Machine learning-powered estimation of malachite green photocatalytic degradation with NML-BiFeO3 composites

Abstract This study explores the potential of photocatalytic degradation using novel NML-BiFeO3 (noble metal-incorporated bismuth ferrite) compounds for eliminating malachite green (MG) dye from wastewater. The effectiveness of various Gaussian process regression (GPR) models in predicting MG degradation is investigated. Four GPR models (Matern, Exponential, Squared Exponential, and Rational Quadratic) were employed to analyze a dataset of 1200 observations encompassing various experimental conditions. The models have considered ten input variables, including catalyst properties, solution characteristics, and operational parameters. The Exponential kernel-based GPR model achieved the best performance, with a near-perfect R2 value of 1.0, indicating exceptional accuracy in predicting MG degradation. Sensitivity analysis revealed process time as the most critical factor influencing MG degradation, followed by pore volume, catalyst loading, light intensity, catalyst type, pH, anion type, surface area, and humic acid concentration. This highlights the complex interplay between these factors in the degradation process. The reliability of the models was confirmed by outlier detection using William’s plot, demonstrating a minimal number of outliers (66–71 data points depending on the model). This indicates the robustness of the data utilized for model development. This study suggests that NML-BiFeO3 composites hold promise for wastewater treatment and that GPR models, particularly Matern-GPR, offer a powerful tool for predicting MG degradation. Identifying fundamental catalyst properties can expedite the application of NML-BiFeO3, leading to optimized wastewater treatment processes. Overall, this study provides valuable insights into using NML-BiFeO3 compounds and machine learning for efficient MG removal from wastewater

Recent Advances in Synthesis and Applications of Mixed Matrix Membranes

Researchers are currently considering membranes separation processes due to their eco-friendly, process simplicity and high efficiency. Selecting a suitable and efficient operation is the primary concern of researchers in the field of separation industries. In recent decades, polymeric and inorganic membranes in the separation industry have made significant progress. The polymeric and inorganic membranes have been challenged due to their competitiveness in permeability and selectivity factors. A combination of nanoparticle fillers within the polymer matrix is an effective method to increase polymeric and inorganic membranes' efficiency in separation processes. Mixed matrix membranes (MMMs) have been considered by the separation industry due to high mechanical and physicochemical, and transfer properties.  Moreover, gas separation, oil treatment, heavy metal ions removal, water treatment and oil-water separation are common MMMs applications. Selecting suitable polymer blends and fillers is the key to the MMMs construction. The combination of rubbery and glassy polymers with close solubility parameters increases the MMMs performance. The filler type and synthesis methods also affect the morphological and transfer properties of MMMs significantly. Zeolites, graphene oxide (GO), nanosilica, carbon nanotubes (CNTs), zeolite imidazole frameworks (ZIFs) and metal-organic frameworks (MOFs) are used in the MMMs synthesis as fillers. Finally, solution mixing, polymerization in situ and sol-gel are the primary synthesising MMMs methods

Mechanisms and factors affecting the removal of minocycline from aqueous solutions using graphene-modified resorcinol formaldehyde aerogels

Abstract In recent years, concerns about the presence of pharmaceutical compounds in wastewater have increased. Various types of residues of tetracycline family antibiotic compounds, which are widely used, are found in environmental waters in relatively low and persistent concentrations, adversely affecting human health and the environment. In this study, a resorcinol formaldehyde (RF) aerogel was prepared using the sol–gel method at resorcinol/catalyst ratio of 400 and resorcinol/water ratio of 2 and drying at ambient pressure for removing antibiotics like minocycline. Next, RF aerogel was modified with graphene and to increase the specific surface area and porosity of the modified sample and to form the graphene plates without compromising the interconnected porous three-dimensional structure of the aerogel. Also, the pores were designed according to the size of the minocycline particles on the meso- and macro-scale, which bestowed the modified sample the ability to remove a significant amount of the minocycline antibiotic from the aqueous solution. The removal percentage of the antibiotic obtained by UV–vis spectroscopy. Ultimately, the performance of prepared aerogels was investigated under various conditions, including adsorbent doses (4–10 mg), solution pHs (2–12), contact times of the adsorbent with the adsorbate (3–24 h), and initial concentration of antibiotic (40–100 mg/l). The results from the BET test demonstrated that the surface area of the resorcinol formaldehyde aerogel sample, which included 1 wt% graphene (RF-G1), exhibited an augmentation in comparison to the surface area of the pure aerogel. Additionally, it was noted that the removal percentage of minocycline antibiotic for both the unmodified and altered samples was 71.6% and 92.1% at the optimal pH values of 4 and 6, respectively. The adsorption capacity of pure and modified aerogel for the minocycline antibiotic was 358 and 460.5 mg/g, respectively. The adsorption data for the modified aerogel was studied by the pseudo-second-order model and the results obtained from the samples for antibiotic adsorption with this model revealed a favorable fit, which indicated that the chemical adsorption in the rapid adsorption of the antibiotic by the modified aerogel had occurred

