Improving water desalination via inhomogeneous distribution of [BMIM][BF4] in 2D carbon nanotube networks: Nonequilibrium molecular dynamics simulation

Super square (SS) carbon nanotube (CNT) networks, acting as a new kind of nanoporous membrane, manifest excellent water desalination performance. Nanopores in SS CNT network can efficiently filter NaCl from water. The water desalination ability of such nanoporous membranes critically depends on the pore diameter, permitting water molecule permeatration while salt ion obstruction. On the basis of the systematical analysis on the interaction among water permeability, salt concentration limit and pressure on the membranes, an empirical formula is developed to describe the relationship between pressure and concentration limit. In the meantime, the nonlinear relationship between pressure and water permeability is examined. Hence, by controlling pressure, optimal plan can be easily made to efficiently filter the saltwater. Moreover, steered molecular dynamics (MD) method uncovers bending and local buckling of SS CNT network that leads to salt ions passing through membranes. These important mechanical behaviours are neglected in most MD simulations, which may overestimate the filtration ability. Overall, water permeability of such material is several orders of magnitude higher than the conventional reverse osmosis membranes and several times higher than nanoporous graphene membranes. SS CNT networks may act as a new kind of membrane developed for water desalination with excellent filtration ability.

Water and salt permeability of monolayer graph-n-yne: Molecular dynamics simulations

Superhydrophobic composite membranes for membrane distillation based on CNTs networks: Overcoming the trade-off between water vapor permeability and wetting resistance

Preparation and characterization of hydrophobic alumina planar membranes for water desalination

Enabling efficient water desalination and mitigating membrane fouling by the novel two-dimensional fullerene with unlocking its electrostatic forces

Reverse osmosis constitutes a large portion of currently operating commercial water desalination systems. Employing membranes with large water fluxes while maintaining high salt rejection is of central importance in decreasing the associated energy consumption and costs. The ultrathin-film nature of zeolite nanosheets and their versatile pore structures provides great opportunities in desalination. To push forward the development of zeolite nanosheets for water desalination, nonequilibrium molecular dynamics simulations were carried out to systematically study zeolites as RO membranes and establish fundamental structure-performance relationships. We have identified that zeolite nanosheets can achieve a high salt rejection rate close to 100% while allowing nearly 2 orders of magnitude higher water permeability than currently available membranes. Moreover, the effects of the pore density, inclusion of cages, and free energy barrier on water permeability and salt rejection are unraveled, leading to important...

Permeation through membrane with pores is important in the choice of materials for filtration and separation techniques. Here, we report by the molecular dynamics simulations that a single-layer graphyne membrane can be impermeable to salt ions, while it allows the permeation of water molecules. The salt rejection and water permeability of graphyne are closely related to the hydrostatic pressure, type of graphyne membrane, and the salt concentration of solution, respectively. By analyzing hydration shell structure, we found that the average coordination number of ions plays a key role in water purification. Our calculation showed that the salt rejection of the graphyne-3 membrane is the best and it can keep an ideal rate of 100% in consideration cases. In comprehensive evaluation of both salt rejection and permeability, the graphyne-4 is a perfect purification membrane. To sum up, our results indicated that the graphynes (graphyne-3 and -4) not only have higher salt rejection but also possess higher water permeability which is several orders of magnitude higher than conventional reverse osmosis membranes. The single-layer graphyne membrane may have a great potential application as a membrane for water purification.

Water desalination and biofuel dehydration through a thin membrane of polymer of intrinsic microporosity: Atomistic simulation study

Cationic stabilized layered graphene oxide (GO) membrane for shale gas wastewater treatment: An atomistic insight

Revealing the effects of terminal groups of MXene on the water desalination performance

Structure–property relationships for novel wholly aromatic polyamide–hydrazides containing various proportions of para-phenylene and meta-phenylene units III. Preparation and properties of semi-permeable membranes for water desalination by reverse osmosis separation performance

Quantitively unveiling the activity-structure relationship of polyamide membrane: A molecular dynamics simulation study

Efficient desalination in fluorinated multilayered covalent organic framework: Tunning the energy landscape inside the nanochannel

In this study, BiOCl based nanocomposites were used as photocatalytic membranes for a simulated study on water desalination in reverse osmosis membrane systems. Through molecular dynamic simulation, the molecular structure of BiOCl, BiOCl/Ag2S and BiOCl/Bi2O3 heterojunctions were designed and their electronic properties, mechanical properties, and membrane performance for water desalination were evaluated for the first time. The molecular structure was created, and a geometry optimization task was used to optimize it. Material Studio 2019 CASTEP was used for simulation of the electronic and mechanical properties and water desalination was performed by ReaxFF software under pressures between 0 and 250 MPa. The novel BiOCl based nanocomposites showed improved electronic and mechanical properties and, most importantly, improvements in salt rejection and water permeability as compared to well-known materials such as graphene and MoS2. BiOCl and BiOCl/Ag2S had a bandgap around two, which is the ideal bandgap for semiconductor photocatalysts. A salt rejection of 98% was achieved under an applied pressure of 10 MPa. Salt rejection was higher for BiOCl/Bi2O3, while water permeability was higher for BiOCl/Ag2S. The monolayer BiOCl was unstable under pressures higher than 50 MPa, but the mechanical stability of BiOCl/Ag2S increased twofold and increased fourfold for BiOCl/Bi2O3, which is even higher than MoS2. However, between the three nanocomposites, BiOCl/Ag2S was found to be the most ideal photocatalytic nanocomposite membrane.

A good understanding of ion transport mechanisms through nanopores is an important issue for the development of advanced water desalination technologies. We use the molecular dynamics simulation method to systematically investigate the translation dynamics of ions through nanopores in the water desalination process by designing four kinds of nano-membranes based on carbon nanomaterials. Results indicate that circular-shaped pore exhibits better water permeability, nevertheless, the slit pore has a lower resistance due to the larger pore area; nanochannel membranes increase the residence time of ions. Fluorination induces more ordered ionic hydration structures, and enhances Na + -Cl- ion pair association. -OH groups replace partial ionic hydration water molecules and facilitate ions transport into membranes. The -NH3 +, -COO- groups can strongly adsorb the oppositely charged ions, and substantially slow down ion dynamics. Functionalisation within nanochannel interior can further enhance interfacial friction and transport resistance, even causing pore blocking by charged groups. The fluorinated nanochannel membrane demonstrates complete rejection of ions with a water permeability coefficient of 1.88 × 104 L·m−2·h−1·bar−1, breaking the permeability-selectivity trade-off. This study indicates that ion transport in nanopores could be finely modulated to obtain enhanced performance in water desalination.