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聚合物在流体通道中的流动诱导迁移:耗散粒子动力学模拟研究。

Flow-induced translocation of polymers through a fluidic channel: a dissipative particle dynamics simulation study.

机构信息

CAS Key Laboratory of Soft Matter Chemistry, Department of Polymer Science and Engineering, University of Science and Technology of China, Hefei, Anhui, People's Republic of China.

出版信息

J Chem Phys. 2011 Apr 7;134(13):134906. doi: 10.1063/1.3578180.

Abstract

The dynamics of flow-induced translocation of polymers through a fluidic channel has been studied by dissipative particle dynamics (DPD) approach. Unlike implicit solvent models, the many-body energetic and hydrodynamic interactions are preserved naturally by incorporating explicit solvent particles in this approach. The no-slip wall boundary and the adaptive boundary conditions have been implemented in the modified DPD approach to model the hydrodynamic flow within a specific wall structure of fluidic channel and control the particles' density fluctuations. The results show that the average translocation time versus polymer chain length satisfies a power-law scaling of τ ∼N(1.152). The conformational changes and translocation dynamics of polymers through the fluidic channel have also been investigated in our simulations, and two different translocation processes, i.e., the single-file and double-folded translocation events, have been observed in detail. These findings may be helpful in understanding the conformational and dynamic behaviors of such polymer and/or DNA molecules during the translocation processes.

摘要

通过耗散粒子动力学(DPD)方法研究了聚合物通过流道的流动诱导迁移的动力学。与隐式溶剂模型不同,通过在该方法中包含显式溶剂粒子,可以自然地保留多体能量和流体动力学相互作用。在改进的 DPD 方法中实现了无滑移壁边界和自适应边界条件,以模拟特定流道壁结构内的流体流动并控制粒子的密度涨落。结果表明,平均迁移时间与聚合物链长满足τ∼N(1.152)的幂律标度关系。我们还在模拟中研究了聚合物通过流道的构象变化和迁移动力学,并详细观察到了两种不同的迁移过程,即单链和双链折叠迁移事件。这些发现可能有助于理解此类聚合物和/或 DNA 分子在迁移过程中的构象和动态行为。

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