Favorable Sites Research Articles

Analyzing the Adaptive Reaction of European Beech Provenances from the Perspective of Quality Traits

The morphological structure of a tree's stem determines its economic value and can also indicate its level of adaptation to specific environments. Given the current concerns for resilient tree populations, the present survey aims to evaluate the adaptative reaction of European beech in the Carpathian region of Romania from the perspective of quality traits. Four European beech provenance trials, which are part of two international networks, were tested for Stem quality (Sq), Forking (Fk), and Branch diameter (Bd) at the ages of 24 and 27 after planting. The variation of the studied traits across environments and provenances was tested using the Chi-squared test for categorical variables and a linear model for the numerical variables. In the 1995 series, in the more favourable environmental conditions, there was a significantly lower presence of forked trees and lower values for Bd compared to the less favourable site, where the number of trees with severe defects was notably higher. Regarding the 1998 series, there were significantly fewer trees with multiple base stem forks in the warm-humid environment, as well as considerably lower Bd, and a significantly higher number of trees with straight stems, compared with the hot-dry site. The environment significantly conditioned the quality of the stem morphotype of the provenances. The warm-humid and hot-humid environments favoured the adaptation process of the international provenances. Assisted transfer of provenances may be a feasible solution for increasing the quality of Romanian beech stands.

Rationally Designed Binder with Polysulfide-Affinitive Moieties and Robust Network Structures for Improved Polysulfide Trapping and Structural Stability of Sulfur Cathode.

Lithium-sulfur batteries (LSBs) have emerged as a promising next-generation energy storage application owing to their high specific capacity and energy density. However, inherent insulating property of sulfur, along with its significant volume expansion during cycling, and shuttling behavior of lithium-polysulfides (LiPSs), hinder their practical application. To overcome these issues, a crosslinked cationic waterborne polyurethane (CCWPU) is rationally designed as a binder for LSBs. The mechanical robustness of CCWPU enables it to withstand the high stress derived from volume expansion of sulfur, facilitating charge-transferring through conserved charge-transfer pathway and promoting interconversion of LiPSs. Additionally, polar urethane groups offer favorable interaction sites with LiPSs, mitigating shuttling behavior of LiPSs via polar-polar interaction. Density functional theory investigations further elucidate that the incorporation of cationic moieties enhances LiPSs immobilization by confining Sn x- (x = 1 or 2) in LiPSs, thereby improving sulfur utilization. Benefiting from these, the cell with CCWPU demonstrates reduced polarization, superior LiPSs conversion rates, and stable cycling performance. Moreover, water-processable nature of CCWPU aligns with environmental consciousness. These diverse functionalities of CCWPU provide valuable insights for the development of advanced binder for LSBs, ultimately improving the electrochemical performances of LSBs.

DFT Study of Coordination of N-Monochlorosubstituation Derivatives of Biguanide

Biguanides [HN=C(NR1R2)-NH-C(NR3R4)=NH] constitute an important family of molecules used as drugs in the treatment of diabetes. It is known that some transition metal complexes with given organic compounds deeply increase both therapeutic actions of the metal and the organic compound. The chlorine atom, a preferred substitute in pharmacy, improves the effectiveness of drugs and reduces their side effects. The mesmeric +M effect of the chlorine atom would make it possible to enhance the nucleophilic character of any N-chlorosubstituted nitrogen. In this work a theoretical study of coordination of N-chlorine derivatives of biguanide is carried out mainly at the DFT/B3LYP/6-31G (d, p) level. The Gaussian 09 & 03, HyperChem softwares and the DCENT-QSAR program are used. The coordinating possibility of each ligand were studied analyzing some coordinating indicators as: interatomic bond lengths, atomic charges, molecular electrostatic potentials, frontier orbital structures and electrophilic superdelocalizability. Then, the formation of its complex with zinc (II) has been calculated. The results of the calculations revealed the imine nitrogen atoms as the most favorable coordination sites. Bioactive complexes of these ligands with Zn (II) are modelled. Testing the bioavailability of obtained complexes according to the Lipinski rules of 5, we noticed that they can be considered as drug-candidates.

