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