Monte Carlo simulations of stereocomplex formation in multiblock copolymers

Qiu, Xiaoyan; Liu, Rongjuan; Nie, Yijing; Liu, Yong; Liang, Zhaopeng; Yang, Jun; Zhou, Zhiping; Hao, Tongfan

doi:10.1039/c9cp02070e

Cited by 20 publications

(21 citation statements)

References 62 publications

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“…Moreover, by considering energy‐barrier‐related rates rather than the energy difference between states, dynamic Monte Carlo simulation can study kinetics of low processes such as the formation of stereocomplex crystallites in poly( l ‐lactic acid)/poly( d ‐lactic acid) blends. [ 46 ] In this work, the same method as Huang et al. [ 45 ] was adopted to produce the morphology of polymer blends.…”

Section: Methods/computational Detailsmentioning

confidence: 99%

Exploration of the Structure–Property Relationship of Polymer‐Based Composites by Monte‐Carlo‐Coupled Viscoelastic Lattice Spring Model

Cui

Huang

2021

Advcd Theory and Sims

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A viscoelastic lattice spring model is applied to real polymer blend containing strong interaction, i.e., chemical bond, to investigate the structure–property correlation in combination of Monte Carlo method modified by cavity diffusion and bond length fluctuation algorithms. Impacts of inclusion ratio, chemical bonds, chain length, and interface orientation on the mechanical response along with fracture mode are quantified through simulation of uniaxial tensile test. It is confirmed that introduction of strong interaction and prolongation in chain length induces observable reinforcement in global modulus and ultimate tensile strength, respectively, and the amplification is more significant when the interface is parallel to external load.

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Section: Methods/computational Detailsmentioning

confidence: 99%

Exploration of the Structure–Property Relationship of Polymer‐Based Composites by Monte‐Carlo‐Coupled Viscoelastic Lattice Spring Model

Cui

Huang

2021

Advcd Theory and Sims

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“…It should be noted that the polymer chain is forbidden to pass through the filler at the bottom of the lattice space. The motion of molecular chains in the cubic lattice model is carried out by two kinds of microrelaxation modes: the jump of a single lattice and the sliding diffusion of the polymer chain. , The conventional Metropolis sampling algorithm is adopted to determine the motion ratio of segments. , By calculating the potential energy penalty before and after the segment motion (Δ E ), we can judge whether the segment motion is allowed or not. When studying the effect of the number and length of grafted chains, two energy parameters, E c and E p , are introduced: , Therefore, Δ E can be calculated according to the following equation When studying the effect of interfacial interaction, another energy parameter, E b , is introduced.…”

Section: Simulation Detailsmentioning

confidence: 99%

Insights into the Crystallization of Polymer Nanocomposite Systems Blended with Grafted and Free Chains Studied by Molecular Simulation

Ming

Zhou

Hao

et al. 2021

Crystal Growth & Design

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The crystallization behavior of polymer nanocomposite systems blended with grafted and free chains was studied by dynamic Monte Carlo simulation. The results show that grafted chains can be used as nucleating agents to improve crystallization ability. The increase of the grafted chain content leads to the increase of the loss of conformation entropy, melting temperature, and the number of crystal nuclei, resulting in the improvement of the crystallization rate and crystallinity. In addition, the segment mobility of free chains and the nucleation process change obviously when different interactions between chains and fillers are introduced. A critical interaction is observed and, under this interaction, it is easier to form edge-on crystals. Moreover, an interesting discovery is that almost all free chains are distributed in the outer region of the crystals. These results contribute to a better understanding of the crystallization behavior of polymer nanocomposite systems and help in designing high-performance polymer nanocomposites.

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“…29,42,43 The movement of the molecular chains in lattice model are according to the micro-relaxation model. 30 The first segments of the molecular chains are grafted on the substrate and molecular chains are not allowed to pass through the substrate during the movement, and thus periodic boundary conditions were only introduced in the X-axis and Y-axis directions.…”

Section: Simulation Detailsmentioning

confidence: 99%

“…[23][24][25][26][27][28][29] Meanwhile, computer simulation also gains insight into the microscopic mechanism of the experimental process and becomes a powerful tool to help people understand polymer crystallization behavior. [30][31][32][33][34][35][36] Our research group studied the influence of interface confinement on the crystallization behavior and glass transition of polymers by using Monte Carlo (MC) simulation, and revealed that interface confinement would promote the nucleation process of polymers and cause the change of chain segment dynamics behavior. Moreover, the segmental density is the main factor controlling the glass transition temperature distribution.…”

Section: Introductionmentioning

confidence: 99%

The effect of grafting density on the crystallization behavior of one‐dimensional confined polymers

Zhang

Ming

Wei

et al. 2020

J of Applied Polymer Sci

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Grafting density and confinement scale of the nano‐area are significant elements affecting the crystallization behavior of polymers. In this work, the crystallization processes of confined and unconfined polymer systems with different grafting density were systematically studied by MC simulation. The results show that when the grafting density of confined systems is low, the crystallization rate is faster and the final crystallinity is higher. However, the crystallization ability is reduced for higher grafting density. We found that for this confined system, the segmental density of interfacial region is larger, and the movement of chain segment is lower. Due to the higher grafting density, the crowding effect of polymer chains is strong, which leads to the intermolecular nucleation. The critical nucleation free energy barrier is higher. Moreover, only homogeneous nucleation occurs in confined polymer systems. With the increasing grafting density, the crystals change from lying on the substrate surface to being perpendicular to the substrate surface in unconfined polymer systems. The crystals are mainly lying on the substrate surface in confined polymer systems. These simulation results are helpful to understand the microscopic mechanism of crystallization behaviors of polymer nanocomposites and provide a theoretical basis for the design of nanocomposites with excellent physical properties.

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Monte Carlo simulations of stereocomplex formation in multiblock copolymers

Abstract: Local miscibility and relative size of block length and crystal thickness codetermine stereocomplex formation in multiblock copolymers.

Cited by 20 publications

References 62 publications

Exploration of the Structure–Property Relationship of Polymer‐Based Composites by Monte‐Carlo‐Coupled Viscoelastic Lattice Spring Model

Exploration of the Structure–Property Relationship of Polymer‐Based Composites by Monte‐Carlo‐Coupled Viscoelastic Lattice Spring Model

Insights into the Crystallization of Polymer Nanocomposite Systems Blended with Grafted and Free Chains Studied by Molecular Simulation

The effect of grafting density on the crystallization behavior of one‐dimensional confined polymers

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