Self-assembly of Polymer-grafted Nanoparticle Amphiphiles in Selective Solvents

Qing-xiao Li; Zheng Wang; Yu-hua Yin; Run Jiang; Bao-hui Li

doi:10.11777/j.issn1000-3304.2018.18072

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Self-assembly of Polymer-grafted Nanoparticle Amphiphiles in Selective Solvents

Research Article | 更新时间：2021-01-26

- Self-assembly of Polymer-grafted Nanoparticle Amphiphiles in Selective Solvents
- Acta Polymerica Sinica Vol. 0, Issue 10, Pages: 1351-1358(2018)
- 作者机构：
  
  南开大学物理科学学院　天津 300071
- 作者简介：
- 基金信息：
- DOI：10.11777/j.issn1000-3304.2018.18072
  CLC：
- Published：2018-10，
  
  Received：2 March 2018，
  
  Revised：3 April 2018，
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Qing-xiao Li, Zheng Wang, Yu-hua Yin, Run Jiang, Bao-hui Li. Self-assembly of Polymer-grafted Nanoparticle Amphiphiles in Selective Solvents. [J]. Acta Polymerica Sinica 0(10):1351-1358(2018)
DOI：

Qing-xiao Li, Zheng Wang, Yu-hua Yin, Run Jiang, Bao-hui Li. Self-assembly of Polymer-grafted Nanoparticle Amphiphiles in Selective Solvents. [J]. Acta Polymerica Sinica 0(10):1351-1358(2018) DOI： 10.11777/j.issn1000-3304.2018.18072.

摘要

利用布朗动力学模拟方法，研究了聚合物接枝纳米粒子组成的两亲性分子在溶液中的自组装行为. 这种两亲性分子可通过自组装形成多种结构. 考察了两亲性分子浓度、疏溶剂纳米粒子直径、聚合物链和纳米粒子之间的相互作用、聚合物链的链长以及溶剂性质对组装结构的影响. 构建了随不同参数变化的形态相图. 我们观察到2种囊泡形成路径，并且通过控制两亲性分子浓度，能实现2种路径之间的转变，并将本研究的模拟结果与已报道的相关实验观测和模拟结果做了比较.

Abstract

We performed Brownian dynamics simulations with implicit solvent to study the self-assembly of polymer-grafted nanoparticle amphiphiles in selective solvents. Each model amphiphile consists of one hydrophobic nanoparticle (H) bead and one hydrophilic polymer chain composed of P-beads. The diameter of each H-bead is varied from one to several times that of each P-bead. The influences of experimental conditions on the self-assembled morphologies are investigated. The experimental conditions studied include the amphiphile concentration

the size of the hydrophobic head

the interaction parameters between the hydrophilic bead and hydrophobic bead

the polymer chain length and the solvent. Various self-assembled morphologies are obtained

including conventional spherical micelles

cylindrical micelles

cylindrical networks

large compound micelles

thin sheets

spherical vesicles

and novel ones of tubular vesicles

cylindrical multicompartment vesicles

and spherical multicompartment vesicles. The morphological phase diagrams are constructed as a function of different parameters. Mechanisms of morphological formation are discussed. Two pathways

mechanisms I and II

of vesicle formation are identified. In mechanism I

the model amphiphiles first self-assemble into spherical micelles

which transform into cylindrical micelles

further into bilayer-sheets

and finally the sheets bend around and close up to form vesicles. In mechanism II

in the initial stage of simulation

the model amphiphiles first self-assemble into many small spherical aggregates

inside which the hydrophilic P-beads are mixing with hydrophobic H-beads. Subsequently

neighboring aggregates coalesce together

and microphase separation between H and P beads occurs in the interior of the aggregates

resulting in a concentration of P-beads at the center of the aggregates

i.e.

the formation of semivesicles. As simulation proceeds further

the semivesicles grow larger

and more and more P-beads enter into the inner of the semivesicles

and finally semivesicles expand outward

forming vesicles. Furthermore

transition from mechanism II to mechanism I can occur by increasing amphiphile concentration. At low amphiphile concentration

the attractions among the hydrophobic H-beads are dominant in the system. In this case

mechanism II occurs during vesicle formation. At high amphiphile concentration

repulsion among the hydrophilic P-beads dominates the system where bilayer-sheets occur as an intermediate state of the vesicle formation and thus mechanism I occurs. The simulation results are compared with available experimental and simulation results obtained from related systems.

关键词

聚合物接枝纳米粒子两亲性分子自组装溶液囊泡形成路径

Keywords

Polymer-grafted nanoparticle amphiphilesSelf-assemblySelective solventsPathway of vesicle formation

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Related Institution

State Key Laboratory of Chemical Resource Engineering, Beijing Advanced Innovation Center for Soft Matter Science and Engineering, Beijing University of Chemical Technology

Department of Polymer Science and Engineering, University of Massachusetts, Amherst

Shanghai Key Laboratory of Advanced Polymeric Materials, School of Materials Science and Engineering, East China University of Science and Technology

College of Textile Science and Engineering, Jiangnan University

School of Materials Science and Engineering, East China University of Science and Technology

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