Molecular dynamics study on water desalination through functionalized nanoporous graphene

Wang, Yunhui; He, Zhongshi; Gupta, Krishna M.; Qiu, Shi; Lu, Ruifeng

doi:10.1016/j.carbon.2017.01.099

Cited by 217 publications

(100 citation statements)

References 82 publications

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“…The first approach attempts to utilize a subtle function or formula to describe the concrete distribution of the physical property within nanoscale pores. [45][46][47][48] However, due to the complexity of this issue, all the corresponding functions or formulas based on the first approach inevitably have complicated expressions and hard to be solved. Furthermore, the high accuracy of the first approach is challenging to remain when it is applied to pore surfaces with a wide range of wettability.…”

Section: Water Viscosity In the Elliptical Nanoporesmentioning

confidence: 99%

Effect of pore geometry on nanoconfined water transport behavior

Sun

Shi

et al. 2019

AIChE Journal

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Different pore shapes correspond to different interaction strengths between pore surface and molecules, which will result in discrepancy of nanoconfined water transport capacity. In this article, complex nanoscale pore shapes are represented by ellipses, which possess an excellent shape-variation physical property, that is, ellipses can gradually transition from circles to slit-like cross-sections by manipulating aspect ratio from 1 to maxima. Moreover, capturing water slip phenomenon and spatially variation of water viscosity, an analytical model for water transport capacity through elliptical nanopores is developed. Results show that (a) water slip effect plays a limited positive role at hydrophilic environment and a strong positive role at hydrophobic environment;(b) nanopores with more flat geometry feature will possess smaller enhance factor at hydrophilic environment; (c) spatially viscosity distribution is a negative factor when contact angle is lower than about 130 and turns to a positive factor when contact angle is higher than about 130 . K E Y W O R D Snanoconfined water flow, various pore shapes, water slip phenomenon, water viscosity

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Section: Water Viscosity In the Elliptical Nanoporesmentioning

confidence: 99%

Effect of pore geometry on nanoconfined water transport behavior

Sun

Shi

et al. 2019

AIChE Journal

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“…95 Therefore, a starting point to selecting a pore size for salt rejection would be to choose a diameter that is smaller than the hydrated ion. However, because the sizes of the water molecules and ions are relatively close, and each one may interact with the membrane surface and pore walls differently, the observed trends of the effective salt rejection are not solely predicted by the sizes of the hydration shells of the ions.…”

Section: Introductionmentioning

confidence: 99%

Fit-for-purpose block polymer membranes molecularly engineered for water treatment

et al. 2018

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Continued stresses on fresh water supplies necessitate the utilization of non-traditional resources to meet the growing global water demand. Desalination and hybrid membrane processes are capable of treating non-traditional water sources to the levels demanded by users. Specifically, desalination can produce potable water from seawater, and hybrid processes have the potential to recover valuable resources from wastewater while producing water of a sufficient quality for target applications. Despite the demonstrated successes of these processes, state-of-the-art membranes suffer from limitations that hinder the widespread adoption of these water treatment technologies. In this review, we discuss nanoporous membranes derived from self-assembled block polymer precursors for the purposes of water treatment. Due to their well-defined nanostructures, myriad chemical functionalities, and the ability to molecularly-engineer these properties rationally, block polymer membranes have the potential to advance water treatment technologies. We focus on block polymer-based efforts to: (1) nanomanufacture large areas of highperformance membranes; (2) reduce the characteristic pore size and push membranes into the reverse osmosis regime; and (3) design and implement multifunctional pore wall chemistries that enable solute-specific separations based on steric, electrostatic, and chemical affinity interactions. The use of molecular dynamics simulations to guide block polymer membrane design is also discussed because its ability to systematically examine the available design space is critical for rapidly translating fundamental understanding to water treatment applications. Thus, we offer a full review regarding the computational and experimental approaches taken in this arena to date while also providing insights into the future outlook of this emerging technology.

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“…The authors reported a hydroxyl (OH) functionalized graphene nanopore as a suitable choice since this showed a low potential energy barrier for water and a high energy barrier for ions. Theoretical investigations using computer simulations on graphene nanopores have focused on water permeation, 16,17 ion transport, [18][19][20] the effect of pore geometry, 21,22 and functionalization, 23,24 aiming at maximum membrane performance.…”

Section: Introductionmentioning

confidence: 99%

Water desalination using graphene nanopores: influence of the water models used in simulations

Kannam

Hartkamp

et al. 2018

Phys. Chem. Chem. Phys.

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Molecular dynamics simulations are widely employed to analyze water and ion permeation through nanoporous membranes for reverse osmosis applications. In such simulations, water models play an important role in accurately reproducing the properties of water. We investigated the water and ion transport across a hydroxyl (OH) functionalized graphene nanopore using six water models: SPC, SPC/E, SPC/Fw, TIP3P, TIP4P, and TIP4P/2005. The water flux thus obtained varied up to 84% between the models. The water and ion flux showed a correlation with the bulk transport properties of the models such as the diffusion coefficient and shear viscosity. We found that the hydrogen-bond lifetime, resulting from the partial charges of the model, influenced the flux. Our results are useful in the selection of a water model for computer simulations of desalination using nanomembranes. Our findings also suggest that lowering the hydrogen-bond lifetime and enhancing the rate of diffusion of water would lead to enhanced water/ion flux.

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Molecular dynamics study on water desalination through functionalized nanoporous graphene

Cited by 217 publications

References 82 publications

Effect of pore geometry on nanoconfined water transport behavior

Effect of pore geometry on nanoconfined water transport behavior

Fit-for-purpose block polymer membranes molecularly engineered for water treatment

Water desalination using graphene nanopores: influence of the water models used in simulations

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