4.7 Article

Molecular dynamics simulation of hexagonal boron nitride slit membranes for wastewater treatment

相关参考文献

注意:仅列出部分参考文献,下载原文获取全部文献信息。
Article Chemistry, Physical

Ion rejection performances of functionalized porous graphene nanomembranes for wastewater purification: A molecular dynamics simulation study

Ehsan Tabasi et al.

Summary: The performances of small- and large-pore porous graphene nanomembranes (PGNMs), both pristine and functionalized, were investigated for the purification of heavy metal ions and nitrate-contaminated wastewater using molecular dynamics simulation. The results showed that functionalized PGNMs with large pores had higher water flow rates. The amide-functionalized PGNM exhibited the highest flow rate, and the small-pore PGNMs achieved 100% rejection of Cu2+ and As3+ ions. The rejection level of NO3- ions was approximately 95%. For large-pore PGNMs, As3+ ions were completely rejected, while a few Cu2+ and NO3- ions passed through the pores with no significant dependence on the graphene surface chemistry.

COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS (2023)

Article Chemistry, Physical

How Grain Boundaries and Interfacial Electrostatic Interactions Modulate Water Desalination via Nanoporous Hexagonal Boron Nitride

Bharat Bhushan Sharma et al.

Summary: Researchers studied the performance of nanoporous bicrystalline hBN membranes for desalination. They found that the presence of grain boundaries and surface charge can decrease ion rejection and water permeation performance.

JOURNAL OF PHYSICAL CHEMISTRY B (2022)

Article Chemistry, Multidisciplinary

High-Performance Boron Nitride-Based Membranes for Water Purification

Natalia Garcia Domenech et al.

Summary: Nanotechnology has led to the development of sustainable water purification technologies, and two-dimensional nanomaterials show great promise as nanofiltration membranes. This study demonstrates the production and testing of a highly efficient nanofiltration membrane made from water-exfoliated boron nitride, which effectively removes water-soluble dyes. Comparison with membranes produced using different methods highlights the superior performance of water-exfoliated BN membranes.

NANOMATERIALS (2022)

Article Chemistry, Physical

Water desalination by charged multilayer graphene membrane: A molecular dynamics simulation

Vahid Mortazavi et al.

Summary: This research evaluates water desalination by charged multilayer graphene using molecular dynamics simulations and investigates the influence of electric charge amount and geometric parameters. It finds that distributing the electric charge appropriately on the carbon atoms around the pores of graphene enhances water flow rate and salt rejection efficiency, while increasing the interlayer distance diminishes the effect of electric charge on water flux.

JOURNAL OF MOLECULAR LIQUIDS (2022)

Review Engineering, Chemical

Boron carbon nitride nanosheets in water and wastewater treatment: A critical review

Yasar K. Recepoglu et al.

Summary: The availability and accessibility of clean and secure water supplies are pressing global issues. Wastewater treatment and reuse using BCN nanosheets offer viable alternatives to alleviate water constraints. BCN materials have shown great potential in various applications such as water treatment, catalysts, and electrical devices.

DESALINATION (2022)

Article Nanoscience & Nanotechnology

Antifouling Bilayer Graphene Slit Membrane for Desalination of Nanoplastic-Infested Seawater: A Molecular Dynamics Simulation Study

William Toh et al.

Summary: A double-layer graphene slit membrane is proposed as a solution to reduce fouling caused by nanoplastic particles in graphene membranes. Molecular dynamics simulations show that the addition of a secondary membrane significantly reduces fouling and improves permeability.

ACS APPLIED MATERIALS & INTERFACES (2022)

Article Chemistry, Physical

Dynamics of Topology-dependent Water Purification by Siliceous Zeolite Membranes

Seyed Soroush Mousavi Khadem et al.

Summary: The efficiency of pollutant rejection and water purification by zeolite membranes is highly dependent on their topology. Molecular dynamics simulation revealed that pollutant ions consume more energy to permeate through zeolite pores smaller than their kinetic diameter, leading to higher selectivity of LTA zeolite against Pb2+, Co2+, and Cl- ions. Additionally, the topology of zeolite also affects the water flux, with LTA zeolite having the highest flux after equilibrium due to its larger pore size.

