Higher Energy Values Research Articles

ПЕРСПЕКТИВЫ РАЗВЕДЕНИЯ МУХИ ЧЕРНАЯ ЛЬВИНКА ДЛЯ РЕШЕНИЯ ПРОБЛЕМ БЕЛКОВОГО ПИТАНИЯ В ОРГАНИЧЕСКОМ СЕЛЬСКОМ ХОЗЯЙСТВЕ

The objective of the study is to determine the nutritional value of the black soldier fly at all stages of its development cycle, as well as to predict the efficiency of feeding fly processing products to egg-producing quails by calculating rations with the inclusion of the most nutritionally valuable raw materials. Objectives: study of the nutritional value of the experimental material; development of the experiment scheme; calculation of rations according to the experimental scheme using the KormOptima software. The studies were conducted in the scientific laboratory Feed and Metabolism of the Stavropol State Agrarian University. At the first stage, analyzes were carried out to determine the nutritional value of the fly at different stages of its development from larva to dead bodies. Quality indicators were determined in accordance with approved methods. When drawing up the experiment scheme for groups of egg-producing quails, 1 and 5 % of larvae and 1 and 5 % of prepupa were added to the main ration, thereby forming 5 groups of quails, including a control group. The rations of the control and experimental groups of quails aged 55 days were calculated in accordance with the standard of GOST 28460-2014. Egg-producing quails were selected using the method of pairs of analogues with 35 heads per group. The obtained protein product turned out to be highly nutritious: crude protein – 40–45 %, crude fat – up to 42 %, this provides high energy value, which is beneficial for balancing poultry rations. The amino acid composition of the black soldier fly larvae corresponds to the amino acid profile of animal feed, especially in terms of the high content of limiting amino acids. Based on the obtained nutritional value of the experimental samples, rations for egg-producing quails were calculated. When introducing 1 and 5 % of larvae into the diet, the cost decreased by 0.58 and 3.95 %, respectively, compared to the control. When introducing prepupa into the diet at 1 and 5 %, the price decreased by 0.75 and 3.77 %, respectively.

Sustainability of regional Antarctic ice sheets under late Eocene seasonal atmospheric conditions

Abstract. The Eocene–Oligocene transition (EOT) is marked by a sudden δ18O excursion occurring in two distinct phases approximately 500 kyr apart. These phases signal a shift from the warm middle to late Eocene greenhouse climate to cooler conditions, with global surface air temperatures decreasing by 3–5 °C and the emergence of the first continent-wide Antarctic ice sheet (AIS). While ice sheet modelling suggests that ice sheet growth can be triggered by declining pCO2, it remains unclear how this transition was initiated, particularly the first growth phase that appears to be related to oceanic and atmospheric cooling rather than ice sheet growth. Recent climate model simulations of the late Eocene show improved accuracy but depict climatic conditions that are not conducive to the survival of incipient ice sheets throughout the summer season. This study therefore examines whether it is plausible to develop ice sheets of sufficient scale to trigger the feedback mechanisms required to disrupt the atmospheric regime above the Antarctic continent during warm and moist late Eocene summers and establish more favourable conditions for ice expansion. We aim to assess the sustainability of an incipient AIS under varying radiative, orbital and cryospheric forcing. To do so, we evaluate Community Earth System Model 1.0.5 simulations, using a 38 Ma geographical and topographical reconstruction, considering different radiative and orbital forcings. The climatic conditions prevailing during (and leading up to) the EOT can be characterised as extremely seasonal and monsoon-like, featuring a short yet intense summer period and contrasting cold winters. A narrow convergence zone with moist convection around the region with high sub-cloud equivalent potential temperature exhibits a ring-like structure, advecting moist surface air from the Southern Ocean in both summer and winter. This advection leads to high values of moist static energy and subsequent precipitation in coastal regions. Paradoxically, this atmospheric regime – particularly its coastal precipitation in winter – appears to be necessary for the sustenance of the moderately sized regional ice sheets we imposed on the continent, contrary to our assumption that these ice sheets would disrupt the atmospheric regime. This underscores a hysteresis effect for regional ice sheets on the Antarctic continent, suggesting the potential for a significant volume of ice on the continent without imminent full glaciation prior to the EOT.