Highly Efficient and Thermally Stable Ultra-Broadband NIR-II Emtting Li(Ga, Al)5O8:Cr3+, Ni2+ Phosphors for Spectroscopy Analysis.

Near-infrared (NIR) spectroscopy has diverse applications across various fields, such as the detection of food components and pesticide residues, early diagnosis, and treatment of cancer. In this work, a series of optimized LiAl5-xGaxO8:0.1Ni2+ (x = 0-5) ultrabroadband NIR-II luminescent systems are developed. The density functional theory (DFT) calculations, time-resolved photoluminescence (TRPL) spectroscopy, and 77 K PL spectra demonstrate that the substitution of Ga3+ for Al3+ creates more favorable sites for Ni2+ luminescence and enhances structural orderliness while reducing the number of luminescent centers. This leads to a red shift in the emission peak from 1177 to 1252 nm with a 14-fold increase in luminescence intensity. At 375 K, thermal stability increases from 81% (x = 0) to 90% (x = 5) compared to 300 K. Subsequent co-doping with Cr3+ results in an excitation peak with a red shift into the blue-violet region (420 nm), accompanied by a notable enhancement in absorption efficiency (AE) and an increase in external quantum efficiency (EQE) from 4% to 62%. Finally, the potential application of the prepared phosphors in both qualitative and quantitative analysis of organic compounds is demonstrated, which will offer new insights for the design and synthesis of ultrabroadband NIR-II light sources.

Enhancing NH3-SCR denitrification performance through synergistic A- and B-site effects via CeFe modification of LaMnO3

ABO3 type perovskite catalysts are widely used in NH3-SCR to remove NOx due to excellent low-temperature reduction performance. To study the synergistic effect of A and B sites on the structure, morphology and redox performance of modified perovskite catalysts (La1-xCexMn1-yFeyO3), LaMnO3 perovskite catalysts were co-doped with CeFe by sol-gel method, and the crystal structure, surface chemical environment, optimal metal co-doping ratio and surface adsorption of the modified perovskite catalysts were clarified through various characterizations. In addition, through first-principles calculations, the differential charge density and binding energy of each doping system were analyzed, the relationship between the difficulty of Ce doping and the electronic population of Mn atoms and the redox ability of the catalyst was discussed, and the key bond types and their changing rules in perovskite catalytic reduction were clarified. The results showed that co-doping Ce and Fe could improve the denitrification efficiency and sulfur resistance of the catalyst. When the Fe doping ratio is 0.1, the denitrification activity is the highest. Among them, the La0.9Ce0.1Mn0.9Fe0.1O3 catalyst showed the most favorable active acid site distribution and the best reduction performance, which was conducive to the adsorption and redox of gas molecules on the catalyst surface. At the same time, when the A and B sites were co-doped, the electron transferred mainly occurs between Ce ions and Fe ions, forming a synergistic effect and changing the covalent components between Mn-O and Fe-O bonds. This made the valence states of Mn and Fe ions more, enhanced the catalytic activity of perovskite, and promoted the redox of NO on the catalyst surface, thus providing a new idea for the redox reaction pathway of modified perovskite catalysts.

Enabling simultaneous CO2 and water vapor removal by MOF-801/Pebax mixed matrix membranes: Molecular simulation and experimental study

Dehydration and CO2 removal are two important gas separation processes. An efficient membrane enabling simultaneous reduction of water vapor and CO2 levels from humid gas streams, such as natural gas and power plant flue gas, may advance these processes. In this study, a water-harvesting metal-organic framework, MOF-801, was synthesized with an average particle size of 120 nm, which was then dispersed in a Pebax matrix to fabricate mixed matrix membranes (MMMs). The potential of the MOF-801 as a filler in MMMs was evaluated for water and CO2 separation from CO2/N2 and CO2/CH4 mixed gas streams. Compared with the neat Pebax membrane, 70% enhancement in the water permeability was achieved for an MMM of 20 wt.% MOF loading at 10 bar with a humid feed composition of CO2/CH4. A considerable CO2/N2 separation factor (108) and CO2 permeability (270 Barrer) were also obtained, exceeding the Robeson upper bound at both dry and humid states. A molecular simulation study was performed to reveal the adsorption sites in the MOF lattice and favorable interactions with gases. Interestingly, competition between gas components close to the Zr atom was observed, which is the favorable site for both CO2 and water. Competitive adsorption was found to be the dominating transport mechanism for the selective transport of CO2 and H2O in MOF-801, revealing the role of MOF-801 in MMMs for CO2 and water vapor separation under both humid and dry conditions.

