Molecular Dynamics Simulation of Salt Rejection in Model Surface-Modified Nanopores
Molecular Dynamics Simulation of Salt Rejection in Model Surface-Modified Nanopores
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DOI：
10.1021/jz900173w
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发表时间：
2010-01-21
影响因子：
5.7
通讯作者：
Martens, Craig C.
中科院分区：
文献类型：
--
作者：
Goldsmith, Jacob;Martens, Craig C.
这封信描述了分子动力学模拟的压力诱导流动的水和盐水溶液通过模型纳米孔。所研究的系统是由（n，n）碳纳米管（CNT），跨越平行的石墨烯壁分隔两个解决方案reserviors构成的膜。我们emply这个系统作为一个理想化的模型，表面改性的纳米多孔膜，因此，无论是天然疏水性碳纳米管和纳米管与人工表面部分电荷模式被认为是。利用非平衡态分子动力学模拟探讨了水和离子的通量对纳米孔尺寸、纳米孔电荷模式和压力差的依赖性。我们展示了大小和结构依赖性的盐排斥，并显示了我们的不对称纳米孔模型的盐通量整流的证据。
This Letter describes molecular dynamics simulations of pressure induced flow of water and aqueous salt solutions through model nanopores. The systems studied are comprised of (n,n) carbon nanotubes (CNT) that span a membrane constructed of parallel graphene walls separating two solutions reserviors. We emply this system as an idealized model of surface modified nanoporous membranes and thus, both native hydrophobic CNT and nanotubes with artificial surface partial charge patterns are considered. The dependence of the fluxes of water and ions on the nanopore size, nanopore charge patterns, and pressure difference are explored using nonequilibrium molecular dynamics simulation. We demonstrate size-and structure-dependent salt rejection and show evidence of salt flux rectification for our asymmetric nanopore model.