Theoretical simulations of nanostructures self-assembled from copolymer systems

Xu, Zhanwen; Lin, Jiaping; Zhang, Qian; Wang, Liquan; Tian, Xiaohui

doi:10.1039/c6py00535g

Cited by 41 publications

(34 citation statements)

References 233 publications

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“…To complement the experimental studies, we applied a coarse‐grained simulation method referred as dissipative particle dynamics (DPD) to explore the kinetics of the hierarchical self‐assembly process . In the DPD method, the pairwise interactions between i and j components are described by the repulsion parameter a ij , which is linearly related to Flory–Huggins interaction parameter χ ij . The rigid PBLG backbones, flexible PEG side chains, and solvent molecules were coarse‐grained into the R , C, and S beads, respectively ( Figure a).…”

Section: Resultsmentioning

confidence: 99%

“…The detailed experimental information is available in Sections S1.2–S1.6 and S2.0 of the Supporting Information. Simulation Methods : DPD is a particle‐based mesoscopic simulation technique in which a volume of several molecules or parts of molecules are represented by a coarse‐grained bead . The temporal evolution of the simulated system was achieved via integration of Newton's equation of motion, d r i /d t = v i and m i d v i / dt = f i .…”

Section: Methodsmentioning

confidence: 99%

“…Simulation Methods: DPD is a particle-based mesoscopic simulation technique in which a volume of several molecules or parts of molecules are represented by a coarse-grained bead. [28][29][30][31][32] The temporal evolution of the simulated system was achieved via integration of Newton's equation of motion, dr i /dt = v i and m i dv i /dt = f i . The total force, f i , acting on the i-th bead is the sum of the conservative force, C , was also applied to the rigid blocks to constrain the bond angle near π.…”

Section: Methodsmentioning

confidence: 99%

“…[28,29] In the DPD method, the pairwise interactions between i and j components are described by the repulsion parameter a ij , which is linearly related to Flory-Huggins interaction parameter χ ij . [30][31][32] The rigid PBLG backbones, flexible PEG side chains, and solvent molecules were coarse-grained into the R, C, and S beads, respectively (Figure 3a). At the initial settings of interaction parameters of a RC = 40.0, a RS = 50.0, and a CS = 25.0, the modeled chains self-assembled into spindle-like micelles (Figure 3b).…”

Section: Theoretical Simulation Of the Supramolecular "Step Polymerizmentioning

confidence: 99%

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Supramolecular “Step Polymerization” of Preassembled Micelles: A Study of “Polymerization” Kinetics

Yang

Lin

et al. 2017

Macromol. Rapid Commun.

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In nature, sophisticated functional materials are created through hierarchical self-assembly of nanoscale motifs, which has inspired the fabrication of man-made materials with complex architectures for a variety of applications. Herein, a kinetic study on the self-assembly of spindle-like micelles preassembled from polypeptide graft copolymers is reported. The addition of dimethylformamide and, subsequently, a selective solvent (water) can generate a "reactive point" at both ends of the spindles as a result of the existence of structural defects, which induces the "polymerization" of the spindles into nanowires. Experimental results combined with dissipative particle dynamics simulations show that the polymerization of the micellar subunits follows a step-growth polymerization mechanism with a second-order reaction characteristic. The assembly rate of the micelles is dependent on the subunit concentration and on the activity of the reactive points. The present work reveals a law governing the self-assembly kinetics of micelles with structural defects and opens the door for the construction of hierarchical structures with a controllable size through supramolecular step polymerization.

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Section: Resultsmentioning

confidence: 99%

Section: Methodsmentioning

confidence: 99%

Section: Methodsmentioning

confidence: 99%

Section: Theoretical Simulation Of the Supramolecular "Step Polymerizmentioning

confidence: 99%

See 2 more Smart Citations

Supramolecular “Step Polymerization” of Preassembled Micelles: A Study of “Polymerization” Kinetics

Yang

Lin

et al. 2017

Macromol. Rapid Commun.

