bluuebunny/crossref_metadata_2025 huggingface dataset:
Analysis of Spatial Carbon Metabolism by ENA: A Case Study of Tongzhou District, Beijing
Authors: Qu Yongchao , Zhang Jian , Xu Chongyuan , Gao Yichao , Zheng Shanwen , Xia Meiling
Published: September 2022

Carbon metabolism research has attracted worldwide attention as an important way to cope with climate change, promote carbon emission reduction, increase carbon sequestration, and support low-carbon city construction. Ecological network analysis (ENA) plays an important role in network analysis and simulation of carbon metabolism. However, current studies largely focus on single elements or local processes while rarely analyzing the spatial coupling between land use and carbon metabolism. Therefore, taking Tongzhou District as an example, based on the data of land use change and energy consumption, this study constructed an analysis framework based on ENA to explore the comprehensive impact of land use changes on carbon metabolism. The results show the following: (1) From 2014 to 2020, the total carbon emissions increased year by year. Carbon emissions of other construction land (OCL) were dominant, while the carbon sequestration capacity of forest land (FL) increased by 236%. The positive carbon metabolic density remained relatively stable, while the negative carbon metabolic density decreased year by year. (2) The negative carbon flow was concentrated in the transfer of other land to OCL, accounting for 40.2% of the total negative “carbon flow.” The positive carbon flow was primarily from the transfer of other land to FL. (3) From 2014 to 2016, the spatial ecological relationships of carbon flow were dominated by exploitation and control. From 2016 to 2018, competition relationships intensified due to the expansion of the field; from 2016 to 2018, exploitation and control relationships, competition relationships, and mutualism relationships increased significantly and were evenly distributed. This study provides decision-making guidance for the subsequent formulation of government carbon emission reduction policies.
Origins of Life Research: The Conundrum between Laboratory and Field Simulations of Messy Environments
Authors: Deamer David
Published: September 2022

Most experimental results that guide research related to the origin of life are from laboratory simulations of the early Earth conditions. In the laboratory, emphasis is placed on the purity of reagents and carefully controlled conditions, so there is a natural tendency to reject impurities and lack of control. However, life did not originate in laboratory conditions; therefore, we should take into consideration multiple factors that are likely to have contributed to the environmental complexity of the early Earth. This essay describes eight physical and biophysical factors that spontaneously resolve aqueous dispersions of ionic and organic solutes mixed with mineral particles and thereby promote specific chemical reactions required for life to begin.
Artificial Intelligence in Biological Sciences
Authors: Bhardwaj Abhaya , Kishore Shristi , Pandey Dhananjay K.
Published: September 2022

Artificial intelligence (AI), currently a cutting-edge concept, has the potential to improve the quality of life of human beings. The fields of AI and biological research are becoming more intertwined, and methods for extracting and applying the information stored in live organisms are constantly being refined. As the field of AI matures with more trained algorithms, the potential of its application in epidemiology, the study of host–pathogen interactions and drug designing widens. AI is now being applied in several fields of drug discovery, customized medicine, gene editing, radiography, image processing and medication management. More precise diagnosis and cost-effective treatment will be possible in the near future due to the application of AI-based technologies. In the field of agriculture, farmers have reduced waste, increased output and decreased the amount of time it takes to bring their goods to market due to the application of advanced AI-based approaches. Moreover, with the use of AI through machine learning (ML) and deep-learning-based smart programs, one can modify the metabolic pathways of living systems to obtain the best possible outputs with the minimal inputs. Such efforts can improve the industrial strains of microbial species to maximize the yield in the bio-based industrial setup. This article summarizes the potentials of AI and their application to several fields of biology, such as medicine, agriculture, and bio-based industry.
The Effects of Blue Light on Human Fibroblasts and Diabetic Wound Healing
Authors: Purbhoo-Makan Meesha , Houreld Nicolette Nadene , Enwemeka Chukuka S.
Published: September 2022

Diabetes is a serious threat to global health and is among the top 10 causes of death. The Diabetic foot ulcer (DFU) is among the most common and severe complications of the disease. Bacterial infections are common; therefore, timely aggressive management, using multidisciplinary management approaches is needed to prevent complications, morbidity, and mortality, particularly in view of the growing cases of antibiotic-resistant bacteria. Photobiomodulation (PBM) involves the application of low-level light at specific wavelengths to induce cellular photochemical and photophysical responses. Red and near-infrared (NIR) wavelengths have been shown to be beneficial, and recent studies indicate that other wavelengths within the visible spectrum could be helpful as well, including blue light (400–500 nm). Reports of the antimicrobial activity and susceptibility of blue light on several strains of the same bacterium show that many bacteria are less likely to develop resistance to blue light treatment, meaning it is a viable alternative to antibiotic therapy. However, not all studies have shown positive results for wound healing and fibroblast proliferation. This paper presents a critical review of the literature concerning the use of PBM, with a focus on blue light, for tissue healing and diabetic ulcer care, identifies the pros and cons of PBM intervention, and recommends the potential role of PBM for diabetic ulcer care.
Outcomes of Low-Temperature Stress on Biological Alterations within Pothos (Epipremnum aureum) Leaves
Authors: Wu Yanqing , Cai Xiang , Tang Yuhan
Published: September 2022

