J. E. Purkinje University, Faculty of Science, Department of Informatics, české Mládeže 8, Ústí nad Labem, 400 96, Czech Republic.
Laboratory of Aerosols Chemistry and Physics, Institute of Chemical Process Fundamentals of the Czech Academy of Science, v. v. i., Rozvojová 135/1, 165 02-Prague, Czech Republic.
J Nanosci Nanotechnol. 2019 May 1;19(5):2943-2949. doi: 10.1166/jnn.2019.15865.
We use dissipative particle dynamics to simulate the controlled transport of flexible polymers through coated slit and cylindrical pores. Pores are coated inside with solvent-sensitive polymer brushes. Stretch-to-collapse transition then controls the permeability of the coated pores. We change the solvent quality with respect to the polymer brushes and study the flow of flexible polymers through the pores. We show that stretched brush chains close the pores and compress the polymers in the centre of the pores. The collapsed brush chains relieve compression and rapid change in permeability is observed. In open pore state, polymers partially accommodate on the brush layer and partially migrate towards the center of the pores, where the flux is maximal. Finally, we observe that polymers tend to align in the direction of the flow.
我们使用耗散粒子动力学模拟柔性聚合物通过涂覆狭缝和圆柱孔的受控传输。孔的内表面涂有溶剂敏感聚合物刷。然后，伸展-坍塌转变控制着涂覆孔的渗透性。我们改变相对于聚合物刷的溶剂质量，并研究柔性聚合物在孔中的流动。我们表明，伸展的刷链关闭孔并压缩孔中心的聚合物。坍塌的刷链缓解压缩，渗透性发生快速变化。在开孔状态下，聚合物部分容纳在刷层上，部分向孔中心迁移，在孔中心处通量最大。最后，我们观察到聚合物倾向于沿流动方向排列。
