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Scientific Reports Jul 2024This work introduces and discusses the impacts of the water bridge on gas adsorption and diffusion behaviors in a shale gas-bearing formation. The density distribution...
This work introduces and discusses the impacts of the water bridge on gas adsorption and diffusion behaviors in a shale gas-bearing formation. The density distribution of the water bridge has been analyzed in micropores and meso-slit by molecular dynamics. Na and Cl have been introduced into the system to mimic a practical encroachment environment and compared with pure water to probe the deviation in water bridge distribution. Additionally, practical subsurface scenarios, including pressure and temperature, are examined to reveal the effects on gas adsorption and diffusion properties, determining the shale gas transportation in realistic shale formation. The outcomes suggest carbon dioxide (CO) usually has higher adsorption than methane (CH) with a water bridge. Increasing temperature hinders gas adsorption, density distribution decreases in all directions. Increasing pressure facilitates gas adsorption, particularly as a bulk phase in the meso-slit, whereas it restricts gas diffusion by enhancing the interaction strength between gas and shale. Furthermore, ions make the water bridge distributes more unity and shifts to the slit center, impeding gas adsorption onto shale while encouraging gas diffusion. This study provides updated guidelines for gas adsorption and transportation characteristics and supports the fundamental understanding of industrial shale gas exploration and transportation.
PubMed: 38951644
DOI: 10.1038/s41598-024-66055-4 -
ACS Nano Jul 2024Global warming is a crisis that humanity must face together. With greenhouse gases (GHGs) as the main factor causing global warming, the adoption of relevant processes... (Review)
Review
Global warming is a crisis that humanity must face together. With greenhouse gases (GHGs) as the main factor causing global warming, the adoption of relevant processes to eliminate them is essential. With the advantages of high specific surface area, large pore volume, and tunable synthesis, metal-organic frameworks (MOFs) have attracted much attention in GHG storage, adsorption, separation, and catalysis. However, as the pool of MOFs expands rapidly with new syntheses and discoveries, finding a suitable MOF for a particular application is highly challenging. In this regard, high-throughput computational screening is considered the most effective research method for screening a large number of materials to discover high-performance target MOFs. Typically, high-throughput computational screening generates voluminous and multidimensional data, which is well suited for machine learning (ML) training to improve the screening efficiency and explore the relationships between the multidimensional data in depth. This Review summarizes the general process and common methods for using ML to screen MOFs in the field of GHG removal. It also addresses the challenges faced by ML in exploring the MOF space and potential directions for the future development of ML for MOF screening. This aims to enhance the understanding of the integration of ML and MOFs in various fields and broaden the application and development ideas of MOFs.
PubMed: 38951518
DOI: 10.1021/acsnano.4c04174 -
Mikrochimica Acta Jun 2024A signal amplification electrochemical biosensor chip was developed to integrate loop-mediated isothermal amplification (LAMP) based on in situ nucleic acid...
A signal amplification electrochemical biosensor chip was developed to integrate loop-mediated isothermal amplification (LAMP) based on in situ nucleic acid amplification and methyl blue (MB) serving as the hybridization redox indicator for sensitive and selective foodborne pathogen detection without a washing step. The electrochemical biosensor chip was designed by a screen-printed carbon electrode modified with gold nanoparticles (Au NPs) and covered with polydimethylsiloxane membrane to form a microcell. The primers of the target were immobilized on the Au NPs by covalent attachment for in situ amplification. The electroactive MB was used as the electrochemical signal reporter and embedded into the double-stranded DNA (dsDNA) amplicons generated by LAMP. Differential pulse voltammetry was introduced to survey the dsDNA hybridization with MB, which differentiates the specifically electrode-unbound and -bound labels without a washing step. Pyrene as the back-filling agent can further improve response signaling by reducing non-specific adsorption. This method is operationally simple, specific, and effective. The biosensor showed a detection linear range of 10-10 CFU mL with the limit of detection of 17.7 CFU mL within 40 min. This method showed promise for on-site testing of foodborne pathogens and could be integrated into an all-in-one device.
Topics: Nucleic Acid Amplification Techniques; Electrochemical Techniques; Biosensing Techniques; Gold; Metal Nanoparticles; Food Microbiology; Limit of Detection; Electrodes; DNA, Bacterial; Nucleic Acid Hybridization
PubMed: 38951263
DOI: 10.1007/s00604-024-06500-3 -
Scientific Reports Jul 2024Plant growth and high yields are secured by intensive use of nitrogen (N) fertilizer, which, however, pollutes the environment, especially when N is in the form of...