FEASIBILITY STUDY OF A FIXED OFFSHORE OTEC PLANT FOR COST-EFFECTIVE POWER GENERATION IN MALAYSIA

Ocean Thermal Energy Conversion (OTEC) is a renewable energy technology that harnesses the temperature differential between warm surface water and cold deep ocean water to generate electricity and freshwater. Technological advancements have made OTEC increasingly viable, positioning it as a potential solution for sustainable energy generation in Malaysia. Despite its promise, OTEC development in Malaysia is challenged by the need for suitable sites and the high capital costs associated with traditional floating OTEC platforms. Additionally, efforts to attract anchor partners for OTEC projects have been met with limited success, slowing progress in implementation. This study assessed the feasibility of OTEC plant development in Malaysia through the analysis of sea temperature profiles, identifying five potential sites. A multi-criteria analysis was conducted considering factors such as cold water intake pipe length, proximity to power transmission lines, and environmental impact. The study also proposes a fixed offshore OTEC platform with a single-legged caisson structure, incorporating a braced substructure and dual-level production decks to optimize space for equipment and reduce CAPEX. Kuala Baram (Location C) was identified as the most favorable site due to its optimal conditions for cold water intake and proximity to transmission infrastructure. The proposed fixed platform design offers significant CAPEX reductions compared to floating alternatives, enhancing OTEC’s economic potential. The study’s findings support the immediate application of OTEC in Malaysia, particularly in ongoing projects off the coast of Sabah. Further research, including modeling and testing of the platform design, is necessary to advance commercialization and establish OTEC as a key component of Malaysia's renewable energy strategy.

Metal-free N, P-Codoped Carbon for Syngas Production with Tunable Composition via CO2 Electrolysis: Addressing the Competition Between CO2 Reduction and H2 Evolution.

Electroreduction of carbon dioxide into value-added fine chemicals is a promising technique to realize the carbon cycle. Recently, metal-free heteroatom doped carbons are proposed as promising cost-effective electrocatalysts for CO2 reduction reaction (CO2RR). However, the lack of understanding of the active site prevents the realization of a high-performance electrocatalyst for the CO2RR. Herein, we synthesized metal-free N, P co-doped carbons (NPCs) for producing syngas, which is composed of H2 and CO, by CO2 electrolysis using inexpensive bio-based raw materials via simple pyrolysis. The syngas ratio (H2/CO) can be controlled within the high demand range (0.3-4) at low potentials using NPCs by tuning the N and P contents. In comparison with only N doping or P doping, N and P co-doping has a positive impact on improving CO2RR activity. Experimental analysis and density functional theoretical (DFT) calculations revealed that negatively charged C atoms adjacent to N and P atoms are the most favorable active sites for CO2-to-CO conversion compared to pyridinic N on N, P co-doped carbon. Introducing N atoms generates the preferable CO2 adsorption site, and P atoms contribute to decreasing the Gibbs free energy barrier for key *COOH intermediates adsorbed on the negatively charged C atoms.

Multi-Spectroscopic and Molecular Modeling Studies of Interactions Between Anionic Porphyrin and Human Serum Albumin.

