080/02678292.2018.1519122

Cited by 5 publications

(6 citation statements)

References 38 publications

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“…As shown in Figure , the average degree of orientation of the NC-grafted chains is larger than that of the FC-grafted chains, which indicates that the FC-grafted chains are more parallel to the interface as ε gA increases. This can be explained by the results of Osipov et al, who used the molecular theory to study the orientation of the rodlike symmetric particles in the lamellar phase of a diblock copolymer. They found that the particle is aligned parallel to the lamellar phase interface if both parts of the NP are in the compatible block and close to the interface because only in this configuration, both parts of the particle are in the compatible block, and the whole system is in the most stable state.…”

Section: Resultsmentioning

confidence: 98%

Unveiling the Mechanism of the Location of the Grafted Nanoparticles in a Lamellar-Forming Block Copolymer

et al. 2019

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Through coarse-grained molecular dynamics simulation of polymergrafted nanoparticles (NPs) in a lamellar-forming diblock copolymer (BCP), we systematically study the effects of the grafting density (N g ), the compatibility between the grafted chains and the A-block of BCPs (ε gA ), and the NP number (N) on the distance (D) of the NPs from the interface by proposing novel characterization parameters of the orientation and distribution of the grafted chains. The NP gradually migrates away from the interface and into the A-block region with the increase of ε gA for all studied N g , while slightly returning toward the interface at high ε gA and great N g , which is the first observation of nonmonotonic migration at the molecular level. We ascribe the reason of this to the behavior of the grafted chains that are near the interface. Furthermore, we classify the grafted chains into three types along the normal direction of the interface and the migration process is illustrated by the distribution and orientation of the different types of grafted chains, together with the radial distribution function between the NP and the A-block chains. We observe the formation of the NP layers parallel to the interface for N < 20, and a similar nonmonotonic migration of the layers is as well observed. The D is the largest for a small N because of the excluded volume effects between the NPs. Increasing N g and N pushes the neighboring NP layers toward the interface due to the mutual repulsion. Generally, this study may shed some light on how to better understand and design high-performance polymer nanocomposites with a tunable location of NPs.

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Section: Resultsmentioning

confidence: 98%

Unveiling the Mechanism of the Location of the Grafted Nanoparticles in a Lamellar-Forming Block Copolymer

et al. 2019

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“…To date, a large number of papers have been published on this topic using various methods. [39][40][41][42][43][44][45][46][47][48][49][50][51] For example, Schultz et al used molecular dynamics to study the phase behaviour of composites based on diblock copolymers and spherical NPs. 39 Sides et al presented a hybrid particlefield simulation approach to investigate the equilibrium structure and properties of mesostructured polymeric fluids with embedded colloids and NPs.…”

Section: Introductionmentioning

confidence: 99%

“…50 Zhang et al studied cylindrical NPs in concentrated solutions of diblock copolymers. 43 The local distribution and orientational order of anisotropic nanoparticles (nanorods) in diblock copolymers as a function of their length, stiffness, and selectivity were studied by Berezkin et al 44,45 More recently, this issue has also been investigated by Diaz et al 51 who have shown that the morphology of block copolymers can be modified at modest concentrations of anisotropic NPs.…”

Section: Introductionmentioning

confidence: 99%

Two-state nanocomposite based on symmetric diblock copolymer and planar nanoparticles: mesoscopic simulation

Malyshev,

Guseva,

Komarov

2024

Mol. Syst. Des. Eng.

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“…[3] Subsequently, a series of relevant studies have been conducted using different methods. [4][5][6][7][8][9][10][11][12][13][14][15][16][17][18][19][20] Liang et al investigated mixtures of symmetric diblock copolymers/rigid nanorods, [4] cylindrical diblock copolymers/rigid nanorods [5] and mixtures of diblock copolymers and mono-or bidisperse nanorods [6] via dissipative par-ticle dynamics (DPD) simulation. This method has also been used to investigate the structure and dynamics of the selfassembly of bundles formed by nanorods of different flexibilities in the gyroid phase of the diblock copolymer matrix, [7] as well as to study the mechanism by which the nanorod surface properties regulate the compatibilization behavior and morphology transition in demixing polymer blends.…”

Section: Introductionmentioning

confidence: 99%

“…[12][13][14] Langevin field theoretic simulation is a useful approach to study the distribution of nanorods in diblock copolymer thin films. [15] Osipov et al studied the orientation ordering and spatial distribution of nanorods [16] as well as nanorods of various lengths [17] in the lamellae phase of diblock copolymers using both molecular statistical theory and DPD simulations.…”

Section: Introductionmentioning

confidence: 99%

Phase transition of asymmetric diblock copolymer induced by nanorods of different properties*

Guo

2021

Chinese Phys. B

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We investigate the microphase transition of asymmetric diblock copolymer induced by nanorods of different properties using cell dynamics simulation and Brown dynamics. The results show the phase diagram and representative nanostructures of the diblock copolymer nanocomposite. Various structures such as sea-island structure (SI), sea-island and lamellar structure (SI-L), and lamellar structure (L) are observed in the phase diagram. The system undergoes phase transition from SI-L to SI or from L to SI with increasing length of A-like sites for all numbers of nanorods except 10 and 300, and from SI to L with increasing number of nanorods for all lengths of A-like sites. Notably, the polymer system transforms from a tilted layered structure to a parallel lamellar, perpendicular lamellar, and subsequently sea-island structure with increasing length of A-like sites for a rod number of 240. To gain more detailed insight into these structural formation mechanisms, we analyze the evolution kinetics of the system with various lengths of A-like sites of the rods. The pattern evolution and domain growth of the ordered parallel/perpendicular lamellar structure are also investigated. Furthermore, the effects of the wetting strength, rod-rod interaction, polymerization degree, and length of nanorods on the self-assembled structure of asymmetric diblock copolymer/nanorods are studied. Our simulations provide theoretical guidance on the construction of complex-assembled structures and the design of novel functional materials.

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Orientational ordering of nanorods of different length in diblock copolymers

Cited by 5 publications

References 38 publications

Unveiling the Mechanism of the Location of the Grafted Nanoparticles in a Lamellar-Forming Block Copolymer

Unveiling the Mechanism of the Location of the Grafted Nanoparticles in a Lamellar-Forming Block Copolymer

Two-state nanocomposite based on symmetric diblock copolymer and planar nanoparticles: mesoscopic simulation

Phase transition of asymmetric diblock copolymer induced by nanorods of different properties*

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