JOURNAL OF MOLECULAR LIQUIDS (2022)

Article Chemistry, Physical

Efficient Removal of Heavy Metals from Aqueous Solutions through Functionalized γ-Graphyne-1 Membranes under External Uniform Electric Fields: Insights from Molecular Dynamics Simulations

Sima Majidi et al.

Summary: Carbon-based nanosheet membranes with functionalized pores show potential for water treatment, with -NH2-functionalized gamma-graphyne-1 outperforming -COOH-functionalized gamma-graphyne-1 in separating Cu2+ ions, while Hg2+ ions encounter energy barriers passing through the membrane, especially in -COOH-functionalized pores.

JOURNAL OF PHYSICAL CHEMISTRY B (2021)

Article Chemistry, Physical

Solvation of potential stable cations and anions originating from the Martian regolith in select ionic liquids

Sasan Nouranian et al.

Summary: This study used classical molecular dynamics simulations to investigate the solvation thermodynamics and structures of potential cationic and anionic species from Martian regolith in two ionic liquids. The research found that the solvation free energies (SFEs) of cationic solutes increase with ion valency and size, while the trends for anionic solutes are more complex due to molecular size and charge. Additionally, temperature had mixed effects on the solvation of cationic solutes, with higher temperatures generally favoring the dissolution of anionic solutes in both ionic liquids.

JOURNAL OF MOLECULAR LIQUIDS (2021)

Article Engineering, Chemical

The selective sieving role of nanosheets in the development of advanced membranes for water treatment: Comparison and performance enhancement of different nanosheets

Shixin Zhang et al.

Summary: Nanosheets show great potential as membrane materials in water treatment, but different nanosheets have their own advantages and drawbacks in membranes. The selective sieving mechanisms of nanosheets and their impact on membrane performance are key factors to consider.

SEPARATION AND PURIFICATION TECHNOLOGY (2021)

Review Engineering, Environmental

MoS2-based membranes in water treatment and purification

Yang Liu et al.

Summary: This paper critically reviews the current state-of-the-art of MoS2-based membranes in water treatment and purification, focusing on preparation methods, design types, and applications such as desalination, industrial wastewater treatment, and antifouling properties. MoS2-based membranes have shown significant advancements in various applications, but they also face challenges and opportunities for further research and development.

CHEMICAL ENGINEERING JOURNAL (2021)

Article Chemistry, Physical

Experiment and theory for acetylene adsorption in transformer oil

Amir Hamed Mashhadzadeh et al.

Summary: A series of nanofluids were prepared by incorporating TiO2, CNTs, and ZnO into transformer oils to eliminate C2H2 bubbles and PD. TiO2 showed the highest capacity for C2H2 adsorption among the nanoparticles. The optimal breakdown voltage was achieved at suitable contents of CNTs, ZnO, and TiO2.

JOURNAL OF MOLECULAR STRUCTURE (2021)

Article Chemistry, Multidisciplinary

First-Principles Multiscale Modeling of Mechanical Properties in Graphene/Borophene Heterostructures Empowered by Machine-Learning Interatomic Potentials

Bohayra Mortazavi et al.

Summary: This study introduces the concept of first-principles multiscale modeling of mechanical properties and demonstrates the crucial role of machine learning interatomic potentials in achieving this goal. By investigating the mechanical/failure response, MLIPs can conveniently evaluate the mechanical properties of graphene/borophene coplanar heterostructures at room temperature.

ADVANCED MATERIALS (2021)

Article Chemistry, Physical

Heavy metal ion separation from industrial wastewater using stacked graphene Membranes: A molecular dynamics simulation study

Amal Kanta Giri et al.

Summary: Through molecular dynamics simulations, it was found that the separation efficiency and ion transport mechanism in stacked graphene membranes with varying interlayer spacing depend on the width of the channels. The impact of the first hydration shell of metal ions on ion rejection from membranes is significant.

JOURNAL OF MOLECULAR LIQUIDS (2021)

Article Chemistry, Applied

A theoretical probe into the effects of material and operational variables on water purification with zeolite membranes

Seyed Soroush Mousavi Khadem et al.

Summary: This study simulated the effects of different Si/Al ratios and pressures on zeolite membrane water purification, finding that increasing pressure enhances water and ion flux through the membrane, especially at low Si/Al ratios. MFI membrane had the highest rejection rate, while LTA membrane exhibited the highest water flux. Van der Waals patterns indicated heavy metal ions trapped in zeolite.