The subject of this study is the interaction between 5,10,15,20-tetrakis (4-sulfonatophenyl)-porphyrin (TSPP), a potential photosensitizer for photodynamic therapy (PDT) and radiotherapy, and human serum albumin (HSA), a crucial protein in the body. The main objective was to investigate the binding mechanisms, structural changes, and potential implications of these interactions for drug delivery and therapeutic applications. Spectroscopic techniques and computational methods were employed to investigate the mechanism and effects of TSPP binding by HSA. The results suggest the possibility of simultaneous binding of three TSPP ions at binding sites of different affinity within albumin. The estimated values of the binding constant Kb for these sites were in the range of 0.6 to 6.6 μM-1. Laser flash photolysis indicated the stabilization of TSPP in the HSA structure, which resulted in prolonged lifetimes of the excited states (singlet and triplet) of porphyrin. Circular dichroism analysis was used to assess the changes in the secondary and tertiary structures of HSA upon TSPP binding. An analysis of the molecular docking results allowed us to identify the preferred TSPP binding sites within HSA and provided information on the specific interactions of amino acids involved in the stabilization of TSPP-HSA complexes. The estimated free energy of the binding of porphyrin at the three most favorable docking sites found in the HSA structure that was considered native were in the range of -80 to -41 kcal/mol. Finally, thermal unfolding studies showed that TSPP increased the stability of the secondary structure of albumin. All these findings contribute to the understanding of the interactions between TSPP and HSA, offering valuable insights for the development of novel cancer therapy approaches.

Understanding degradation mechanisms and hydrogenation kinetics of intrinsic γ-FeTiH2

Understanding the fundamental reasons behind the degradation of FeTi material is crucial for its engineering applications. Regretfully, efforts to explain the origins of this behavior through experimental research have been limited mainly because of the difficulty of identifying the precise location that gives rise to such a phenomenon. To explore if the material's enthalpy change could meet DOE standards, we performed biaxial strain calculations along the (a)- and (b)-axes. The findings were promising, as we achieved a ΔH in the range of −0.5 % and −1 %, with values of −39 and −42 kJ/mol·H2, and desorption temperatures of 285.36 K and 330.53 K. These results align well with DOE criteria for effective hydrogen storage materials. Additionally, we confirmed the stability of our material under strain conditions through AIMD simulations, which showed that the material maintained its structural integrity without any broken bonds or significant deformations. Employing first-principles calculations, we conducted an in-depth exploration of various potential hydrogen diffusion pathways within the FeTiH2 compound. Our findings reveal that the most favorable migration sites are from the (4e)-site to (4e)-site and (2c)-site to (4e)-site, with fast diffusion energies of 0.32 eV and 0.35 eV, respectively. The stable site for hydrogen is situated at the (2c)-site, characterized by a notably high activation energy of 1.91 eV. This significant energy barrier indicates that the (2c)-site is the most stable for hydrogen atoms, which helps to explain the material's degradation over hydrogenation/dehydrogenation cycles.

A Case Series of Foreignbody Oesophagus and its Management at Tertiary Care Hospital

Objectives: To study the role of clinical examination as well as radiological investigations to rule out oesophageal foreign bodies as well as its plan of management.  Methodology: In total 10 patients with foreign body oesophagus came to Emergency department and ENT OPD in GGH, Anantapuram were prospectively analysed. The study period was from january 2023 to june 2023.A detailed clinical examination and radiological investigations done.  Results: There was male preponderance with children younger than 10 years compromising 50% of the patients. Upper oesophagus 80% was the favoured site for foreign body lodgement. were coins (60%) ,bones of chicken and meat(30%) gold chain (10%). There were no mortality or no major complications in this study group.  Conclusion: The complications due to oesophageal foreinbodies can be prevented by the early identification as well as referring the patients helps in proper management.The treatment of foreign body of oesophagus with the help of rigid esopaghoscopy was an effective ,safe and reliable procedure.

Construction of Naphtho[2,1-d]oxazoles and 1,4-Epoxyisoquinolines via Regioselectivity-Switchable Diels-Alder Reaction of 4-Alkenyloxazoles with Arynes.

A Regioselectivity-switchable Diels-Alder reaction of arynes and 4-alkenyloxazoles was explored. By regulating the reaction temperature and the polarity of the solvent, the reaction activity of aryne was controlled to selectively react with different favorable reaction sites of 4-alkenyloxazoles, providing naphtho[2,1-d]oxazoles and 1,4-epoxyisoquinolines. Density functional theory (DFT) calculations demonstrated that the Diels-Alder reaction on acyclic dienes site needs more energy than the reaction on cyclic dienes to overcome the potential reaction barrier.

Selective Protonation of Catalytic Dyad for γ-Secretase-Mediated Hydrolysis Revealed by Multiscale Simulations.