Adsorption properties and mechanisms of Cd by co-pyrolysis composite material derived from peanut biochar and tailing waste.

Cadmium (Cd) contamination in aquatic systems is a widespread environmental issue. In this study, a solid waste iron tailings and biochar hybrid (Fe-TWBC) was successfully synthesized derived from co-pyrolysis of peanut shell and tailing waste (Fe-TW). Characterization analyses showed that the metal oxides from solid waste iron tailings successfully loaded onto the biochar surface, with more functional groups in Fe-TWBC. The Fe-TWBC had a maximum capacity of 95.06mg·g-1 on Cd2+ adsorption, which was 1.40 times to pristine BC (70.46mg·g-1) and 2.53 times to Fe-TW (37.51mg·g-1). The adsorption behavior followed the pseudo-second-order kinetics and Freundlich models. DFT calculations revealed that the O-top of Fe-O group was the most chemically reactive site for Cd2+ adsorption with the high adsorption energy values of - 4.05eV, short O-Cd bond lengths (2.133Å), low electrostatic potentials in small blue regions near the O atom of Fe-O group, low energy gap (0.22 eV) and large electrophilic Fukui index (f- = 0.18). Overall, these findings suggest that Fe-TWBC is effective in removing Cd2+ from aqueous solution and promotes the utilization of biowaste and solid waste iron tailing waste for cleaner production.

A Novel Study on the Chemical Profiling of Okoubaka Aubrevillei Edible Seed Oil Using GC-MS Analysis and Evaluation of its Corrosion Inhibition Properties on Mild Steel Using Molecular Dynamic (MD) Studies

Tropical African parasitic tree species known as Okoubaka aubrevillei has both culinary and medical purposes. The oil in the seeds of this tree is abundant yet little is understood. Gas chromatographymass spectrometry (GC- MS) was used in this work to examine the chemical makeup and physical characteristics of Okoubaka aubrevillei seed oil and molecular dynamic (MD) simulations were used to assess the capacity of the oil to inhibit corrosion on mild steel. It was discovered that the oil contains additional components like sterols and phenolic compounds in addition to being high in unsaturated fatty acids, particularly linoleic acid (39.67 %). These substances function as antioxidants and may have positive impacts on human health. With a high adsorption energy value of -353.55 Kcal/ mol, it was also discovered that the oil could firmly adsorb on mild steel surfaces and offer a degree of protection against corrosion. The energy of the lowest unoccupied molecular orbital (ELUMO), the energy of the highest occupied molecular orbital (EHOMO), the energy gap (ΔE) between LUMO and HOMO, and the Mulliken charges on the backbone atoms were all determined through optimization with HOMO and LUMO energy values of -5.377 and -0.824 eV, respectively. The findings of this study point to Okoubaka aubrevillei seed oil as a possible edible oil source with great potential for mild steel corrosion inhibition and potential for use in a variety of applications.

Effect of thermal-kinetic conditions of austenite transformation on the structural-phase state of low-carbon steel sheets

The structure and mechanical properties of rolled sheets with a thickness of 40 mm made of lowcarbon low-alloyed steel after thermomechanical treatment of different modes are investigated. The structural factors that affect obtaining high mechanical properties are established. It is shown that a complex treatment including quenching from the rolling temperature and high-temperature tempering with a subsequent additional cycle of quenching and tempering leads to formation of rolled sheet uniform over the cross section with a fragmented bainite structure with disperse niobium carbides and carbides of cementite type. Such structure provides a yield strength of no less than 630 MPa in combination with high values of the impact energy at negative temperatures and a level of plasticity of δ ≈ 20%.