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“…Nanoparticles (NPs) hold significant importance for applications in biomedicine, serving as drug delivery vehicles, imaging tools, and gene delivery carriers, among other functions. Among numerous fabrication methods for NPs, block copolymer self‐assembly is an effective way to generate various NPs, including spheres, cylinders, and vesicles . Micelles based on polyethylene glycol (PEG)–polypeptide amphiphilic copolymers have attracted considerable attention due to their biocompatibility and biodegradability .…”

Section: Introductionmentioning

confidence: 99%

Cellular Internalization of Rod-Like Nanoparticles with Various Surface Patterns: Novel Entry Pathway and Controllable Uptake Capacity

Xue

Guan

Lin

et al. 2017

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The cellular internalization of rod-like nanoparticles (NPs) is investigated in a combined experimental and simulation study. These rod-like nanoparticles with smooth, abacus-like (i.e., beads-on-wires), and helical surface patterns are prepared by the cooperative self-assembly of poly(γ-benzyl-l-glutamate)-block-poly(ethylene glycol) (PBLG-b-PEG) block copolymers and PBLG homopolymers. All three types of NPs can be internalized via endocytosis. Helical NPs exhibit the best endocytic efficacy, followed by smooth NPs and abacus-like NPs. Coarse-grained molecular dynamics simulations are used to examine the endocytic efficiency of these NPs. The NPs with helical and abacus-like surfaces can be endocytosed via novel "standing up" (tip entry) and "gyroscope-like" (precession) pathways, respectively, which are distinct from the pathway of traditional NPs with smooth surfaces. This finding indicates that the cellular internalization capacity and pathways can be regulated by introducing stripe patterns (helical and abacus-like) onto the surface of rod-like NPs. The results of this study may lead to novel applications of biomaterials, such as advanced drug delivery systems.

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Enhancement of Lightweight Composite Parts with Robust Cellular Structures by Combining Fused Deposition Modeling and Electromagnetic Induction Heating

Wang

Senthil

et al. 2018

Adv Eng Mater

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A novel approach combining fused deposition modeling and electromagnetic induction heating is developed to fabricate lightweight cellular composite parts, where the composite filaments are prepared by adding the Babbitt alloy powders (LSn-03) and the foaming agents (PTSS) into ABS matrix. The electromagnetic induction furnace is employed to heat the fabricated parts to form porous structures with rougher surfaces and improve the interfacial behaviors by making the interfaces getting blurred. Three types of pores are observed, including physical gaps, defects, and spherical holes. It is found that the heating time plays an important role in pore sizes and has little influence on porosity. The effects of content of LSn-03 and PTSS on pore sizes and porosity are also investigated to gain insight into the cellular structures. The testing results show that the heating treatment exerts a positive influence on the mechanical properties at a relatively high filling density. Polycarbonates are adopted as shells to further improve the mechanical properties of the fabricated parts, revealing that the tensile and compressive strength increase by 20% and 25%, respectively. The instance of the honeycomb parts further demonstrates the advantages of the approach to fabricate the lightweight cellular composite parts with excellent performance.

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Theoretical simulations of nanostructures self-assembled from copolymer systems

Abstract: This article provides an overview of recent simulation investigations of the nanostructures and structure–property relationships in copolymer systems.

Cited by 41 publications

References 233 publications

Supramolecular “Step Polymerization” of Preassembled Micelles: A Study of “Polymerization” Kinetics

Supramolecular “Step Polymerization” of Preassembled Micelles: A Study of “Polymerization” Kinetics

Cellular Internalization of Rod-Like Nanoparticles with Various Surface Patterns: Novel Entry Pathway and Controllable Uptake Capacity

Enhancement of Lightweight Composite Parts with Robust Cellular Structures by Combining Fused Deposition Modeling and Electromagnetic Induction Heating

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