Nanopores as Switchable Gates for Nanoparticles: A Molecular Dynamics Study
Nanopores as Switchable Gates for Nanoparticles: A Molecular Dynamics Study
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DOI：
10.1021/acs.macromol.8b01149
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发表时间：
2018-08-28
期刊：
影响因子：
5.5
通讯作者：
Sommer, Jens-Uwe
中科院分区：
文献类型：
--
作者：
Li, Cheng-Wu;Merlitz, Holger;Sommer, Jens-Uwe
利用分子动力学模拟和标度理论，系统地研究了聚合物刷修饰的圆柱形纳米孔的功能。我们的重点是这些系统能够充当巨大纳米颗粒的可切换闸门的制度。切换过程是通过向溶剂中添加较小的组分来触发的，该组分充当共非溶剂，导致刷子不连续地坍塌，并打开穿过纳米孔的中央通道。我们通过直接模拟不同直径的试剂的通量以及评估这些颗粒在强制包裹体进入纳米孔时的自由能分布，量化了允许不同直径的试剂通过纳米孔的条件。我们的结果定量地证实了这些纳米孔如何在某些条件下作为半渗透门，允许小的化合物通过，而阻止较大的化合物通过。
Using molecular dynamics simulations and scaling theory, we present a systematic study of the function of cylindrical nanopores which are decorated with polymer brushes. Our focus is on the regimes in which these systems are able to function as switchable gates for bulky nanoparticles. The process of switching is triggered through the addition of a smaller component to the solvent, which acts as a co-nonsolvent, causing a discontinuous collapse of the brush and opening a central passway through the nanopore. We quantify the conditions under which agents of different diameters are allowed to pass through the nanopore, through direct simulation of their fluxes as well as evaluations of the free energy profiles during a forceful inclusion of these particles into the pore. Our results quantitatively confirm how these nanopores serve as semipermeable gates which grant passage of small compounds, while blocking larger ones under certain conditions.