Unraveling the Bonding and Aromaticity of Pentazole, Pentaphosphole, and Cyclopentadiene Anions: A Comprehensive Study.

This study investigates π-delocalization, π-bonding situations, and aromaticity of the pentazolate anion ([cyclo-N5-], (a)), which was detected by Christe et al. in 2002. To gain a broader perspective, we investigated the iso-π-electronic species [cyclo-P5-] (b) and [cyclo-(CH)5-] (c). VB analyses reveal that the three studied molecules display significant resonance stabilization, as indicated by their high resonance energy values. A comprehensive analysis of aromaticity was conducted using electronic and magnetic aromaticity indices, revealing that all three anions exhibit strong π-aromaticity and relatively weak σ-aromaticity.

Green corrosion inhibitors for nickel in acidic media utilizing novel imine ligand and its Zn (II) metal chelate supported by DFT calculation

L and ZnL complex act as corrosion inhibitors were synthesized and their structural elucidation were characterized via various spectroscopic and physicochemical tools. Correlation of experimental data with DFT calculation affords that ZnL complex is octahedral. L and ZnL compounds were used as essential components and environmentally benign inhibitors to reduce the rate at which Nickel as metal and its alloys corroded. In the investigative research, 0.5 M H2SO4 was used as the corroding medium. Electrochemical impedance spectroscopy and the Tafel plot were used to analyse the electrochemical performances of L, its complex with Zn, and the inhibitory effect in the acid under test. Processes of Ni corroding in an acidic solution have been examined in relation to additive existence and deficiency. The obtained data demonstrate that while the inhibitory effect increases as the dose of the additives is increased, density of corrosion current Icorr. gradually decreases. It is noted that inhibition efficiency decreases with increasing temperature especially at high temperature (55 °C) in the case of presence of 1 × 10−3 M of L as an additive (η = 70.4 %). Although, in the case of utilizing ZnL complex as an additive, it in noted that inhibition efficiency η% is nearly the same and slightly changed with raising temperature. In the case of existence high dose of ZnL, η% slightly increases with temperature indicating chemisorption process of the additive on Ni surface in the acidic medium. When the additives are present in the solution, both the cathodic and anodic reaction processes are impacted. Furthermore, the presence of the ligand or its complex reduces the amount of NiO that forms on the electrode’s exterior sides. This finding implies that the adsorption mechanism of ZnL additive species follows Langmuir model and that kind of ligand and its complex adsorption on its outside are chemical in nature. These results have also been confirmed by electrochemical impedance spectroscopy. The ligand and its complex were included as additives, which significantly improved nickel’s corrosion resistance, according to the results. Studies on the effects of temperature have been done with different additive doses and Tafel plot method. High activation energy value of (−79.3 kJ. mol−1) was achieved when using 1 × 10−4 M of the L as well as (−82.8kJ. mol−1) in the presence of 1 × 10−3 M of ZnL in 0.5 M H2SO4. The standard enthalpy change ΔH0ads. for Ni in the acidic medium taking many dosages of L and ZnL were −31.16 and –32.72 kJ/mol, respectively. In light of this result, the adsorption process was chemisorption and the adsorption method was exothermic. Positive ΔS0ads values are correlated with an increase in solvent energy and a rise in the water desorption entropy. Employing scanning electron microscopy, the outward side morphology of the corroded samples was examined. Through a scanning electron microscope, the framework and texture of the films of oxide that are generated on Ni after potentiodynamic polarisation at different doses of ZnL additive are apparent.

Screening of Optimal Phytoconstituents through in silico Docking, Toxicity, Pharmacokinetic, and Molecular Dynamics Approach for Fighting against Polycystic Ovarian Syndrome.

