Breakthrough applications of porous organic materials for membrane-based CO2 separation: a review.

Over the last decades, porous organic materials (POMs) have been extensively employed in various industrial approaches including gas separation, catalysis and energy production due to possessing indisputable advantages like great surface area, high permeability, controllable pore size, appropriate functionalization and excellent processability compared to traditional substances like zeolites, Alumina and polymers. This review presents the recent breakthroughs in the multifunctional POMs for potential use in the membrane-based CO2 separation. Some examples of highly-selective membranes using multifunctional POMs are described. Moreover, various classifications of POMs following with their advantages and disadvantages in CO2 separation processes are explained. Apart from reviewing the state-of-the-art POMs in CO2 separation, the challenges/limitations of POMs with tailored structures for reasonable application are discussed.

Numerical evaluation of sweeping gas membrane distillation for desalination of water towards water sustainability and environmental protection.

Sweeping gas membrane distillation (SGMD) is considered a membrane distillation configuration. It uses an air stream to collect the water vapour. A 2D mathematical model is prepared in the current study to predict the effect of various operating parameters on the SGMD performance. Also, the temperature distribution in the SGMD was obtained. The effect of air inlet temperature, salt concentration, feed and air flowrate on air and salted solution outlet temperature and vapour flux through the membrane is investigated. There was good agreement between experimental data and modelling outputs. It was found that increase in air inlet temperature from 40 to 72 °C was increased the outlet temperature of air stream and cold solution from 37 to 63 °C and 38 to 65 °C respectively. Furthermore, increase in air inlet temperature led to the enhancement of vapour flux in the membrane distillation. Also, the salt concentration and feed flow rate did not have meaningful influence on the outlet temperatures, however, the flux was increased by increasing feed flowrate.

Computational fluid dynamics comparison of prevalent liquid absorbents for the separation of SO2 acidic pollutant inside a membrane contactor.

In recent years, the emission of detrimental acidic pollutants to the atmosphere has raised the concerns of scientists. Sulphur dioxide (SO2) is a harmful greenhouse gas, which its abnormal release to the atmosphere may cause far-ranging environmental and health effects like acid rain and respiratory problems. Therefore, finding promising techniques to alleviate the emission of this greenhouse gas may be of great urgency towards environmental protection. This paper aims to evaluate the potential of three novel absorbents (seawater (H2O), dimethyl aniline (DMA) and sodium hydroxide (NaOH) to separate SO2 acidic pollutant from SO2/air gaseous stream inside the hollow fiber membrane contactor (HFMC). To reach this goal, a CFD-based simulation was developed to predict the results. Also, a mathematical model was applied to theoretically evaluate the transport equations in different compartments of contactor. Comparison of the results has implied seawater is the most efficient liquid absorbent for separating SO2. After seawater, NaOH and DMA are placed at the second and third rank (99.36% separation using seawater > 62% separation using NaOH > 55% separation using DMA). Additionally, the influence of operational parameters (i.e., gas and liquid flow rates) and also membrane/module parameters (i.e., length of membrane module, hollow fibers' number and porosity) on the SO2 separation percentage is investigated as another highlight of this paper.

A gold nanoparticle-protein G electrochemical affinity biosensor for the detection of SARS-CoV-2 antibodies: a surface modification approach.

As COVID-19 waves continue to spread worldwide, demand for a portable, inexpensive and convenient biosensor to determine community immune/infection status is increasing. Here we describe an impedance-based affinity biosensor using Interdigitated Electrode (IDE) arrays to detect antibodies to SARS-CoV-2 in serum. We created the biosensor by functionalizing the IDEs' surface with abaculaovirus-expressed and purified Spike (S) protein to bind anti-SARS CoV-2antibodies. Gold nanoparticles (GNP) fused to protein G were used to probe for bound antibodies. An ELISA assay using horseradish peroxidase-protein G to probe for bound IgG confirmed that the purified S protein bound a commercial source of anti-SARS-CoV-2 antibodies specifically and bound anti-SARS-CoV-2 antibodies in COVID-19 positive serum. Then we demonstrated that our biosensor could detect anti-SARS-CoV-2 antibodies with 72% sensitivity in 2 h. Using GNP-protein G, the affinity biosensor had increased impedance changes with COVID-19positive serum and minimal or decreased impedance changes with negative serum. This demonstrated that our biosensor could discriminate between COVID-19 positive and negative sera, which were further improved using poly(vinyl alcohol)as a blocking agent.

Numerical investigation of ibuprofen removal from pharmaceutical wastewater using adsorption process.