Pothos (Epipremnum aureum) is a commonly used indoor ornamental foliage, particularly in the middle and lower regions of the Yangtze River in China. It typically grows in the tropical area, and it is yet unclear whether prolonged winter temperatures cause plant damage and impact its development. In this study, the E. aureum chilling injury response was explored by maintaining it at 1 °C. Based on the acquired results, low-temperature stress (LTS) induced wilting and yellowing of leaves and diminished chloroplast pigment concentrations, particularly the chlorophyll b content. LTS also induced overproduction of reactive oxygen species (ROS) within E. aureum and enhanced the relative electrical conductivity and superoxide dismutase activity. In addition, with prolonged LTS, the anatomical structure of E. aureum was severely damaged, resulting in a marked reduction in the photochemical activity of the photosystem Ⅱ reaction center and suppressed photosynthesis. Moreover, results of the transcriptomic analysis revealed that LTS induced the expression of genes involved in the α-linolenic acid metabolic pathway, plant hormone network, host plant–pathogen association, and MAPK axis, suggesting that LTS would activate its resistant response to cold stress. These results unraveled the physiological and transcriptomical response of E. aureum to chilling injury, which would lay a theoretical foundation for the cultivation of low-temperature-tolerant varieties of E. aureum.
New Paradigms in Pharmaceutical Development
Authors: Cacabelos Ramón
Published: September 2022

The main health problems in developed countries are cardiovascular diseases (25–30%), cancer (20–25%) and nervous system disorders (10–15%), which globally account for more than 80% of the morbidity and mortality in the general population [...]
Simulation and Experimental Verification of Dynamic Characteristics on Gas Foil Thrust Bearings Based on Multi-Physics Three-Dimensional Computer Aided Engineering Methods
Authors: Yu Tai-Yuan , Wang Pei-Jen
Published: September 2022

This paper presents a method to simulate the dynamic operating characteristics of a gas foil thrust bearing based on linear elastic support and constant ambient temperature to mimic the transient structure–fluid interactions. In the physical model, the top and bump foils are simply represented by an infinite number of Hookean springs attached to a solid wall with a small amount of deformation, whereas the gas film in the bearing is under quasi-steady lubrication flow conditions with hydrodynamic pressure distributed on the little-deformed top foil. A three-dimensional multi-physics model in a cylindrical coordinate system is established via a commercial computer-aided engineering software package to predict the nominal dynamic characteristics of the gas foil thrust bearing. To verify the multi-physics model, an experimental bench was built in-house to measure the thrust force on the support of the bearing. With the pertinent bearing parameters being entered into the package, the simulations agree well with the experimental thrust forces. As a further step, a simulation model of a clamped-rotor gas foil thrust bearing design was thoroughly investigated under nominal operating conditions, resulting in predictions of underdamped oscillations in rotor motions. The phenomenon could be described using a linear mass–spring–damper model that is dependent on the gas film thickness. The stiffness and damping coefficients could serve as a base reference for rotor dynamics analysis. This concludes the potential development of a digital twin for gas foil thrust bearing systems.
A Stress-State-Dependent Thermo-Mechanical Wear Model for Micro-Scale Contacts
Authors: Choudhry Jamal , Larsson Roland , Almqvist Andreas
Published: September 2022

Wear is a complex phenomenon that depends on the properties of materials and their surfaces, as well as the operating conditions and the surrounding atmosphere. At the micro-scale, abrasive wear occurs as material removal due to plastic deformation and fracture. In the present work, it is shown that fracture is stress-state-dependent and thus should be accounted for when modelling wear. For this reason, a three-dimensional finite element model has been adopted to simulate and study the main mechanisms that lead to wear of colliding asperities for a pair of metals. The model is also fully coupled with a non-linear thermal solver to account for thermal effects such as conversion of plastic work to heat as well as thermal expansion. It is shown that both the wear and flash temperature development are dependent on the stress triaxiality and the Lode parameter.
Electric-Field Control of Spin Diffusion Length and Electric-Assisted D’yakonov–Perel’ Mechanism in Ultrathin Heavy Metal and Ferromagnetic Insulator Heterostructure
Authors: Xu Shijie , Dai Bingqian , Cheng Houyi , Tai Lixuan , Lang Lili , Sun Yadong , Shi Zhong , Wang Kang L. , Zhao Weisheng
Published: September 2022