Polycystic ovarian syndrome (PCOS) is a hormonal disorder caused by excessive secretion of male sex hormones in females. Herbal remedies for PCOS are lightning up as they bypass the adverse effects and are profoundly safe on prolonged usage. The present study included a selection of 34 herbs pursuing biological effects on the uterus, and their major chemical constituents were subjected to a series of in silico techniques using different software. The proteins contributing majorly to the hormonal functions like Human cytochrome P450 CYP17A1 (3RUK), Progesterone (1E3K), and estrogen receptor (1X7R) were selected for the study. Molecular docking studies were performed using AutoDock 1.5.7. The pharmacokinetic properties were predicted using the SwissADME online tool, while toxicity parameters were assessed with OSIRIS toxicity explorer and pkCSM. Molecular dynamics simulations and free energy calculations were performed using the Schrödinger suite. Constituents with a basic steroidal nucleus demonstrated high binding energy values. An analysis of all the in silico techniques showed that Sarsasapogenin from Asparagus racemosus exhibited strong binding energies of -10.88 kcal/mol, -10.51 kcal/mol, and -9.79 kcal/mol with the selected specific proteins. In molecular dynamics simulations, Sarsasapogenin displayed ideal stability, with RMSD fluctuations below 3 Å and RMSF slightly higher than the corresponding peak of apoprotein. Additionally, it showed a favorable druglikeness profile and non-toxic effects across all screened parameters. From the list of the selected constituents, sarsasapogenin was found to be ideal, and further research on it for targeting PCOS is expected to yield promising results.

Self-Exfoliating Benzotristriazine Macrocyclic Network: A New 2D Material for High-Performance Electrochemical Energy Storage.

Aza-fused aromatic π-conjugated networks are an important class of 2D graphitic analogs, which are generally constructed using aromatic precursors. Herein, the study describes a new synthetic approach and electrochemical properties of a self-exfoliating benzotristriazine 2D network (BTTN) constructed using aliphatic precursors, under relatively mild conditions. The obtained BTTN exhibits a nanodisc-like morphology, the self-exfoliation tendency of which is ascribed to the presence of structurally different macrocycles with high electronic repulsion between the layers. The benzotristriazine repeat units of BTTN is electroactive and holds higher carbon/nitrogen ratio when compared with the conventional graphitic aza-fused π-conjugated networks. The self-exfoliated BTTN nanodiscs show excellent electrochemical energy storage of 485 and 333 F g-1 at 1 A g-1 in three-electrode and two-electrode measurements, respectively. BTTN in a symmetric coin-cell architecture exhibits a high specific energy value of 46Wh kg-1 at a power density of 1kW kg-1 and shows excellent cyclic stability of 96% for 10000 and 90% for 30000 charge-discharge cycles at a higher current density of 5 A g-1, surpassing the device performance of most of the reported all-organic pseudocapacitive 2D networks.

An Experimental Assessment Using Acoustic Emission Sensors to Effectively Detect Surface Deterioration on Steel Plates

Acoustic emission (AE) testing is used for the continuous evaluation of structural integrity and the monitoring of damage evolution in structural components and materials. During operation, the environmental and loading conditions of metal structures can result in corrosion and surface wear damage. The early detection of surface degradation flaws is crucial, as they can serve as local stress concentration points, leading to crack initiation and failure. In this work, the effectiveness of AE in monitoring corrosion and surface wear flaw formation was experimentally evaluated. AE sensors were installed on steel test plates during the artificial induction of corrosion and surface wear in order to detect and record the generated AE signals. Corrosion-related AE signals typically exhibit low amplitude, count, and energy values. The direct detection of active corrosion can be challenging in noisy environments, but it can be carried out under certain conditions using dedicated AE sensor groups. Surface-wear-related AE signals exhibit high amplitude, energy, and count values, with long duration values that are associated with wear and grinding conditions. It was found that AE sensors can be utilised to detect corrosion and surface degradation events. The effectiveness of the AE method in detecting surface degradation in noisy environments can be improved by implementing a filtering methodology. This will limit the recording of noise-related signals that can mask out actual surface degradation AE events.

