Rotating carbon nanotube membrane filter for water desalination.
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ABSTRACT:
SUBMITTER: Tu Q
PROVIDER: S-EPMC4870614 | biostudies-other | 2016
REPOSITORIES: biostudies-other
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Project description:Exploring new reverse osmosis (RO) membranes that break the permeability-selectivity trade-off rule is the ultimate goal in seawater desalination. Both nanoporous monolayer graphene (NPG) and carbon nanotube (CNT) channels have been proposed to be promising candidates for this purpose. From the perspective of membrane thickness, both NPG and CNT can be classified into the same category, as NPG is equivalent to the thinnest CNT. While NPG has the advantage of a high water flux rate and CNT is excellent at salt rejection performance, a transition is expected in practical devices when the channel thickness increases from NPG to infinite-sized CNTs. By employing molecular dynamics (MD) simulations, we find that as the thickness of CNT increases, the water flux diminishes but the ion rejection rate increases. These transitions lead to optimal desalination performance around the cross-over size. Further molecular analysis reveals that this thickness effect originates from the formation of two hydration shells and their competition with the ordered water chain structure. With the increase in CNT thickness, the competition-dominated ion path through CNT is further narrowed. Once above this cross-over size, the highly confined ion path remains unchanged. Thus, the number of reduced water molecules also tends to stabilize, which explains the saturation of the salt rejection rate with the increasing CNT thickness. Our results offer insights into the molecular mechanisms of the thickness-dependent desalination performance in a one-dimensional nanochannel, which can provide useful guidance for the future design and optimization of new desalination membranes.
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Project description:Molecular dynamics simulations were performed to tune the transport of water molecules in nanostructured membrane in a desalination process. Four armchair-type (7,7), (8,8), (9,9) and (10,10) carbon nanotubes (CNTs) with pore diameters around 1 nm were chosen, their interior surfaces were modified with -OH, -CH3 and -F groups. Simulation results show that water transport in nanochannel depends on confined water structures which could be regulated by precisely controlled channel diameter and chemical functionalization. Increasing CNT diameter changes water structures from single-file-like to be square and hexagonal-like, then into a disordered pattern, resulting in a concave-shaped trend of water permeance. The -OH functional groups promote structural ordering of water molecules in (7,7) CNT, but disrupt water structures in (8,8) and (9,9) CNTs, and reduce the order degree of water molecules in (10,10) CNT, moreover, exert an attraction to enhance surface friction inside channel. The -CH3 groups induce more strictly single-file movement of water molecules in (7,7) CNT, turning water structures in (8,8) and (9,9) CNTs into two and triangular column arrangements, improving water transport, however, causing again square-like water structure in (10,10) CNT. Fluorinations of CNT make water structure more disordered in (7,7), (9,9) and (10,10) CNTs, while enhance the square water structure in (8,8) CNT with a lower water permeance. Through changing channel diameter and functionalization, the low tetrahedral order corresponds to a more single-file-like water structure, associated with rapid water diffusion and high permeability; an increase in tetrahedrality results in more ice-like water structures, lower water diffusion coefficients, and permeability. The results of this study demonstrate that water transport could be finely regulated via a functionalized CNT membrane.
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Project description:Membrane-based water treatment processes offer possibility to alleviate the water scarcity dilemma in energy-efficient and sustainable ways, this has been exemplified in filtration membranes assembled from two-dimensional (2D) materials for water desalination purposes. Most representatives however tend to swell or disintegrate in a hydrated state, making precise ionic or molecular sieving a tough challenge. Here we report that the chemically robust 2D carbon nitride can be activated using aluminum polycations as pillars to modulate the interlayer spacing of the conjugated framework, the noncovalent interaction concomitantly affords a well-interlinked lamellar structure, to be carefully distinguished from random stacking patterns in conventional carbon nitride membranes. The conformally packed membrane is characterized by adaptive subnanochannel and structure integrity to allow excellent swelling resistance, and breaks permeability-selectivity trade-off limit in forward osmosis due to progressively regulated transport passage, achieving high salt rejection (>99.5%) and water flux (6 L m-2 h-1), along with tunable permeation behavior that enables water gating in acidic and alkaline environments. These findings position carbon nitride a rising building block to functionally expand the 2D membrane library for applications in water desalination and purification scenarios.
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Project description:Graphyne sheet exhibits promising potential for nanoscale desalination to achieve both high water permeability and salt rejection rate. Extensive molecular dynamics simulations on pore-size effects suggest that ?-graphyne-4, with 4 acetylene bonds between two adjacent phenyl rings, has the best performance with 100% salt rejection and an unprecedented water permeability, to our knowledge, of ~13?L/cm(2)/day/MPa, 3 orders of magnitude higher than prevailing commercial membranes based on reverse osmosis, and ~10 times higher than the state-of-the-art nanoporous graphene. Strikingly, water permeability across graphyne exhibits unexpected nonlinear dependence on the pore size. This counter-intuitive behavior is attributed to the quantized nature of water flow at the nanoscale, which has wide implications in controlling nanoscale water transport and designing highly effective membranes.
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