Electric-field control of spin dynamics is significant for spintronic device applications. Thus far, effectively electric-field control of magnetic order, magnetic damping factor and spin–orbit torque (SOT) has been studied in magnetic materials, but the electric field control of spin relaxation still remains unexplored. Here, we use ionic liquid gating to control spin-related property in the ultra-thin (4 nm) heavy metal (HM) platinum (Pt) and ferromagnetic insulator (FMI) yttrium iron garnet (Y3Fe5O12, YIG) heterostructure. It is found that the anomalous Hall effect (AHE), spin relaxation time and spin diffusion length can be effectively controlled by the electric field. The anomalous Hall resistance is almost twice as large as at 0 voltage after applying a small voltage of 5.5 V. The spin relaxation time can vary by more than 50 percent with the electric field, from 41.6 to 64.5 fs. In addition, spin relaxation time at different gate voltage follows the reciprocal law of the electron momentum scattering time, which indicates that the D’yakonov–Perel’ mechanism is dominant in the Pt/YIG system. Furthermore, the spin diffusion length can be effectively controlled by an ionic gate, which can be well explained by voltage-modulated interfacial spin scattering. These results help us to improve the interface spin transport properties in magnetic materials, with great contributions to the exploration of new physical mechanisms and spintronics device.
Effect of Impact Velocity and Angle on Impact Wear Behavior of Zr-4 Alloy Cladding Tube
Authors: Yu Shi-Jia , Hu Yong , Liu Xin , Li Dong-Xing , He Li-Ping , Wang Jun , Cai Zhen-Bing
Published: September 2022

In the pressurized water reactor nuclear power plant, 316L SS chips were captured by the support grid and continued to affect the Zr-4 cladding tube, causing the fuel rods to wear and perforate. In this work, a 60° acute angle cone of 316L SS was used to simulate the cyclic impact of debris on a Zr-4 alloy tube with different initial impact velocities and impact angles. Results showed that increasing the initial impact velocity will generate a wear debris accumulation layer with a wear-reducing effect, but also promote the extension and expansion of fatigue cracks, resulting in the delamination of Zr-4 alloy tubes. The inclination of the impact angle increases the energy loss. The energy loss rate of the 45° impact is as high as 69.68%, of which 78% is generated by the impact-sliding stage. The normal force is mainly responsible for the wear removal and plastic deformation of Zr-4 alloy tubes. Tangential forces cause severe cutting in Zr-4 alloys and pushes the resulting wear debris away from the contact surfaces.
Research on the Springback Behavior of 316LN Stainless Steel in Micro-Scale Bending Processes
Authors: Guo Shubiao , Tian Chenchen , Pan Haitao , Tang Xuefeng , Han Lu , Wang Jilai
Published: September 2022

Hydrogen fuel cells have been used worldwide due to their high energy density and zero emissions. The metallic bipolar plate is the crucial component and has a significant effect on a cell’s efficiency. However, the springback behavior of the metallic bipolar plate will greatly influence its forming accuracy in the micro-scale sheet metal forming process. Therefore, accurate calculation of the springback angle of the micro-scale metallic bipolar plate is urgent but difficult given the state of existing elastoplastic theory. In this paper, a constitutive model that simultaneously considers grain size effect and strain gradient is proposed to analyze micro-scale bending behavior and calculate springback angles. The specialized micro-scale four-point bending tool was designed to better calculate the springback angle and simplify the calculation step. A pure micro-bending experiment on a 316LN stainless steel sheet with a thickness of 0.1 mm was conducted to verify the constitutive model’s accuracy.
Evaluation of Photon Interaction Parameters of Some Antioxidants for Food Irradiation Applications
Authors: Kavaz Yüksel Arzu , Zakaly Hesham M. H. , Ene Antoaneta
Published: September 2022