γ-Secretase plays a crucial role in producing disease-related amyloid-β proteins by cleaving the amyloid precursor protein (APP). The enzyme employs its catalytic dyad containing two aspartates (Asp257 and Asp385) to hydrolyze the substrate by a general acid-base catalytic mechanism, necessitating monoprotonation of the two aspartates for efficient hydrolysis. However, the precise protonation states of the aspartates remain uncertain. In this study, we employed a multiscale computational approach to investigate the dependence of the catalytic efficiency of γ-secretase on the protonation states of its catalytic dyad. Over 200 ms unbiased atomistic simulations of the substrate-enzyme complex reveal diverse orientations of the scissile bond of the bound substrate and accessible structural ensembles of the catalytic dyad with Asp257-Asp385 distances fluctuating between 4 and 10 Å. With a quantum mechanics/molecular mechanics (QM/MM) approach accelerated by enhanced sampling techniques, we find that the first step of the hydrolysis reaction, i.e., the formation of a gem-diol intermediate, experiences a higher reaction barrier by ∼2 kcal/mol when Asp385 is protonated. Furthermore, we find that Arg269 of the enzyme is most likely responsible for this preference of the protonation state: its basic side chain is spatially close to that of Asp257 and specifically stabilizes the transition state electrostatically when Asp257 is protonated. Collectively, our study suggests that Asp257 is likely the favored protonation site for APP cleavage by γ-secretase.

Target-promoted catalytic DNA molecular circuit network coupled with endonuclease amplification for sensitive and label-free electrochemical aptamer antibiotic assay

Sarafloxacin (SAR) is a common antibiotic that accumulates in animal tissues, which potentially poses health risks to humans via ingestion. Sensitive detection of SAR in animal-derived foods is therefore critical. Traditional SAR detection methods based on HPLC or antibody immunoassays encounter the limitations of cost, sensitivity and operational simplicity. In this study, with the design of a new DNAzyme/catalytic hairpin assembly (CHA) molecular circuit network coupled with endonuclease amplification, we developed an electrochemical aptamer (AP) biosensor with high sensitivity for label-free SAR detection in milk. The sensor functions by specific binding of SAR to APs, which release DNAzyme sequences to initiate the catalytic DNAzyme/CHA molecular circuit network amplification for forming many ssDNAs and dsDNA duplexes. These sequences further hybridize with hairpin signal probes on sensor electrode to create favorable nicking sites for endonuclease, which cleaves hairpin signal probes to liberate lots of G-quadruplex strands to complex with and capture hemin. Subsequent hemin reduction by electrochemistry thus results in dramatically enhanced currents to achieve label-free detection of SAR in linear range between 10 pM and 80 nM with detection limit of 1.62 pM. Our sensor also shows satisfactory reproducibility, repeatability and stability, demonstrates high selectivity for the target SAR against other interfering antibiotics, e.g., norfloxacin, penicillin and gentamicin and can realize detection of low concentrations of SAR in diluted complex milk and human serum samples, thereby underscoring its promises for convenient and sensitive assay of different trace antibiotics.

A Morphometric Study of Iliac Crest of Hip Bone to Determine the Favourable Site for Harvesting Bone Graft

A Morphometric Study of Iliac Crest of Hip Bone to Determine the Favourable Site for Harvesting Bone Graft

Seed dispersal mechanisms modulate Janzen‐Connell effects in Mediterranean forests through antagonists and mutualists