Plant growth and high yields are secured by intensive use of nitrogen (N) fertilizer, which, however, pollutes the environment, especially when N is in the form of nitrate. Ammonium is oxidized to nitrate by nitrifiers, but roots can release biological nitrification inhibitors (BNIs). Under what conditions does root-exudation of BNIs facilitate nitrogen N uptake and reduce pollution by N loss to the environment? We modeled the spatial-temporal dynamics of nitrifiers, ammonium, nitrate, and BNIs around a root and simulated root N uptake and net rhizosphere N loss over the plant's life cycle. We determined the sensitivity of N uptake and loss to variations in the parameter values, testing a broad range of soil-plant-microbial conditions, including concentrations, diffusion, sorption, nitrification, population growth, and uptake kinetics. An increase in BNI exudation reduces net N loss and, under most conditions, increases plant N uptake. BNIs decrease uptake in the case of (1) low ammonium concentrations, (2) high ammonium adsorption to the soil, (3) rapid nitrate- or slow ammonium uptake by the plant, and (4) a slowly growing or (5) fast-declining nitrifier population. Bactericidal inhibitors facilitate uptake more than bacteriostatic ones. Some nitrification, however, is necessary to maximize uptake by both ammonium and nitrate transporter systems. An increase in BNI exudation should be co-selected with improved ammonium uptake. BNIs can reduce N uptake, which may explain why not all species exude BNIs but have a generally positive effect on the environment by increasing rhizosphere N retention.
Topics: Nitrification; Nitrogen; Plant Roots; Soil Microbiology; Nitrates; Plants; Ammonium Compounds; Soil; Rhizosphere; Fertilizers
PubMed: 38951138
DOI: 10.1038/s41598-024-65247-2 -
Inorganic Chemistry Jul 2024The chemical fixation of CO into epoxides for the synthesis of cyclic carbonates is an appealing solution to both reduce global CO emission and produce fine chemicals,...
The chemical fixation of CO into epoxides for the synthesis of cyclic carbonates is an appealing solution to both reduce global CO emission and produce fine chemicals, but it is still a prime challenge to develop a low-cost, earth-abundant, yet efficient solid catalyst. Herein, FeO/NiFeO heterostructures are facilely constructed for the highly efficient cycloaddition of CO with styrene oxide (SO) to produce styrene carbonate (SC). Both experimental findings and density functional theory (DFT) calculations substantiate the prominent electron transfer and charge redistribution within the heterointerfaces between the biphasic components, which induce a unique interfacial microenvironment that can facilitate the adsorption and activation of SO. This endows the biphasic catalyst with a substantially higher reactivity than the individual components. This study sheds new insights into the establishment of heterostructured catalysts consisting of transitional metal oxides for the high-efficiency production of SC from the cycloaddition of CO with SO.
PubMed: 38951131
DOI: 10.1021/acs.inorgchem.4c01696 -
Langmuir : the ACS Journal of Surfaces... Jul 2024A critical constraint impeding the utilization of Mn-based oxide catalysts in NH selective catalytic reduction (NH-SCR) is their inadequate resistance to water and...
A critical constraint impeding the utilization of Mn-based oxide catalysts in NH selective catalytic reduction (NH-SCR) is their inadequate resistance to water and sulfur. This vulnerability primarily arises from the propensity of SO to bind to the acidic site in manganese oxide, resulting in the formation of metal sulfate and leading to the irreversible deactivation of the catalyst. Therefore, gaining a comprehensive understanding of the detrimental impact of SO on the acidic sites and elucidating the underlying mechanism of this toxicity are of paramount importance for the effective application of Mn-based catalysts in NH-SCR. Herein, we strategically modulate the acidity of the manganese oxide catalyst surface through the incorporation of Ce and Nb. Comprehensive analyses, including thermogravimetry, NH temperature-programmed desorption, diffused reflectance infrared Fourier transform spectroscopy, and density functional theory calculations, reveal that SO exhibits a propensity for adsorption at strongly acidic sites. This mechanistic understanding underscores the pivotal role of surface acidity in governing the sulfur resistance of manganese oxide.
PubMed: 38951117
DOI: 10.1021/acs.langmuir.4c01289 -
ChemPlusChem Jul 2024The adsorption characteristics of novel activated biocarbons prepared from horsetail herb by physical activation (using carbon dioxide) and chemical one (using...
The adsorption characteristics of novel activated biocarbons prepared from horsetail herb by physical activation (using carbon dioxide) and chemical one (using phosphoric(V) acid) in the process of simultaneous proteins immobilization in multicomponent solutions were examined. The carbon materials were characterized in terms of their porous structure, acidic-basic properties, and surface morphology. The binding mechanisms of such proteins as bovine serum albumin (BSA) and lysozyme (LSZ), differing in internal stability, were determined alone and in their blends. This was done based on the comprehensive analysis of the results of adsorption/desorption, surface, electrokinetic and stability measurements. These experiments were carried out over a wide pH range of 3-11. They included the following issues: (1) determination of the protein adsorbed/desorbed amounts on/from a surface of activated biocarbons; (2) study of the kinetics of these processes; (3) examination of the macromolecules impact on the surface charge density and zeta potential of the carbon materials; and (4) determination of the suspension stability and size of aggregates formed in the examined systems. The analysis of the obtained results indicated the differences in the binding mechanism of both proteins that is of key importance for their simultaneous immobilization on activated biocarbons surface in the soil environment.