In the present study, a mathematical modelling was developed to investigate ibuprofen adsorption from pharmaceutical wastewater into activated carbon and sonicated activated carbon. The developed model was dissolved based on the finite element method. Effect of different operating parameters including particle porosity and diameter as well as ibuprofen diffusion coefficient in solution on the amount of ibuprofen adsorption at different time point and position in the particle were evaluated. It was found good agreement between experimental values and modelling results in terms of ibuprofen adsorption as a function time. The 84.5% and 92.5% of maximum adsorption was achieved for the AC and SAC at the centre of particle after 150 min. Increasing the particle porosity and ibuprofen diffusion coefficient was improved the ibuprofen adsorption into the adsorbent. However, the particle diameter had negative impact on the system performance. There was a decrease in solute adsorption from 84.10 to 7.30 mg/g and from 106 to 15.73 mg/g for the AC and SAC respectively with increasing the particle radius from 173 to 500 µm. Finally, it was concluded that the particle specifications play important role in the adsorption process as it was observed considerable change in the amount of adsorption at different positions in the particle with changing the particle specifications.

Computational simulation and modelling of uranium extraction using tributylphosphate through membrane extractor.

Non-disperse solvent extraction is an effective technique for the extraction of metal ions from aqueous solution. In this study, uranium extraction using n-dodecane solvent containing tributylphosphate extractant in a membrane contactor was investigated. A 2D mathematical model was developed for the fluid flow and mass transfer in the hollow fibre membrane extractor. The equations of the created model were solved using the finite element method. The uranium concentration distribution in the extractor at different extractant concentrations as well as feed acidity was studied. The results showed that there is reasonable good agreement between experimental uranium extraction and modelling outputs at different extractant concentrations. Increasing extractant concentration from 5 to 30% led to the enhancement of uranium extraction from 2.60 to 34.13%. Also, there was an increase in the uranium extraction with increasing feed acidity in the range of 1-3 M. Furthermore, based on the radial uranium concentration distribution, it was found that the main mass transfer resistance in the system was microporous membrane section. Finally, it was obtained that the uranium extraction efficiency could be improved significantly by increasing porosity-to-tortuosity ratio. It was concluded that the membrane specification plays the most important role as the dominant mass transfer resistant was in the membrane subdomain.

Controlling chaos by the system size.

Despite the ubiquity of physical systems evolving on time-dependent spatial domains, understanding their regular and chaotic dynamics is still in a rudimentary state. While chaos implies that the system's behavior can be altered by small perturbations, this sensitivity proves to be useful for control purposes. Here we report on the experimental discovery of a novel mechanism to control chaos by time-variation of the system (spatial domain) size: depending upon the rate of the latter, the chaotic state may be completely prevented. Our experimental observations are disentangled with theoretical insights and numerical modeling, which also reveals the ability to control spatio-temporal chaos, thus making the findings relevant to a wide range of natural phenomena.

Critical importance of pH and collector type on the flotation of sphalerite and galena from a low-grade lead-zinc ore.

Collector type and pulp pH play an important role in the lead-zinc ore flotation process. In the current study, the effect of pulp pH and the collector type parameters on the galena and sphalerite flotation from a complex lead-zinc-iron ore was investigated. The ethyl xanthate and Aero 3418 collectors were used for lead flotation and Aero 3477 and amyl xanthate for zinc flotation. It was found that maximum lead grade could be achieved by using Aero 3418 as collector at pH 8. Also, iron and zinc recoveries and grades were increased in the lead concentrate at lower pH which caused zinc recovery reduction in the zinc concentrate and decrease the lead grade concentrate. Furthermore, the results showed that the maximum zinc grade and recovery of 42.9% and 76.7% were achieved at pH 6 in the presence of Aero 3477 as collector. For both collectors at pH 5, Zinc recovery was increased around 2-3%; however, the iron recovery was also increased at this pH which reduced the zinc concentrate quality. Finally, pH 8 and pH 6 were selected as optimum pH values for lead and zinc flotation circuits, respectively.

Single-bubble EHD behavior into water two-phase flow under electric-field stress and gravitational acceleration using PFM.

In this study, single-bubble electro-hydrodynamic effects on the two-phase laminar flow of water under electric field stress are investigated using numerical modeling. A 2D axisymmetric model is also developed to study the growth and departure of a single bubble. The phase-field method is applied to track the interphase between liquid and gas. The growth of the attached vapor bubble nucleus to a superheat at 7.0 °C and 8.5 °C are evaluated with 50° and 90° contact angles. The results show that the enhancement of the contact angle changes the velocity and temperature fields around the bubble. It is observed that the growing size and base of the bubble is increased with increasing the wall superheat, but the bubble departure diameter and time are decreased. The electric field results in raising the number of detached bubbles from the superheat at a certain time interval but decreasing the bubbles departure size. Additionally, the formation of stretched bubbles enhances the rate of heat flux and there is a non-linear relationship between the applied voltage and heat flux.

