Fluorine-functionalized nanoporous graphene as an effective membrane for water desalination

Jafarzadeh, Roghayeh; Azamat, Jafar; Erfan-Niya, Hamid

doi:10.1007/s11224-018-1162-9

Cited by 32 publications

(4 citation statements)

References 34 publications

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“…The effect of vdW interactions on the adsorption strength of the surface-adsorbed single salt ions was amended utilizing the Grimme correction scheme (DFT-D3). 71 The adsorption energy was formulated as given below in eqn (6).…”

Section: Transport Behavior Analysis On the Membrane Surfacementioning

confidence: 99%

“…The desired angstrom-sized pores can be achieved on the membrane by manufacturing engineering defects, such as high-energy irradiation and axial stretching. 6,7 Alternatively, chemical polymerization can be performed to directly grow intrinsic angstromsized pores. 8,9 In fact, these two approaches have inspired the innovation of potential applications of 2D angstrom-sized porous membranes, but the manufacturing process and some properties of the membranes still suffer from limitations.…”

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Surface/interfacial transport through pores control desalination mechanisms in 2D carbon-based membranes

Zhao,

Meng,

Niu

et al. 2023

Phys. Chem. Chem. Phys.

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Section: Transport Behavior Analysis On the Membrane Surfacementioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Surface/interfacial transport through pores control desalination mechanisms in 2D carbon-based membranes

Zhao,

Meng,

Niu

et al. 2023

Phys. Chem. Chem. Phys.

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“…The structure and properties of materials at a detailed atomistic level, the molecular dynamic (MD) simulation has been successfully applied to estimate the complicated interface properties of composites [9][10][11][12][13][14][15][16][17][18][19]. Although some relevant researches have been finished by computer simulations, further and much more information is still necessary, especially before applying core-shell microspheres in the oilfield.…”

Section: Conventionalmentioning

confidence: 99%

Molecular dynamics simulation of natural gas sweetening by monoethanolamine

Novin¹,

Shameli

Balali

2020

Eurasian Chem. Commun.

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The aim of the study is to investigate sweeting process of sour gas by dynamic simulation of monoethanolamine (MEA) molecule. In the present paper using molecular dynamic simulation, the interaction of sour gas mixture included methane, ethane and H2S with MEA as absorption was also investigated the quantum method DFT B3LYP 6-311 (+) G** was used for electric charge calculation. The simulation results confirmed that the tendency of the H2S molecule is to be absorbed to amine nitrogen and oxygen hydroxyl group in MEA. No tendency for strong interaction between sulfur atoms of H2S molecule and hydrogen of amine or hydroxyl groups was observed. The investigation of changing distance between the hydrogen of H2S and nitrogen/oxygen of MEA confirmed a stable between hydrogen atoms of H2S and nitrogen/oxygen atoms in MEA. Also the investigation of distance changing show movement of hydrogen atoms of H2S molecule which interacted with MEA molecule in the time frame of the simulation. This study was observed that after absorption of H2S molecule by MEA molecules sour of them made the bridge for connection of MEA molecules with each other. Actually H2S molecules after interact with MEA molecules used addition their free hydrogen forinteraction and Making Bridge. Finally a structure of some MEA molecules are joined together, which are stable up to end of the simulation.

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“…For instance, different chemistries at the pore edges are likely to play an important role as it is known from first principles simulations that gas molecules adsorb with different strength on B, N, Al, and S doped graphene [24]. As proof of principle, a theoretical study showed that hydrophilic pore passivation with fluorine atoms improves water permeability at low pressures during desalination through nanoporous graphene membranes [25]. In this work we focused on understanding the features that the graphene pores must possess to accomplish CO 2 /CH 4 and H 2 /CH 4 separation during natural gas purification to enhance graphene membrane performances.…”

Section: Introductionmentioning

confidence: 99%

Theoretical Study of Nanoporous Graphene Membranes for Natural Gas Purification

2018

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Gas filtration by means of membranes is becoming increasingly important for industrial processes due to its low cost. In particular, membranes can be applied to separate methane in natural gas from pollutants such as hydrogen sulfide and carbon dioxide. The recent advent of nanoporous graphene as material for membranes helped to overcome the current problems of polymeric membranes, namely the permeability/selectivity tradeoff. However, the factors that determine gas filtration through nanoporous graphene are not completely clear yet. In this work, we show that pore size, shape and functionalization severely affect the selectivity of the membrane toward CO 2 and H 2 S with respect to CH 4 . We identified that the critical diameter of circular pore for the separation of contaminants from methane with graphene membranes is 5.90 Å. An elliptical pore is discovered to select gas species having similar sizes on the basis of their shape. The more elongated CO 2 is allowed to pass though the pore while the more spherical H 2 S and CH 4 are rejected. Finally, the gas-membrane interactions are found to decisively affect the filtration performances. Functionalization with hydroxyl groups led to a higher permeability of the gas species with polar bonds while keeping an excellent selectivity.

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Fluorine-functionalized nanoporous graphene as an effective membrane for water desalination

Cited by 32 publications

References 34 publications

Surface/interfacial transport through pores control desalination mechanisms in 2D carbon-based membranes

Surface/interfacial transport through pores control desalination mechanisms in 2D carbon-based membranes

Molecular dynamics simulation of natural gas sweetening by monoethanolamine

Theoretical Study of Nanoporous Graphene Membranes for Natural Gas Purification

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