Multiscale simulation studies of geometrical effects on solution transport through nanopores
Due to intrinsic properties, solid-state nanopores are widely used in nanopore technology. Different geometries (cylindrical (CY), hourglass (HG) and conical (CO)) of artificial nanopores have been fabricated and studied. Each was found to promote different transport abilities experimentally. To explore such pore effects, the combination of finite element (FE) and molecular dynamics (MD) simulations with applied electric filed (150 mV) were performed. The dimension of anion-selective protein pore was used as a nanopore template. Different pore geometries with a narrowest diameter ranging from 1.8 to 1.8 μm were studied here. Firstly, we found that the narrowest regions at a pore orifice in CO and constriction site in HG maximise water velocity and consequently control a water flow rate. Secondly, CY triggers the highest water flux, but low ion selectivity, whilst the funnel-like geometries (HG and CO) enhance the ion selectivity significantly. Both HG and CO show similar degrees of permeant flux and selectivity. The orifice and constriction site in CO and HG are the main player for selectivity and permeation control. Thirdly, the transport properties are tuneable by changing the flow direction in asymmetric CO pore. The tip-to-base flow in CO obviously promotes stronger anion selectivity than the base-to-tip one.
Keeping up-to-date with research can feel impossible, with papers being published faster than you'll ever be able to read them. That's where Researcher comes in: we're simplifying discovery and making important discussions happen. With over 19,000 sources, including peer-reviewed journals, preprints, blogs, universities, podcasts and Live events across 10 research areas, you'll never miss what's important to you. It's like social media, but better. Oh, and we should mention - it's free.
Researcher displays publicly available abstracts and doesn’t host any full article content. If the content is open access, we will direct clicks from the abstracts to the publisher website and display the PDF copy on our platform. Clicks to view the full text will be directed to the publisher website, where only users with subscriptions or access through their institution are able to view the full article.