Leaching and solvent extraction purification of zinc from Mehdiabad complex oxide ore.

An integrated hydrometallurgical process was used for the zinc leaching and purification from a zinc ore containing 9.75 wt% zinc. The zinc minerals in the ore were hemimorphite, willemite, and calcophanite. Main gangue minerals were quartz, goethite, hematite, and calcite. Central composite design (CCD) method was used to design leaching experiments and the optimum conditions were found as follows: 30% of solid fraction, 22.05% sulphuric acid concentration, and the leaching temperature of 45 °C. The PLS containing 35.07 g/L zinc, 3.16 g/L iron, and 4.58 g/L manganese impurities was produced. A special purification process including Fe precipitation and Zn solvent extraction was implemented. The results showed that after precipitation of iron, Zn extraction of 88.5% was obtained with the 2 stages extraction system composed of 30 vol% D2EHPA as extractant. The overall Zn recovery from the ore was 71.44%. Therefore, an appropriate solution containing 16.6 g/L Zn, 0.05 g/L Fe, and 0.11 g/L Mn was prepared for the electro-winning unit without using the roasting and calcination steps (conventional method), which result in environmental pollution.

Intensification of CO2 absorption using MDEA-based nanofluid in a hollow fibre membrane contactor.

Porous hollow fibres made of polyvinylidene fluoride were employed as membrane contactor for carbon dioxide (CO2) absorption in a gas-liquid mode with methyldiethanolamine (MDEA) based nanofluid absorbent. Both theoretical and experimental works were carried out in which a mechanistic model was developed that considers the mass transfer of components in all subdomains of the contactor module. Also, the model considers convectional mass transfer in shell and tube subdomains with the chemical reaction as well as Grazing and Brownian motion of nanoparticles effects. The predicted outputs of the developed model and simulations showed that the dispersion of CNT nanoparticles to MDEA-based solvent improves CO2 capture percentage compared to the pure solvent. In addition, the efficiency of CO2 capture for MDEA-based nanofluid was increased with rising MDEA content, liquid flow rate and membrane porosity. On the other hand, the enhancement of gas velocity and the membrane tortuosity led to reduced CO2 capture efficiency in the module. Moreover, it was revealed that the CNT nanoparticles effect on CO2 removal is higher in the presence of lower MDEA concentration (5%) in the solvent. The model was validated by comparing with the experimental data, and great agreement was obtained.

An insight into the electro-chemical properties of halogen (F, Cl and Br) doped BP and BN nanocages as anodes in metal-ion batteries.

Here, electro-chemical properties of BN and BP nanocages as anodes in metal-ion batteries are examined. The effect of halogens adoption of BN and BP-NCs on electro-chemical properties of M-IBs are investigated. Results showed that the BP nanocages as anode electrode in M-IBs has higher efficiency than BN nanocages and the K-IB has higher cell voltage than N-IBs. Results indicated that the halogens adoption of BN and BP-NCs are improved the cell voltage of M-IBs. Results proved that the F-doped M-IBs have higher cell voltage than M-IBs. Finally, F-B17P18 as anodes in K-IB is proposed as suitable electrodes.

Computational modeling of drug separation from aqueous solutions using octanol organic solution in membranes.

Continuous membrane separation of pharmaceuticals from an aqueous feed was studied theoretically by development of high-performance mechanistic model. The model was developed based on mass and momentum transfer to predict separation and removal of ibuprofen (IP) and its metabolite compound, i.e. 4-isobutylacetophenone (4-IBAP) from aqueous solution. The modeling study was carried out for a membrane contactor considering mass transport of solute from feed to organic solvent (octanol solution). The solute experiences different mass transfer resistances during the removal in membrane system which were all taken into account in the modeling. The model's equations were solved using computational fluid dynamic technique, and the simulations were carried out to understand the effect of process parameters, flow pattern, and membrane properties on the removal of both solutes. The simulation results indicated that IP and 4-IBAP can be effectively removed from aqueous feed by adjusting the process parameters and flow pattern. More removal was obtained when the feed flows in the shell side of membrane system due to improving mass transfer. Also, feed flow rate was indicated to be the most affecting process parameter, and the highest solute removal was obtained at the lowest feed flow rate.

Molecular separation of ibuprofen and 4-isobutylacetophenone using octanol organic solution by porous polymeric membranes.