MICROPOROUS AND MESOPOROUS MATERIALS (2021)

Review Engineering, Environmental

Emerging graphitic carbon nitride-based membranes for water purification

Yuqi Cui et al.

Summary: Membrane separation is a promising technology for removing water contaminants with low energy consumption and small carbon footprint. Graphitic carbon nitride (g-C3N4) has emerged as a promising membrane material due to its unique structure and catalytic activity. The integration of physical separation, catalysis, and energy conversion during water purification using g-C3N4-based membranes is essential for sustainability. Challenges and future research directions for g-C3N4-based membranes were also discussed in the review.

WATER RESEARCH (2021)

Article Engineering, Chemical

Enhancing water desalination in graphene-based membranes via an oscillating electric field

Vahid Mortazavi et al.

DESALINATION (2020)

Article Engineering, Chemical

Hexagonal boron nitride with nanoslits as a membrane for water desalination: A molecular dynamics investigation

Lin Liu et al.

SEPARATION AND PURIFICATION TECHNOLOGY (2020)

Article Engineering, Chemical

Gas permeation through double-layer graphene oxide membranes: The role of interlayer distance and pore offset

Quan Liu et al.

SEPARATION AND PURIFICATION TECHNOLOGY (2019)

Review Chemistry, Multidisciplinary

Recent trends of heavy metal removal from water/wastewater by membrane technologies

N. Abdullah et al.

JOURNAL OF INDUSTRIAL AND ENGINEERING CHEMISTRY (2019)

Review Chemistry, Multidisciplinary

Sustainable technologies for water purification from heavy metals: review and analysis

Sreenath Bolisetty et al.

CHEMICAL SOCIETY REVIEWS (2019)

Article Multidisciplinary Sciences

Effects of slit width on water permeation through graphene membrane by molecular dynamics simulations

Taro Yamada et al.

SCIENTIFIC REPORTS (2018)

Article Chemistry, Physical

Graphene membranes with nanoslits for seawater desalination via forward osmosis

Madhavi Dahanayaka et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2017)

Article Materials Science, Multidisciplinary

Extended Tersoff potential for boron nitride: Energetics and elastic properties of pristine and defective h-BN

J. H. Los et al.

PHYSICAL REVIEW B (2017)

Article Nanoscience & Nanotechnology

Molecular Insight into Water Desalination across Multilayer Graphene Oxide Membranes

Bo Chen et al.

ACS APPLIED MATERIALS & INTERFACES (2017)

Review Materials Science, Multidisciplinary

Recent advances of nanomaterial-based membrane for water purification

Yulong Ying et al.

APPLIED MATERIALS TODAY (2017)

Article Chemistry, Physical

Free-standing graphene slit membrane for enhanced desalination

Elisa Y. M. Ang et al.

CARBON (2016)

Article Chemistry, Multidisciplinary

Multilayer Nanoporous Graphene Membranes for Water Desalination

David Cohen-Tanugi et al.

NANO LETTERS (2016)

Article Chemistry, Multidisciplinary

Removal of heavy metal ions using functionalized graphene membranes: a molecular dynamics study

Anitha Kommu et al.

RSC ADVANCES (2016)

Review Engineering, Environmental

A review of recent developments in graphene-enabled membranes for water treatment

Yi Jiang et al.

ENVIRONMENTAL SCIENCE-WATER RESEARCH & TECHNOLOGY (2016)

Article Engineering, Chemical

Functional graphene nanosheets: The next generation membranes for water desalination

Khaled A. Mahmoud et al.

DESALINATION (2015)

Article Chemistry, Multidisciplinary

Graphyne as the membrane for water desalination

Jianlong Kou et al.

NANOSCALE (2014)

Review Engineering, Chemical

Nano-enhanced reverse osmosis membranes

M. G. Buonomenna

DESALINATION (2013)

Article Engineering, Chemical

Molecular dynamics simulations in membrane-based water treatment processes: A systematic overview

Hannah Ebro et al.

JOURNAL OF MEMBRANE SCIENCE (2013)

Article Multidisciplinary Sciences

Porous boron nitride nanosheets for effective water cleaning

Weiwei Lei et al.

NATURE COMMUNICATIONS (2013)

Review Engineering, Chemical

A review of reverse osmosis membrane materials for desalination-Development to date and future potential

Kali Peng Lee et al.

JOURNAL OF MEMBRANE SCIENCE (2011)