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《CIESC Journal》 2019-01
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Molecular dynamics simulations core-shell self-assembly from amphiphilic polymer and hydrophobic nanoparticle

XIANG Wenjun;ZHU Zhaoju;LIU Dan;ZHOU Lüshan;School of Chemistry and Chemical Engineering, Sichuan University of Arts and Science;  
Based on the Martini force field, the structure of Pluronic block copolymer on the hydrophobic nano-surface self-assembled film was studied by coarse-grained molecular dynamics simulation. The effect of structure of Pluronic copolymer on the self-assembled monolayer film structure is studied systematically. As simulation results show the core-shell structure of polymer-nanoparticle composites were formed whose core originates from nanoparticle while their shell is composed with Pluronic copolymer. The concentration and structure of Pluroniccopolymers have a significant influence on the core-shell structure. At lower concentration, a completely coveredfilm was observed with crimp configuration of ethylene oxide(EO) blocks, meanwhile layered film covered on theNP surface. With further rise in the concentration, star-shaped films with stretching configuration of EO blockswere formed. The thickness of shell-layer increases as increasing the relative molecular weights of polymers.Moreover, Pluronic copolymers revealed a special assembled pattern on a NP surface: transform from"S-shaped"to"W-shaped"or"U-shaped"as increasing the molar ratio of propylene oxide(PO). This result may be caused bythe fact that limited hydrophobic NP surface can. t provide enough adsorption sites as increasing the polymer concentration.
【Fund】: 四川省科技厅应用基础T研究面上项目(2018JY0299);; 四川省教育厅重点项目(17ZA0337)
【CateGory Index】: O631.1;TB383.1
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