Lattice self-consistent field calculations of confined symmetric block copolymers of various chain architectures

Zhang, Jingxue; Wu, Jiaping; Jiang, Run; Wang, Zheng; Yin, Yuhua; Li, Baohui; Wang, Qiang

doi:10.1039/d0sm00293c

Cited by 4 publications

(2 citation statements)

References 59 publications

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“…It should be noted that Zhang et al 67 have examined D of pure melts of linear, ring, and star polymers using lattice SCF simulations to study the effect of chain architectures. A direct comparison of this reference with our results is however not possible, as lattice SCF simulation introduces an unavoidable error determined by the width of the lattice.…”

Section: Results Of Pure Melt Systemsmentioning

confidence: 99%

Lamellar Domain Spacing of Symmetric Linear, Ring, and Four-Arm-Star Block Copolymer Blends

2022

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In this study, we performed dissipative particle dynamics simulations of pure melts and blends of symmetric linear, ring, and four-arm-star block copolymers (BCPs), to investigate how their lamellar domain spacing (D) could be controlled. To address the finite polymerization degree (N) used in simulation, the four-arm stars were modeled using the detailed particle-based representation. The results of our simulations confirmed that for pure melts of linear and ring BCPs, the variation of the domain spacing with repulsion strength (Δa) is consistent with theoretical predictions. However, because of our use of particle-based representation of molecular structures, the values of D obtained for pure star BCP melts were larger than the theoretically predicted ones with the same N. Based on the variation in the profiles of the interfaces between the lamellar domains at different length scales, we quantitatively estimated the effects of thermal fluctuation such as interfacial roughness. Surprisingly, we found that the effects are larger with ring BCPs than with star or linear BCPs. Finally, we noted that for a polymer blend consisting of a combination of linear and nonlinear BCP melts with the same N, D decreases monotonically with the molar fraction of the ring or star polymer. Thus, given their resistance to thermal fluctuation effects, star BCPs are preferable to ring BCPs for adjusting the domain spacing of a polymer blend.

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Section: Results Of Pure Melt Systemsmentioning

confidence: 99%

Lamellar Domain Spacing of Symmetric Linear, Ring, and Four-Arm-Star Block Copolymer Blends

2022

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“…Due to inherent difficulties in considering topological constraints related to knots, some of the simplest knotted chain architectures such as trefoil knots are nontrivial to model using field theoretic methods such as the self-consistent field theory (SCFT). , In this regard, particle-based simulations such as MD and MC are attractive computational tools but require extensive computations. , In this paper, we present the effects of chain topology on the microphase separation in symmetric diblock copolymer melts using MD. Specifically, we determined the effects of a knotted topology (trefoil knot) on the order–disorder transition temperature, T ODT , and how the transition was affected by topology of the diblock copolymer chains.…”

Section: Introductionmentioning

confidence: 99%

Topological Effects Near Order–Disorder Transitions in Symmetric Diblock Copolymer Melts

et al. 2021

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The effects of polymer chain topology on the order–disorder transition of symmetric AB diblock copolymer melts are studied using coarse-grained molecular dynamics simulations. Specifically, we compared chain conformations near the lamellar-disordered transition in melts of symmetric (i.e., 50–50) AB diblock copolymers of linear chains, rings, and trefoil knots at the same chain lengths. The order (lamellar)–disorder transition temperature and the domain sizes both shifted to lower values with the introduction of topological constraints, leading to the following sequence: linear chains > rings > trefoil knots. Investigation of the polymer chain conformations in terms of their radii of gyration, their writhe values (a measure for the degree of intertwining of a chain around itself), and their Jones polynomials (a method to measure entanglement of curves) showed that linear chains and rings remained stretched, while knots were stretched and tightened in disordered melts close to the lamellar-disorder transition. This work highlights chain topology as an important factor in affecting microphase separation in block copolymers.

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Designing a New Lattice Model to Simulate Low-molecular-weight Block Copolymers for Nanolithographic Applications

Wang

2022

Chin J Polym Sci

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Lattice self-consistent field calculations of confined symmetric block copolymers of various chain architectures

Abstract: The effects of chain architecture on the structural details and orientation of confined lamellae formed by symmetric AB-type block copolymer melts are studied.

Cited by 4 publications

References 59 publications

Lamellar Domain Spacing of Symmetric Linear, Ring, and Four-Arm-Star Block Copolymer Blends

Lamellar Domain Spacing of Symmetric Linear, Ring, and Four-Arm-Star Block Copolymer Blends

Topological Effects Near Order–Disorder Transitions in Symmetric Diblock Copolymer Melts

Designing a New Lattice Model to Simulate Low-molecular-weight Block Copolymers for Nanolithographic Applications

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