Atomistic Understanding of Zeolite Nanosheets for Water Desalination

Jamali, Seyed Hossein; Vlugt, Thijs J. H.; Lin, Li‐Chiang

doi:10.1021/acs.jpcc.7b00214

Cited by 60 publications

(41 citation statements)

References 88 publications

(122 reference statements)

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“…Water flux was insensitive to toluene over a wide concentration range (10-220 mg L À1 ), but decreased rapidly when cation concentrations in the feed increased. Although computer simulations have predicted many zeolites with high salt rejection and water permeation, 70 their true performances need to be carefully investigated, because water transport inside zeolite membranes is a complex process highly influenced by many factors such as hydrophilicity and surface barriers. 71 In another study, zeolite-coated mesh films for oil-water separation were fabricated by growing the crystals of silicalite-1 on stainless-steel meshes through a seeding and secondary growth process under hydrothermal conditions (Figure 9).…”

Section: Water Purificationmentioning

confidence: 99%

Applications of Zeolites in Sustainable Chemistry

2017

Chem

609

337

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To face the global sustainability issues arising from rapid industry development and population increase, many efforts have been made to develop new materials and technologies toward renewable energy and environmental improvement. Zeolites are a family of crystalline materials with orderly distributed micropores in molecular dimensions. As the most important solid catalysts used in traditional petrochemical industries, zeolites are also finding promising applications in many sustainable processes given their unique shape selectivity, adsorption and ion-exchange capability, high hydrothermal stability, tunable acidity and polarity, and low production costs. In this review, we present the state-of-the-art applications of zeolites as potential solutions to the sustainability issues, including biomass conversion, fuel cells, thermal energy storage, CO 2 capture and conversion, air-pollution remediation, and water purification, etc.

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Section: Water Purificationmentioning

confidence: 99%

Applications of Zeolites in Sustainable Chemistry

2017

Chem

609

337

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“…The structures of the ionic LC compounds that form the sub-nano channels are flexible and are involved in strong electrostatic interactions with water molecules. These features of LC membranes are not seen in hard materials that have been considered for use as water treatment materials, such as zeolite [30][31][32] and CNTs. [13][14][15][16][17][18][19][20] Elucidating how each of these features affects the permeability of water molecules and ions in sub-nano channels will contribute greatly to elucidating the factors that determine the water treatment performance.…”

Section: Introductionmentioning

confidence: 99%

Transport mechanisms of water molecules and ions in sub-nano channels of nanostructured water treatment liquid-crystalline membranes: a molecular dynamics simulation study

Nada

Sakamoto

Henmi

et al. 2020

Environ. Sci.: Water Res. Technol.

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Membranes with sub-nano channels formed by self-organization of ionic liquid-crystalline (LC) compounds have great potential as water treatment membranes. In this study, the transport mechanisms of water molecules and ions in the sub-nano channels of the LC membranes are investigated by molecular dynamics simulations for NaCl and NaNO 3 solutions. The simulation results suggest that there are different transport mechanisms for water molecules and ions; the transport of water molecules occurs by Brownian diffusion, whereas that of ions occurs by jump diffusion between particular sites in the sub-nano channel. A free-energy landscape of an ion in the channel is analyzed using a metadynamics method, which indicates distinct local minima at particular sites and supports the jump diffusion mechanism. The effects of the LC compounds' structural flexibility and the electrostatic interaction with the wall of the sub-nano channels on the permeability of water molecules and ions are also investigated by molecular dynamics simulations. Simulation results suggest both the structural flexibility and the electrostatic interaction, which are characteristics of the LC membranes, are important factors in determining the water treatment performance. The structural flexibility affects the permeability of the membrane to water molecules and the electrostatic interaction reduces the permeability to ions. 604 | Environ. Sci.: Water Res. Technol., 2020, 6, 604-611This journal is † Electronic supplementary information (ESI) available: Details of the simulation method, MD simulations of the bulk solutions, an example of the jump diffusion mechanism for Na + observed during the simulation, and the mobility of water molecules in a nonequilibrium MD simulation. See Recently, we developed liquid crystalline (LC) membranes with sub-nano channels formed by self-organization of thermotropic ionic LC compounds. The LC membranes have great potential as excellent water treat membranes. In this work, we elucidated the transport mechanisms of water molecules and ions in the LC membranes by molecular dynamics simulations. We also elucidated the effects of the structural flexibility and the electrostatic interaction, which are characteristics of the LC membranes, on the water treatment performance. The knowledge obtained in this work has great potential to realize the development of future LC membranes of which the performances to water treatment are significantly improved.

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“…14 With the aid of zeolite nanosheets, permeability as high as 1.3 L/cm 2 day MPa can be obtained. 15 Recent studies have shown that MoS 2 nanopore filters have the potential to achieve a water permeability of roughly 100 g/m 2 s atm 10 -2 orders of magnitude higher than the commercial RO. This is comparable with that measured experimentally for the graphene filter (∼70 g/m 2 s atm) under similar conditions.…”

Section: Introductionmentioning

confidence: 99%

2D nanoporous membrane for cation removal from water: Effects of ionic valence, membrane hydrophobicity, and pore size

Köhler

Bordin

Barbosa

2018

The Journal of Chemical Physics

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Using molecular dynamic simulations, we show that single-layers of molybdenum disulfide (MoS) and graphene can effectively reject ions and allow high water permeability. Solutions of water and three cations with different valencies (Na, Zn, and Fe) were investigated in the presence of the two types of membranes, and the results indicate a high dependence of the ion rejection on the cation charge. The associative characteristic of ferric chloride leads to a high rate of ion rejection by both nanopores, while the monovalent sodium chloride induces lower rejection rates. Particularly, MoS shows 100% of Fe rejection for all pore sizes and applied pressures. On the other hand, the water permeation does not vary with the cation valence, having dependence only with the nanopore geometric and chemical characteristics. This study helps us to understand the fluid transport through a nanoporous membrane, essential for the development of new technologies for the removal of pollutants from water.

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Atomistic Understanding of Zeolite Nanosheets for Water Desalination

Cited by 60 publications

References 88 publications

Applications of Zeolites in Sustainable Chemistry

Applications of Zeolites in Sustainable Chemistry

Transport mechanisms of water molecules and ions in sub-nano channels of nanostructured water treatment liquid-crystalline membranes: a molecular dynamics simulation study

2D nanoporous membrane for cation removal from water: Effects of ionic valence, membrane hydrophobicity, and pore size

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