PubMed: 38951113
DOI: 10.1002/cplu.202400177 -
Environmental Pollution (Barking, Essex... Jun 2024Microplastics (MPs) and pharmaceuticals and personal care products (PPCPs) are ubiquitous in aquatic environments. Algae play an important role in aquatic environments.... (Review)
Review
Microplastics (MPs) and pharmaceuticals and personal care products (PPCPs) are ubiquitous in aquatic environments. Algae play an important role in aquatic environments. Thus, it is important to study the response of algae to combined exposure of MPs and PPCPs. Here, we review the effects of MPs and PPCPs on algae. First, the individual effects of MPs and PPCPs on algae were summarized. Second, the combined effects of MPs and PPCPs on algae were systematically analyzed. (1) Antagonism: ① when the MPs are too large to enter the algal cells, the adsorption of PPCPs onto MPs results in decreased the contact of MPs and PPCPs with algae; ② PPCPs and MPs have opposing actions on the same biological target; ③ MPs increase the activity of metabolic enzymes in algae, thus promoting the PPCP degradation. (2) Synergy: ① when the MPs are small enough to enter algal cells, the adsorption of PPCPs on MPs promotes the entry of PPCPs; ② when MPs are negatively charged, the adsorption of positively charged PPCPs by MPs decreases the electrostatic repulsion, increasing the interaction between algae and MPs; ③ complementary modes of action between MPs and PPCPs show combined effects on the same biological target. Third, the relative importance of the factors that impact the combined effects are evaluated using the random forest model decreased in the following order: PPCP types > algal species > MP size > MP concentration > MP types > exposure time. Finally, future directions for the combined effects of MPs and PPCPs are proposed, which will facilitate a better understanding of the environmental fate and risks of both MPs and PPCPs.
PubMed: 38950849
DOI: 10.1016/j.envpol.2024.124478 -
International Journal of Biological... Jun 2024This study presents a novel hybrid mesoporous material for degrading drug pollutants in water. The hybrid materials, derived from UiO-66 metal-organic framework and...
Collaborative adsorption and photocatalytic degradation of high concentration pharmaceutical pollutants in water using a novel dendritic fibrous nano-silica modified with chitosan and UiO-66.
This study presents a novel hybrid mesoporous material for degrading drug pollutants in water. The hybrid materials, derived from UiO-66 metal-organic framework and chitosan, coated on nano-silica, showed excellent drug adsorption through hydrogen-bonding interactions and efficient photodegradation of antibiotics. The hybrid material's enhanced conductivity and reduced band gap significantly improved pollution reduction by minimising electron-hole recombination. This allows for more efficient charge transport and better light absorption, boosting the material's ability to break down pollutants. Structural and morphological analyses were conducted using various techniques, including scanning electron microscopy, X-ray diffraction, Fourier transform infrared spectroscopy, transmission electron microscopy, Brunauer-Emmett-Teller analysis, X-ray photoelectron spectroscopy, and thermogravimetric analysis. Optimising the adsorption-photodegradation process involved investigating pH, catalyst dose, and radiation time. Non-linear optimisation revealed an efficiency exceeding 85 % for 400 mg/L tetracycline and doxycycline, the model antibiotics. The optimal parameters for maximal elimination were determined as pH = 4.3, hybrid mesosphere dose = 4.0 mg/mL, and radiation time = 10 min. Kinetic studies favored pseudo-second-order diffusion models over pseudo-first-order models. The hybrid mesosphere showed sustained efficiency after three cycles and performed well in real aqueous samples, removing over 80 % of each antibiotic. This study demonstrates the potential of the hybrid mesoporous material for removing pharmaceutical pollutants in water systems.
PubMed: 38950805
DOI: 10.1016/j.ijbiomac.2024.133534 -
International Journal of Biological... Jun 2024Removing heavy metals from aqueous solutions has drawn more and more attentions these years because of their serious global health challenge to human society. To develop...
Removing heavy metals from aqueous solutions has drawn more and more attentions these years because of their serious global health challenge to human society. To develop an adsorbent with green, stable and high-efficiency for adsorption of heavy metals, pectin β-cyclodextrin composite was successfully prepared and used for Zn and Cu adsorption for the first time. Various variables that influence the adsorption performance were explored, and the optimal adsorption conditions were determined. According to the pseudo-second-order kinetic model, the adsorption process of Zn and Cu by the adsorbent was mainly chemical adsorption. The adsorbent adsorption process was an exothermic and non-spontaneous process. According to the Langmuir isotherm model, the maximum adsorption capacity was 12.51 ± 0.33 and 24.98 ± 0.23 mg/g for Zn and Cu, respectively. The FTIR, EDX and XPS results revealed that the main mechanisms of removing pollutants by adsorbent were ion exchange and coordination. In addition, electrostatic attraction and chelation were present in the adsorption process. After five adsorption desorption cycles, the pectin β-cyclodextrin composite adsorbent still exhibited adsorption and regeneration capabilities. This study provides a low-cost, effective and simple method for preparation of modified pectin, which has excellent application potential in the removal of heavy metal ions from wastewater.
PubMed: 38950803
DOI: 10.1016/j.ijbiomac.2024.133563