Water desalination across multilayer graphitic carbon nitride membrane: Insights from non-equilibrium molecular dynamics simulations

Liu, Yichang; Xie, Daoqing; Song, Meiru; Jiang, Lizhi; Fu, Gang; Liu, Lin; Li, Jinyu

doi:10.1016/j.carbon.2018.08.043

Cited by 82 publications

(36 citation statements)

References 53 publications

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“…On the basis of existed literature on this topic, circular nanopore can be demonstrated as the main research object for theoretical research and is widely utilized in associated experimental investigations. [17][18][19] Meanwhile, it should be noted that various pore cross-sections will be inevitably encountered as there are some mature industries utilizing natural material preferentially, rather than alternative artificial materials with regular circular nanopores. 20,21 Thus, the necessity to shed light on water transport behavior through nanopores with irregular pore shapes emerges.…”

Section: Introductionmentioning

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: Introductionmentioning

confidence: 99%

Effect of pore geometry on nanoconfined water transport behavior

Sun

Shi

et al. 2019

AIChE Journal

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“…When compared with graphene and h-BN, as reported in previous works, the translational barriers encountered in g-C 3 N 4 are significantly higher. [6,29] As a whole, we may conclude that, g-C 3 N 4 may scarcely prefer inplane molecular movement and "crawling" of the nucleobases and therefore, the targeting efficacy is expected to be much higher when compared with graphene and/or h-BN.…”

Section: Resultsmentioning

confidence: 98%

“…[1,2] In fact, g-C 3 N 4 has emerged as a landmark material exhibiting widespread applications in photocatalysis, electrocatalysis, photovoltaics, pollutant contamination, analytical detection of ions and sustainable energy. [3][4][5][6][7][8][9][10] Additionally, as a metal-free 2D nanomaterial, g-C 3 N 4 and its functionalized composites have been suggested as potent candidates for biomedical applications such as biosensing, cell imaging, photodynamic therapy, cancer therapy and drug delivery among others. [5,[11][12][13][14][15][16][17][18][19][20][21][22][23][24] Even though the essential condition for in-vitro and in-vivo biomedical applications is the minimization of nanotoxicity, nevertheless, there remain serious safety concerns regarding the introduction of g-C 3 N 4 into cellular environments, since very few studies have been performed to assess the toxicity produced by g-C 3 N 4 at the nanoscale and the modes of interaction between biomolecules and g-C 3 N 4 remain elusive.…”

Section: Introductionmentioning

confidence: 99%

Delicate Balance of Non‐Covalent Forces Govern the Biocompatibility of Graphitic Carbon Nitride towards Genetic Materials

Mukhopadhyay

Datta

2020

ChemPhysChem

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Despite a plethora of suggested technological and biomedical applications, the nanotoxicity of two‐dimensional (2D) graphitic carbon nitride (g‐C3N4) towards biomolecules remains elusive. To address this issue, we employ all‐atom classical molecular dynamics simulations and investigate the interactions between nucleic acids and g‐C3N4. It is revealed that, toxicity is modulated through a subtle balance between electrostatic and van der Waals interactions. When the exposed nucleobases interact through predominantly short‐ranged van der Waals and π–π stacking interactions, they get deviated from their native disposition and adsorb on the surface, leading to loss of self‐stacking and intra‐quartet H‐bonding along with partial disruption of the native structure. In contrast, for the interaction with double‐stranded structures of both DNA and RNA, long‐range electrostatics govern the adsorption phenomena since the constituent nucleobases are relatively concealed and wrapped, thereby resulting in almost complete preservation of the nucleic acid structures. Construction of free energy landscapes for lateral translation of adsorbed nucleic acids suggests decent targeting specificity owing to their restricted movement on g‐C3N4. The release times of nucleic acids adsorbed through predominant electrostatics are significantly less than those adsorbed through stacking with the surface. It is therefore proposed that g‐C3N4 would induce toxicity towards any biomolecule having bare residues available for strong van der Waals and π–π stacking interactions relative to those predominantly interacting through electrostatics.

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“…In recent research, this ideal 2D material has been used in water treatment [ 40 ] and has shown remarkable potential in desalination. [ 41,42 ]…”

Section: D Materials In Tfn Membranesmentioning

confidence: 99%

2D Material Based Thin‐Film Nanocomposite Membranes for Water Treatment

Yang

Wang

et al. 2021

Adv Materials Technologies

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TFC membranes are fabricated via an interfacial polymerization (IP) process involving two monomers: an amine such as m-phenylenediamine (MPD), piperazine (PIP) and phenylenediamine (PPD) dissolved in an aqueous solution; and a polyfunctional acid chloride such as trimesoyl chloride (TMC) dissolved in an organic solvent. [11] As shown in Figure 1a, a common configuration of TFC membranes includes: 1) a top ultrathin skin polyamide (PA) layer (200 nm) which controls the separation performance; 2) a middle porous support layer (60 µm) which provides the necessary mechanical support and functions as a platform for IP process; and 3) a bottom nonwoven fabric layer (100 µm) which gives further mechanical support. [12] With the advantages of this structure, TFC membranes can achieve efficient separation while maintaining mechanical strength.Despite its wide applications, TFC membranes are still facing many challenges, particularly, the trade-off between the water permeability and the solute rejection in PA films. [13] The latest review in 2019 presented a more accurate upper bound of polymer TFC membranes through analyzing more than 300 TFC-related studies, as shown in Figure 1b. [14] Based on the solution-diffusion mechanism of the TFC membranes, an increase of water permeance would inevitably lead to a decrease of solute rejection. There is an ultimate limit for the development of traditional polymer TFC membranes. Moreover, membrane fouling and chlorination pose constant challenges in the application of polymer TFC membranes. However, the demand for freshwater in human society seems bottomless, and thus high-performance TFC membranes are required.Integrating nanomaterials into the polymer TFC membranes to form TFN membranes has been identified as a promising technique to solve the drawbacks of TFC membranes. In 2007, Hoek and co-workers [15] originally developed a thinfilm nanocomposite (TFN) membrane by adding NaA zeolite into the PA matrix. Afterward, various advanced nanomaterials, carbon nanotubes, [16,17] zeolite, [15][16][17][18][19] inorganic nanoparticles, [20,21] zeolitic imidazolate framework, [22,23] metal-organic framework, [24] and so on have been incorporated with TFC membranes. Particularly, the 2D forms of these nanomaterials are believed to be excellent candidates for fabricating high-performance TFN membranes. This work is to make an exhaustive examination of current research on 2D materials Membrane-based separation technologies are essential in the fields of desalination and wastewater treatment. 2D material based thin-film nanocomposite (2D-M-TFN) membranes are emerging technology that combines 2D nanomaterials and conventional thin-film composite membranes. It has great potential to further improve the efficiency of the membrane separation process. Although extensive studies are reported, 2D-M-TFN membranes for water treatment are not systemically reviewed. This work gives an intensive summary of this emerging technology. The function, mechanisms, and common characteristics of various 2D materia...

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Water desalination across multilayer graphitic carbon nitride membrane: Insights from non-equilibrium molecular dynamics simulations

Cited by 82 publications

References 53 publications

Effect of pore geometry on nanoconfined water transport behavior

Effect of pore geometry on nanoconfined water transport behavior

Delicate Balance of Non‐Covalent Forces Govern the Biocompatibility of Graphitic Carbon Nitride towards Genetic Materials

2D Material Based Thin‐Film Nanocomposite Membranes for Water Treatment

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