Cultivation and Characterization of Oyster Mushroom and Its Application as Confectionaries

This study represents the cultivation of oyster mushrooms at room temperature, preparation of mushroom powder and ready-to-eat cookies from the combination of cocoa powder and mushroom powder with long shelf life. Nowadays, people are facing difficulties in meeting their daily nutritional needs through ready-to-eat foods, prompting the exploration of white oyster mushrooms as an ingredient for making cookies, potentially serving as an emergency food product. Mushroom farming is gaining popularity day by day. The mushrooms have lots of potential to be used in the diet for taking advantage of the nutraceutical properties of bioactive compounds due to lower fat and higher protein substance. The drift is absent from the canned item toward new and dried mushroom sales. Oyster mushrooms are popular due to their nutritional, medicinal, and potential commercial value. They can be cultivated using agro-waste raw materials such as rice straw and wheat straw. We prepare mushroom cookies that provide protein, carbohydrates, fat, and crude fiber. A wide selection of shapes and sizes, high digestibility, high energy value, relatively low production costs, convenience, and long shelf life contribute to their popularity.

Biosorbent treatment of fluorene using activated carbon derived from the pyrolysis process of date pit wastes

Activated carbon (AC) derived from Date pits (DP) wastes was used as an eco-friendly and effective biosorbent for the removal of fluorene (FLU) from organic wastes. The maximum capacity of DP was 6.71 mg g−1, compatible with the Freundlich model. FLU adsorption's chemisorption performance on DP was involved in following a superior linear fit for the pseudo-2nd-kinetic model. The maximum adsorption capacity from the pseudo-2nd order kinetic model fitted with the experimental findings and found to be 3.73 g, 2.62, 1.13, 0.955, 0.749, 0.591, and 0.665 mg g−1 at 25, 3, 35, 4, 45, 5 and 55 °C, respectively. The negative value of the spontaneous nature of the adsorption corresponds to the exothermic nature however, + ΔS corresponds to an increase in the degree of freedom for FLU adsorption. The relatively high value of activation energy (Ea) demonstrates that the adsorption of FLU onto DP is classified as chemical adsorption, and found to be 84.8 kJ mol−1. Also, the result of XRD shows that the prepared DP was re-used four times without substantially decreasing performance. In addition, it appears that AC prepared from DP is a promising adsorbent with a low cost for removing many organic pollutants.

The Determination of Woody Biomass Resources and Their Energy Potential from Hazelnut Tree Cultivation

The aim of this study was to estimate the shoot weight of four selected hazelnut cultivars and to see if the morphological characteristics of the cultivar and the age of the shoots affect their quality when used as fuel. This study shows that the cultivar ‘Olga’ generated the highest amounts of woody biomass (6507 t·ha−1), while ‘Olbrzymi z Halle’ generated the lowest (3843 t·ha−1). ‘Olbrzymi z Halle’ had the highest calorific values (HHVs) (18.08 MJ·t·ha−1 for annual shoots and 18.03 MJ·kg−1 for perennial shoots) and ‘Olga’ had the lowest calorific values (16.64 MJ·kg−1 for annual shoots and 16.39 MJ·kg−1 for perennial shoots). The age of the shoots had a minimal effect on the chemical and energy parameters. Emissions were the highest for ‘Olbrzymi z Halle’ (CO: 57.74 MJ·kg−1 for perennial shoots, CO2: 1414.05 MJ·kg−1) and lowest for ‘Olga’ (CO: 50.57 MJ·kg−1, CO2: 1238.46 MJ·kg−1). The cultivar ‘Olbrzymi z Halle’, which generated the least amount of biomass compared to the other cultivars, stands out for its high energy value due to its low moisture and ash contents and its high carbon and hydrogen contents, making it attractive for the purposes of biofuel production and supporting sustainable agriculture. The practical implications of the research findings include the selection of suitable varieties for biofuel production, the management of biomass moisture content, and the optimisation of combustion techniques to reduce emissions. The potential for using hazelnut shoots as a biofuel highlights the importance of sustainable agriculture and renewable energy production. The results provide valuable information that can support decisions regarding the cultivation and use of hazelnut shoots for biofuel production while minimising negative environmental impacts.