Abstract Antagonist and mutualist organisms mediate the long‐standing, classical Janzen‐Connell effects and yet they are rarely investigated, especially when they share plant species hosts. Here, we propose that plant species create an “antagonists‐ and mutualist‐scape” which, coupled with seed dispersal mechanisms, will govern the relative survival rates of juveniles within the landscape and influence their later life stages. We combined data on fully stem mapped plots of woody plant species in two Mediterranean forests (Mixed Forest of Segura [MFS] and Mixed Forest of Jaen [MFJ]) with data on the associated communities of leaf epiphytic fungi, leaf pathogens, sap‐sucking insects and chewer insects hosted by each woody plant species. This allowed us to indirectly test the Janzen‐Connell hypothesis by investigating the placement of plant species with contrasting seed dispersal mechanisms (fleshy fruited vs. dry‐fruited plant) within the antagonists‐ and mutualist‐scapes. More specifically, we determined the degree of host‐specificity of plant‐associated organisms and defined the antagonist‐ or mutualist‐scapes for focal plants as the mean number of antagonist‐ or mutualist species the focal plant shares with its (sapling or adult) plant neighbours, respectively. We then applied multivariate spatial point pattern analysis to test whether saplings and adults of the focal species tended to be located in favourable sites of the antagonist‐scapes (i.e. were neighboured by fewer antagonist species than expected) or were distributed independently of the antagonist‐scapes. A substantial proportion of organisms was associated with more than one plant species, with organisms at MFJ being more “host‐specific” than organisms at MFS. Our spatial analyses revealed spatial patterns that differed strongly between fleshy‐fruited and dry‐fruited species and were, in most cases, consistent with our expectations. For example, saplings of dry‐fruited species were placed in favourable sites in the saplings antagonist‐scapes, whereas saplings of fleshy‐fruited species were independently placed with respect to the saplings antagonist‐scapes. Our results show how the placement of plant species within the antagonist‐scapes changes during the ontogeny, and how this is influenced by Janzen‐Connell effects and the seed dispersal mechanisms. We provide a new approach and indications about the importance of generalist antagonists and mutualists as drivers of the spatial assembly of plant communities. Read the free Plain Language Summary for this article on the Journal blog.

Detection and interpretation of central type structures within the territory of southeastern Transbaikalia for prediction of ore-forming systems

Extremely little attention is paid to the issues of detecting and interpreting of central type structures (CTS) when conducting remote structural-geological and structural-geomorphological studies. At the same time, in the 70–80s of the 20th century, the important role of CTSs in the localization of deposits and ore fields was proven. The position of these structures must necessarily be taken into account when solving problems of searching for and predicting mineral resources in the context of metallogenic analysis and reconstruction of the geological history of development of the studied areas. The almost absence of results of mass detecting and interpreting of CTSs can be explained by the still poorly developed methodology for identifying and analyzing this type of structure. In the present study for the territory of southeastern Transbaikalia, based on modern geoinformation technologies, the use of remote sensing data (radar topographic survey) of high resolution, the creation of a digital elevation model and the application of an integrated structural-spatial analysis, an author’s approach to detection and interpretation of the CTSs is presented, including in connection with the localization of ore objects of various geological-industrial (geological-genetic) types within the framework of the concept of the formation of mineral systems. A statistical analysis of the CTSs identified in the area was carried out, which made it possible to establish a smooth increase in the number of structures with a decrease in their diameter. It is shown that the spatial maxima of ore mineralization extent within the territory are concentrated on the periphery of large CTSs and in their immediate vicinity. Most of the known large ore objects are confined to the internal areas of structures less than 10 km in diameter. Based on the approach of constructing model sections, it was possible to reconstruct the deep position of magma chambers associated with the identified CTSs, and, thereby, to determine the probable sources of metal-bearing fluids. A close spatial relationship between the identified magma chambers and deep faults has been established. To determine the most favorable sites for the deposition of ore mineralization, based on structural-spatial criteria, which include not only structural elements of the CTSs, but also segments of known fault structures, weight of evidence models of the territory have been created. The accuracy of the complex model is 89%. Thus, in accordance with the concept of mineral systems, the sources, migration pathways and sites of the most probable deposition of ore mineralization have been reconstructed.

Structural elucidation of 14-membered ring macrolide antibiotics using electrospray ionization tandem mass spectrometry and density functional theory calculations.