Molecular dynamics simulation of Pt@Au nanoalloy in various solvents: Investigation of solvation, aggregation, and possible coalescence

In this study, a pair of core-shell Pt@Au nanoalloy particles with 309 atoms was simulated in various solvents, including water, benzene, ethanol, water + benzene, and 1-butyl-1,1,1-trimethylammonium methanesulfonate [N1114][C1SO3] ionic liquid (IL) at 300 K and 1 atm. We investigated the aggregation and possible coalescence of Au–Pt nanoalloys based on various thermodynamic, dynamic, and structural simulation results. The findings from our study demonstrated that the tendency for aggregation of nanoalloys is greater in water and benzene + water systems than in other solvents. This tendency is weaker in the solvents such as IL, ethanol, and benzene (weakest in benzene). Our results also showed that there is a very small change in the structure of the nanoalloys in the different solvents even after 100 ns of simulation time. Furthermore, coalescence does not occur between the two (Pt@Au)309 nanoalloys. Our results also indicated that the nanoalloys have lower solvation energy in water than in the other solvents. It is also found that IL has a higher solvation energy compared to other solvents. The dynamic results indicated that the (Pt@Au)309 nanoalloys have higher self-diffusion coefficients in benzene and lower diffusion values in IL. Furthermore, we examined the effects of nanocluster shape and core by simulating truncated octahedral (Au)374 and pure icosahedral (Au)309 nanoclusters in water. The results showed that despite the (Pt@Au)309 nanoalloy, the two pure icosahedral (Au)309 nanoclusters approached each other, and coalescence occurred

Methylene diisocyanate - aided tailoring of nanotitania for dispersion engineering through polyurethane mixed matrix membranes: Experimental investigations

The present focus of environmental science is centred on addressing the significant and controversial challenge of separating acid gases. As a result, scientists are actively engaged in developing high-performance membranes that can effectively transport gases. An important factor in achieving superior gas separation efficiency is the ability to control the rate of chemical component penetration through the membrane. This has led to an increasing interest in mixed matrix membranes (MMMs) that contain inorganic nanoparticles homogeneously dispersed within the polymer matrix, which are becoming a popular alternative to traditional polymeric membranes. In this work, the morphological properties of polyurethane (PU) membrane treated with titanium dioxide (TiO2), which is functionalized with methylene diisocyanate (MDI), were studied, and its gas transport properties, like selectivity and permeability, were evaluated. FTIR, XRD, TG, DTG, and SEM analyses were performed for neat and MMMs to study their morphological properties in phase I of the research. Our results showed that MDI modification improved the dispersion of TiO2 in the PU matrix, resulting in a more uniform and compact membrane structure. Moreover, gas permeability results showed that incorporating up to 1 wt% of unfunctionalized and functionalized TiO2 into the PU matrix enhanced the CO2/N2 selectivity by 71.69% and 78.42%, respectively. Overall, this study demonstrated the potential of MDI-aided tailoring of TiO2 for dispersion engineering in PU MMMs, which can lead to improved gas separation performance. The findings have implications for developing advanced materials for gas separation applications, particularly in industrial processes such as natural gas purification and carbon capture

Overview of COVID-19 Disease: Virology, Epidemiology, Prevention Diagnosis, Treatment, and Vaccines

Coronaviruses belong to the “Coronaviridae family”, which causes various diseases, from the common cold to SARS and MERS. The coronavirus is naturally prevalent in mammals and birds. So far, six human-transmitted coronaviruses have been discovered. Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) was first reported in December 2019 in Wuhan, China. Common symptoms include fever, dry cough, and fatigue, but in acute cases, the disease can lead to severe shortness of breath, hypoxia, and death. According to the World Health Organization (WHO), the three main transmission routes, such as droplet and contact routes, airborne transmission and fecal and oral for COVID-19, have been identified. So far, no definitive curative treatment has been discovered for COVID-19, and the available treatments are only to reduce the complications of the disease. According to the World Health Organization, preventive measures at the public health level such as quarantine of the infected person, identification and monitoring of contacts, disinfection of the environment, and personal protective equipment can significantly prevent the outbreak COVID-19. Currently, based on the urgent needs of the community to control this pandemic, the BNT162b2 (Pfizer), mRNA-1273 (Moderna), CoronaVac (Sinovac), Sputnik V (Gamaleya Research Institute, Acellena Contract Drug Research, and Development), BBIBP-CorV (Sinofarm), and AZD1222 (The University of Oxford; AstraZeneca) vaccines have received emergency vaccination licenses from health organizations in vaccine-producing countries. Vasso Apostolopoulos, Majid Hassanzadeganroudsar