Field-Induced Deformation and Structure Changes in a Magnetic Polymersome: Many-Particle Simulation

21st Winter School on Continuous Media Mechanics

计算机技术

Ryzhkov, A.V.^1 ; Raikher, Yu L^1

Institute of Continuous Media Mechanics, Russian Academy of Sciences, Ural Branch, Perm

614013, Russia^1

关键词: Amphiphilic block copolymers;    Coarse-grained molecular dynamics simulations;    Controlled drug release;    Density redistribution;    Field-induced deformation;    Inter-particle coupling;    Magnetic nano-particles;    Under external magnetic field;   

Others  :  https://iopscience.iop.org/article/10.1088/1757-899X/581/1/012020/pdf
DOI  :  10.1088/1757-899X/581/1/012020

学科分类：计算机科学（综合）

来源: IOP

【 摘 要 】

Coarse-grained molecular dynamics simulation is performed to analyse structure and deformation response of a magnetic polymersome-a submicron hollow capsule whose membrane is made of amphiphilic block-copolymer, and the intramembrane space is filled with magnetic nanoparticles. The major prospects of these objects are related to controlled drug release. The developed many-particle model is used to calculate equilibrium magnetized configurations of polymersomes with different intensity of magnetic interparticle coupling. The analysis of those data reveals that under external magnetic field, an initially spherical capsule stretches along the field direction assuming a spheroid-like shape. This behaviour is caused by the field-driven tendency of the nanoparticles to aggregate inside the polymersome membrane. At weak interparticle magnetic interaction no extended chains are observed. Accordingly, the deformation and density redistribution are relatively small. In a polymersome with strong interparticle coupling the nanoparticles self-organize in long chains aligned with the field, and this induces considerable elongation of the polymersome along with accumulation of the majority of the nanoparticles in the "equatorial" zone of the membrane of the capsule.