Molecular separation of pharmaceutical contaminants from water has been recently of great interest to alleviate their detrimental impacts on environment and human well-being. As the novelty, this investigation aims to develop a mechanistic modeling approach and consequently its related CFD-based simulations to evaluate the molecular separation efficiency of ibuprofen (IP) and its metabolite 4-isobutylacetophenone (4-IBAP) from water inside a porous membrane contactor (PMC). For this purpose, octanol has been applied as an organic phase to extract IP and 4-IBAP from the aqueous solution due to high solubility of solutes in octanol. Finite element (FE) technique is used as a promising tool to simultaneously solve continuity and Navier-Stokes equations and their associated boundary conditions in tube, shell and porous membrane compartments of the PMC. The results demonstrated that the application of PMC and liquid-liquid extraction process can be significantly effective due to separating 51 and 54% of inlet IP and 4-IBAP molecules from aqueous solution, respectively. Moreover, the impact of various operational / functional parameters such as packing density, the number of fibrous membrane, the module length, the membrane porosity / tortuosity, and ultimately the aqueous solution flow rate on the molecular separation efficiency of IP and 4-IBAP is studied in more details.

Computational Fluid Dynamic Modeling and Simulation of Hydrocracking of Vacuum Gas Oil in a Fixed-Bed Reactor.

A four-lump computational fluid dynamic (CFD) model was proposed for the investigation of vacuum gas oil hydrocracking in a trickle-bed reactor. The experiment was conducted at 360-390 °C and 146 bar in the reactor at three different flow rates. It was found that the modeling predictions of vacuum gas oil cracking agreed well with the experimental measurements. Furthermore, the developed model analyzed the effects of the feed flow rate in the reactors on the concentration distribution and product yield. The maximum yields of the products including distillate (31%), naphtha (14%), and gas (3%) were obtained at the lowest feed flow rate. However, the feed flow rate enhancement from 0.1568 to 0.2059 kg·h-1 led to the increasing feed concentration and reducing the product concentration at the outlet of the reactor. The latter phenomenon was happened due to the decreasing feed residence time with the increasing mass flow rate.

Modelling tyramine extraction from wastewater using a non-dispersive solvent extraction process.

Wastewater effluent from alkaloid processing plants has the potential adverse environmental influences. Mathematical modelling and simulations were carried out using computational fluid dynamics of mass and momentum transfer in a hollow fibre membrane extractor. Conservation equations were derived for tyramine extraction in the membrane extractor and solved based on the finite element method. Model findings based on the computational fluid dynamics validated well with the experimental data. The results showed that increase in organic-phase flow rate, as well as the fibre length and its porosity, has a positive impact on the performance of the extractor, whereas the enhancement of aqueous-phase flow rate led to the reduction of tyramine extraction.

Theoretical investigations on the effect of absorbent type on carbon dioxide capture in hollow-fiber membrane contactors.

Chemical absorption of carbon dioxide from flue or natural gas in hollow-fiber membrane contactors (HFMCs) has been one of the most beneficial techniques to alleviate its emission into the environment. A theoretical research study was done to investigate the change in membrane specifications and operating conditions on CO2 absorption using different alkanolamine solvents. The mathematical model was developed for a parallel counter-current fluid flow through a HFMC. The developed model's equations were solved based on finite element method. The simulations revealed that the increase in membrane porosity, length and the number of fibers has a positive impact on CO2 removal, while the gas flow rate and tortuosity enhancement resulted in the reduction of CO2 absorption. Furthermore, it was found that 4-diethylamino-2-butanol (DEAB) with approximately 100% CO2 absorption is suggested as the best solvent in this system, but ethyl-ethanolamine (EEA) with only 46% CO2 absorption had the lowest capacity for CO2 absorption (DEAB>MEA>EDA>MDEA>TEA>EEA). It is worth pointing out that the CO2 absorption can be improved using EEA solvent via change in membrane specifications such as increase in membrane porosity, length and the number of fibres.

Mn-Doped black phosphorene for ultrasensitive hydrogen sulfide detection: periodic DFT calculations.

This paper addresses the comparative detection capabilities of pristine (BP) and Mn-doped (MP1) black phosphorene sensors toward the noxious H2S molecule within a periodic density functional framework. The most stable configuration of the H2S molecule on MP1 preferred the placement of an S-H bond on top of the Mn dopant, while the H-S-H plane was slightly tilted with respect to the surface. The formation of the Mn-modified phosphorene sensor was found to be highly favorable (-3.79 eV), which also enhanced the stabilization of the H2S molecule (-0.85 eV at HSE06/TZVP). The electronic band structures revealed a direct-to-indirect transition and the observation of an n-type semiconductor through Mn doping. The results indicated that the pristine phosphorene could be converted into an ultrasensitive reusable H2S nanosensor in terms of both electric conductance (3747) and work function (11 times more sensitive) through Mn doping. The new sensor was also highly selective, with a sensitivity ratio of at least 52.6 with respect to the air components. The recovery time of the Mn-doped material (2.7 s at ambient temperature) was more promising than that of BP from a practical point of view. More discussion of the material is presented with the electronic properties, frontier molecular orbitals, and density of states at rest and under operating conditions.