Physical Sciences and Mathematics Commons^™

Unraveling The Mechanism Of Selective Ion Transport In Hydrophobic Subnanometer Channels, Hui Li, Joseph S. Francisco, Xiao Cheng Zeng

Xiao Cheng Zeng Publications

Recently reported synthetic organic nanopore (SONP) can mimic a key feature of natural ion channels, i.e., selective ion transport. However, the physical mechanism underlying the K⁺/Na⁺ selectivity for the SONPs is dramatically different from that of natural ion channels. To achieve a better understanding of the selective ion transport in hydrophobic subnanometer channels in general and SONPs in particular, we perform a series of ab initio molecular dynamics simulations to investigate the diffusivity of aqua Na⁺ and K⁺ ions in two prototype hydrophobic nanochannels: (i) an SONP with radius of 3.2 Å, and (ii) single-walled …