Spatiotemporal characteristics of mesoscale eddies in the South China Sea and the influence mechanism of Eddy Kinetic Energy

This paper uses 28 years of satellite altimeter fusion data from 1993 to 2020 to identify and track the mesoscale eddies in the South China Sea based on the Sea Level Anomaly (SLA) closed contour method, with the goal of improving our overall understanding of mesoscale eddy activities in the South China Sea and further investigating the ocean dynamic processes in the region, so as to provide fundamental data for climate change studies. The study examined the spatiotemporal distribution, generation and demise, and movement trajectories of the eddies. Furthermore, key parameters including velocity, vortex radius, amplitude and Eddy Kinetic Energy (EKE) were analyzed, with a particular emphasis on the seasonal changes and mechanisms that influence EKE in two areas of the South China Sea with high energy values. The South China Sea has more cyclonic eddies than anticyclonic eddies, according to the study, and its eastern region is primarily home to high-frequency generating areas. However, the majority of the vortices will eventually dissipate in the western and central areas of the South China Sea. Furthermore, vortices usually flow farther to the west. With decreasing latitude, the eddy radius and EKE distribution gradually increase, whereas the amplitude is contrary. EKE is caused by the interaction of factors including wind field driving, seawater movement, and circulation. Seasonal changes in the EKE occur near the Luzon Strait, and the sea area east of the south in Vietnam exhibits clear characteristics.

Cheminformatics-based analysis identified (Z)-2-(2,5-dimethoxy benzylidene)-6-(2-(4-methoxyphenyl)-2-oxoethoxy) benzofuran-3(2H)-one as an inhibitor of Marburg replication by interacting with NP

The highly pathogenic Marburg virus (MARV) is a member of the Filoviridae family, a non-segmented negative-strand RNA virus. This article represents the computer-aided drug design (CADD) approach for identifying drug-like compounds that prevent the MARV virus disease by inhibiting nucleoprotein, which is responsible for their replication. This study used a wide range of in silico drug design techniques to identify potential drugs. Out of 368 natural compounds, 202 compounds passed ADMET, and molecular docking identified the top two molecules (CID: 1804018 and 5280520) with a high binding affinity of −6.77 and −6.672 kcal/mol, respectively. Both compounds showed interactions with the common amino acid residues SER_216, ARG_215, TYR_135, CYS_195, and ILE_108, which indicates that lead compounds and control ligands interact in the common active site/catalytic site of the protein. The negative binding free energies of CID: 1804018 and 5280520 were −66.01 and −31.29 kcal/mol, respectively. Two lead compounds were re-evaluated using MD modeling techniques, which confirmed CID: 1804018 as the most stable when complexed with the target protein. PC3 of the (Z)-2-(2,5-dimethoxybenzylidene)-6-(2-(4-methoxyphenyl)-2-oxoethoxy) benzofuran-3(2H)-one (CID: 1804018) was 8.74 %, whereas PC3 of the 2′-Hydroxydaidzein (CID: 5280520) was 11.25 %. In this study, (Z)-2-(2,5-dimethoxybenzylidene)-6-(2-(4-methoxyphenyl)-2-oxoethoxy) benzofuran-3(2H)-one (CID: 1804018) unveiled the significant stability of the proteins' binding site in ADMET, Molecular docking, MM-GBSA and MD simulation analysis studies, which also showed a high negative binding free energy value, confirming as the best drug candidate which is found in Angelica archangelica which may potentially inhibit the replication of MARV nucleoprotein.

