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Brownian dynamics study of polymer-stabilized nanoparticles

机译:聚合物稳定的纳米粒子的布朗动力学研究

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A Brownian dynamics simulation was carried out for a spherical nanoparticle with polymer chains tethered to its surface. These simulations are relevant to understanding the transport properties of polymer-stabilized nanoparticles in environmental and other applications. Hydrodynamic interactions (HI) were taken into account to properly describe the diffusion properties of a stabilized particle. HI are important in this context because of the close proximity of the surface-tethered polymer chains. HI were implemented using a method introduced by Fixman (1986 Macromolecules 19 1204), which uses a Chebyshev polynomial expansion to calculate the square root of the diffusion tensor. Simulation predictions were compared to published experimental data for the hydrodynamic radius of a silica particle stabilized by polystyrene tethered chains, and good agreement was achieved. A relationship that allows polymer-stabilized particles with arbitrary polymer-chain densities to be modelled is developed.
机译:对聚合物链拴在其表面的球形纳米颗粒进行了布朗动力学模拟。这些模拟与理解聚合物稳定的纳米粒子在环境和其他应用中的传输特性有关。考虑了流体动力相互作用(HI),以正确描述稳定颗粒的扩散特性。在此情况下,HI是重要的,因为表面连接的聚合物链非常接近。使用Fixman(1986 Macromolecules 19 1204)引入的方法来实现HI,该方法使用Chebyshev多项式展开来计算扩散张量的平方根。将模拟预测结果与已发表的实验数据进行比较,以得到由聚苯乙烯系链稳定的二氧化硅颗粒的流体动力学半径,并取得了良好的一致性。建立了一种关系,可以建立具有任意聚合物链密度的聚合物稳定化颗粒的模型。

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