Macrolides are critical antibiotics featuring a macrocyclic lactone core with deoxy sugars. Understanding their gas-phase fragmentation is challenging but essential for improving structural elucidation in mass spectrometry, which has implications for drug discovery and development. We used electrospray ionization collision-induced dissociation tandem mass spectrometry (ESI-CID-MS) combined with quantum chemical calculations to investigate the fragmentation pathways of erythromycin A and roxithromycin. This approach helps elucidate the preferred fragmentation routes influenced by protonation sites. Macrolides showed similar fragmentation patterns, including sequential losses of saccharide or amino sugar units and dehydration from the macrocycle core. Multiple competitive pathways were observed, influenced by protonation sites. Computational studies confirmed the most favorable protonation sites and their impact on fragmentation, providing insights into key diagnostic product ions. Subsequent fragments involved rearrangement pathways such as alkene formation and cleavages via remote hydrogen transfers and pericyclic reactions. Our integrated approach offers a comprehensive understanding of macrolide fragmentation, enhancing structural elucidation and potential applications in drug development. This study advances mass spectrometry analysis of macrolides, contributing to pharmaceutical research by integrating orthogonal annotation methods and fragmentation studies.

A Comprehensive Geophysical Exploration of Sedimentary Exhalative Deposits: An Example from the Huaniushan Lead–Zinc–Silver Polymetallic Deposit in Gansu, China

The Huaniushan lead–zinc–silver deposit is a hydrothermal sedimentary exhalative deposit (SEDEX), and the mining area has complex geological conditions, with the main tectonic structure being the Huaheitan–Shuangfengshan Fault (F3), which controls the distribution of strata and magmatic rocks. Since the discovery of the Huaniushan lead–zinc–silver deposit, diverse interpretations of its genesis and metallogeny have been proposed, making it challenging to establish a definitive geological explanation. Moreover, using a single geophysical exploration method relies on limited rock physical parameters, making it difficult to effectively characterize underground structures. The combined use of multiple geophysical methods can effectively integrate the geophysical characteristics of different rock physical parameters, reducing the multiplicity and uncertainty of the inverse interpretation of geophysical data. The comprehensive interpretation of three-dimensional inversion based on various geophysical data, the construction of geological–geophysical models on geological grounds, the establishment of hidden ore exploration and positioning, and the rapid evaluation of geophysical technological systems are the current research trends in mineral exploration. In light of this, in this study, we conducted research on the three-dimensional inversion interpretation of gravity and magnetoelectric exploration data of the Huaniushan sedimentary exhalative lead–zinc–silver polymetallic deposit and constructed a three-dimensional geological–geophysical model of the study area based on the obtained three-dimensional physical structure of the underground density, magnetization intensity, resistivity, and polarizability of the study area, in combination with related geological and drilling hole data. Finally, we comprehensively interpreted the favorable mineralization sites in the study area.

Models for Single‐Site Heterogeneous Catalysts on Carbon: MoO2 Epoxidation Catalyst Anchored to a Fullerene

AbstractSingle‐site molybdenum dioxo catalysts, fullerenol/MoO2, are prepared via grafting precursor (DME)MoO2Cl2 onto a highly polyhydroxylated fullerene (ful) and an isomerically‐pure and well‐defined fullerene (ful*). These catalyst structures are characterized by ICP‐OES, XPS, XANES, EXAFS, DRIFT, Raman, and NMR spectroscopy, and DFT. Mo 3d5/2 XPS and Mo K‐edge XANES assign the oxidation state as Mo(VI). Mo EXAFS data fitting reveals two Mo=O double and two Mo−O single bonds at distances of 1.7 and 1.9 Å, respectively, while an Mo=O stretchingl mode is observed at ~950 cm−1 by DRIFT and Raman spectroscopy. These data align well with DFT computational results, supporting the proposed catalyst structure as Fullerene(‐μ‐O‐)2M(=O)2. Additionally, DFT provides insight into the energetically favorable grafting sites for an isomerically pure fullerenol. The scope of fullerenol/MoO2 mediated alkene epoxidation includes abiotic alkenes, natural occurring terpenes, and conjugated olefins. For cyclooctene the rate law is first‐order in [Mo], near first order in [olefin] and zero‐order in [t‐butyl hydroperoxide]. A plausible reaction mechanism involves peroxide addition first and then cyclooctene addition directly across the peroxo bond forming the epoxide product, consistent with DFT computation. Overall, fullerenol/MoO2 shows promise as a sustainable and structurally well‐defined system with versatile catalytic activity and good epoxidation recyclability.