Using Household Fruit and Vegetable Waste in Recipes to Reduce Kitchen Food Waste and their Nutritional and Functional Values

The formation of food waste brings numerous issues such as inefficient use of nutrients, social injustice, and economic and ecological losses. The aim of this study is to reduce fruit and vegetable waste, which are among the most common kitchen wastes, with new recipes, and to explore the advantages they provide to human health. The study developed 20 different recipes using parts typically considered waste in the kitchen, like stems, stalks, and peels from 11 fruits and 9 vegetables, and calculated their nutritional values using the BEBIS program (Nutrition Information System). Additionally, the functional properties of the fruit and vegetable waste used in the study were examined in light of scientific literature. Results showed that parts of fruits and vegetables considered as waste might have valuable nutritional properties, such as being a good source of dietary fiber, antioxidants, vitamins, and minerals. Among the recipes created with fruit waste, the chocolate balls with pomegranate peel powder had the highest energy value (4255.3 kcal), the sweet chicken with orange flavor had the highest protein content (122.1 g), and the watermelon dessert had the highest fiber content (25.3 g). Among the recipes made with vegetable waste, the puff pastry with leek leaves had the highest energy value (2740 kcal), and the savory cake with cauliflower and potatoes contained the most protein (222.2 g) and fiber (184.1 g). Using parts like stems, peels, and leaves considered food waste in recipes also imparts functional properties to the recipes. The food waste used in this study possesses properties in the literature such as anti-cancer, antimicrobial, antiviral, anti-inflammatory, prevention of neurological disorders, and anti-obesity, anti-diabetes, and anti-aging effects.

Storage capacity plan and transition of heterogeneous energy at regional strategic level: A financial derivative perspective

Energy storage plays a key role in harvesting energy among heterogeneous energy sources. To transform heterogeneous energy and plan storage capacity at the regional strategic level, this study simulates storage capacity settings for heterogeneous energy in a certain region (Jiangsu Province in China) from the perspective of investment portfolio. This study then implements adjustments between the generation side and storage side during operations under a hedging ideology. Lastly, this study uses thermal energy on the generation side as an example to apply the switching real option method in decision-making for transitioning from thermal energy to renewable energy during disposal. The conclusion indicates that, from a financial derivative perspective, planning of heterogeneous energy storage capacity proves to be more efficient than existing regional plans and decision-making for transformation achieves investment triggers with higher energy values. Thus, this study aids the power system in planning energy storage and managing heterogeneous energy more economically and comprehensively at the regional strategic level.

Mn-Ce solid solution growth on Mn2O3 surface to form heterostructure catalysts with multiple active sites for toluene degradation

A solid solution-heterostructure catalyst with abundant active sites was successfully constructed in this study by in situ growth of Mn-Ce solid solution on the surface of Mn2O3. The solid solution structures with optimum physical and chemical properties were synthesized initially by controlling the Mn-Ce ratios. Subsequently, the reaction time was controlled to realize the orderly growth of the solid solution on the Mn2O3 surface. The catalyst (M−CeMn0.5) with solid solution-heterostructure formed by the reaction of Ce3Mn1 and Mn2O3 for 0.5 h could reach more than 90 % toluene degradation rate at 183 °C and was operated continuously for 15 h without deactivation. XRD showed that the appropriate reaction time resulted in the active components on the catalyst surface exhibiting lower crystallinity and reduced grain size. The reduction capacity (2.28 → 10.47 mmol/g) and the mobility of lattice oxygen were significantly enhanced in the M−CeMn0.5 catalyst compared to the Mn-Ce solid solution. Meanwhile, a high content of low valent metal ions (Ce3+/Ce4+ 0.33, Mn3+/Mn4+ 1.64) and reactive oxygen species (Oads/Olatt 0.53) were also present on the catalyst surface. The DFT demonstrated that the Mn atoms and Mn-O bridge sites on the solid solution surface exhibited high adsorption energy values for toluene (−0.8402/-0.8406 eV) and oxygen (−1.6546/-1.661 eV) molecules. The TEM indicated that lattice distortion and oxygen vacancies were formed at the interface between the solid solution and Mn2O3 at the interface. The synergy of multiple active sites favors the generation of reactive oxygen species and thus promotes p-methyl dehydrogenation. Meanwhile, the high mobility of lattice oxygen facilitates the breakage of benzene ring. This study provides a new strategy for the synthesis of efficient Mn-Ce-based catalysts.

Synthesis, QTAIM, anticancer activity analysis of pyrrole-imidazole/benzimidazole derivatives and investigation of their reactivity properties using DFT calculations and molecular docking

As part of our ongoing investigation into pyrrole derivatives, we here present the synthesis, spectroscopic characterization, QTAIM, reactivity, anticancer activity, and comparative experimental and computational analysis of pyrrole-imidazole ((3l), (3p)) and benzimidazole derivatives ((3h), (3i), (3j), (3k), (3m), (3n), (3o)). All synthesized compounds (3h-3p) have been well characterized by spectroscopic techniques (FT-IR, 1H and 13C NMR, Mass spectrometry). The experimental 1H and 13C NMR chemical shift values of synthesized pyrrole-imidazole (3l, 3p) and benzimidazole (3h-3o) derivatives have been well corroborated with computed chemical shifts. The vibrational analysis for four derivatives of pyrrole-benzimidazole (3m), (3n), (3o), and pyrrole-imidazole (3p) has the suitability for dimer formation in solid state by intermolecular heteronuclear hydrogen bonding (N–H···O) and the interaction energy of dimers are calculated to be 10.88, 11.70, 9.89 and 10.72 kcal/mol, using DFT. After basis-set superposition error (BSSE) correction, the interaction energies of dimers were found to be 11.12, 12.11, 10.13, and 11.52 kcal/mol. Estimated intermolecular H-bond in (3m-3n) compounds were found to be -13.38, -12.86, -11.02, and -11.28 kJ/mol using QTAIM. All the synthetic pyrrole-imidazole (3l, 3p) and benzimidazole (3h-3o) derivatives exhibit strong antileukemia activity in vitro against the proliferative cell line L1210 leukemia cells. A dataset of investigated compounds was subjected for molecular modelling simulation against three distinct proteins (SYK, PI3K, and BTK), which was found to be highly implicated in the favourable interaction between the compounds and their target proteins in every instance. The synthesized pyrrole-imidazole (3l, 3p) and benzimidazole (3h-3o) derivatives shown favourable interactions with their target proteins, with high activity and binding free energy values falling between 15.22 and 13.43 and -7.4 and -9.8 kcal/mol, respectively. The structure of pyrrole-imidazole (3l, 3p) and benzimidazole (3h-3o) derivatives is thoroughly examined, and several parameters are proposed here to improve their anticancer activity.

The East China Sea Kuroshio Current Intensifies Deep Convective Precipitation: A Case Study

AbstractDeep atmospheric convection is often observed over the Kuroshio in the East China Sea (ECSK). However, the mechanisms by which warm oceanic currents fuel transient deep convection are not fully understood. This study investigates an atmospheric cold front that brought heavy precipitation as it traversed the ECSK in April 2004. The southwesterlies ahead of the cold front advected moist and warm air, creating a zone with high convective available potential energy (CAPE) values. As the cold front approached the ECSK, the pre‐frontal high CAPE values coalesced with those over the warm current that substantially strengthened the deep convection, with precipitation rate increasing from 3 mm hr−1 to 10 mm hr−1. A numerical model well simulated the marked increase in precipitation over the ECSK, permitting the isolation of the ECSK's influence by contrasting the control (CTRL) run with an experiment with smoothed sea surface temperatures (SMTH run). Results show the ECSK contributed to 46% of the precipitation over the warm current. The ECSK was found to amplify ascending motion and elevate neutral buoyancy levels, extending its effect up to the tropopause. Furthermore, the strengthened deep convection significantly lowered the sea level pressure (SLP) over the ECSK and impressed upon the time‐mean SLP field. An additional experiment with lowered SST underscored the high SST's critical role in deep convection. This case study suggests a novel pathway by which the effects of warm oceanic currents influence the upper troposphere under extreme conditions with strong baroclinic instability.