This study aimed to investigate the interaction parameters of antioxidant molecules in some spices and vegetables with gamma radiation. At first, mass attenuation coefficients (MACs, cm2/g) of gingerol, rosmarinic acid, quercetin, curcumin, eugenol, piperine, allicin, and capsaicin molecules were determined at the photon energies (13–1332 keV) emitted from the radioactive isotopes Am-241, Ba-133, Co-60, and Cs-137 with the help of the EpiXS and WinXCOM programs. The smallest and largest MAC values were found as 1.20 and 8.48 cm2/g at 13 keV and 0.059 and 0.058 cm2/g at 1332 keV for eugenol and allicin, respectively. It was observed that both results support each other. Using the MAC values, the effective atomic number and electron density (Zeff and Neff) values of the molecules were derived. The Zeff values for gingerol and allicin were obtained in the range of 5.79–3.40 and 13.85–4.53, respectively. The variation of the buildup factors of antioxidants in the range of 0.015–15 MeV depending on the chemical composition and penetration depth were also examined. It was noticed that the photon accumulation was the lowest in allicin and the highest in gingerol and eugenol. The results obtained from this study will make an essential contribution to dose calculations in food irradiation studies.
Mechanical Characterization of Glued Laminated Beams Containing Selected Wood Species in the Tension Zone
Authors: Derkowski Adam , Kuliński Marcin , Trociński Adrian , Kawalerczyk Jakub , Mirski Radosław
Published: September 2022

The aim of this study was to determine the mechanical properties of laminated beams containing selected wood species in the tension zone using a four-point bending test. Three beam types were manufactured with respect to the timber used in the tension zone, i.e., beams containing oak or beech timber of I and II quality class and pine timber with no defects (as defects had been removed). The manufactured beams were assessed with respect to bending strength and the modulus of elasticity. The obtained results were compared with the performance of BSH (Industrial beams GL made in Germany—Brettschichtholz) industrial beams. We concluded that beams made from pine timber are an appropriate alternative to spruce beams. The static bending strength of the beams made with hardwood faces was 70% higher than that of beams made with pine wood. All types of beams manufactured in the laboratory met the requirements of at least the GL24c class.
Digital Twin Assistant Active Design and Optimization of Steel Mega-Sub Controlled Structural System under Severe Earthquake Waves
Authors: Wei Zheng , Zhang Xun-An , Sun Feng , Wang William Yi
Published: September 2022

In order to support the best optimized design or strategy based on life-cycle data, the interrelation mechanisms between structure–form and structure–performance should be considered simultaneously and comprehensively besides of the material–property relationship. Here, the structure–property–performance relationship of a designed steel mega-sub controlled structural system (MSCSS) under the reported earthquake waves has been investigated through integrating the finite element simulations and the experimental validations. It can be found that the MSCSS configurations are capable of effectively optimizing the vibration responses with significantly decreased acceleration, which is also much better than the traditional megaframe structure with extra weight. Moreover, if the horizontal connections between the sub- and the megastructures are broken, the displacement of the megastructure will be smaller than that of the substructure. This is because only the vertical connections between the sub- and megastructures work, the larger displacements or the obvious response of the substructures should be caused by the extra weight of the damper on the top floor. It is worth mentioning that the formation of abrupt amplified β of the top floors should be attributed to the sheath effect. Furthermore, the displacement of the substructure is one kind of energy dissipation. Its larger displacement will result in a greater amount of energy dissipation and better performance of the designed configuration. This work supports a digital twin assistant active design and optimization strategy to further improve the control effectiveness of the system and to enhance the mechanical performance of the optimized configuration of MSCSS.
Dissolution of β-C2S Cement Clinker: Part 1 Molecular Dynamics (MD) Approach for Different Crystal Facets
Authors: Salah Uddin Khondakar Mohammad , Izadifar Mohammadreza , Ukrainczyk Neven , Koenders Eduardus , Middendorf Bernhard
Published: September 2022

A major concern in the modern cement industry is considering how to minimize the CO2 footprint. Thus, cements based on belite, an impure clinker mineral (CaO)2SiO2 (C2S in cement chemistry notation), which forms at lower temperatures, is a promising solution to develop eco-efficient and sustainable cement-based materials, used in enormous quantities. The slow reactivity of belite plays a critical role, but the dissolution mechanisms and kinetic rates at the atomistic scale are not known completely yet. This work aims to understand the dissolution behavior of different facets of β-C2S providing missing input data and an upscaling modeling approach to connect the atomistic scale to the sub-micro scale. First, a combined ReaxFF and metadynamics-based molecular dynamic approach are applied to compute the atomistic forward reaction rates (RD) of calcium (Ca) and silicate species of (100) facet of β-C2S considering the influence of crystal facets and crystal defects. To minimize the huge number of atomistic events possibilities, a generalized approach is proposed, based on the systematic removal of nearest neighbors’ crystal sites. This enables us to tabulate data on the forward reaction rates of most important atomistic scenarios, which are needed as input parameters to implement the Kinetic Monte Carlo (KMC) computational upscaling approach. The reason for the higher reactivity of the (100) facet compared to the (010) is explained.
Study on the Shear Behaviour and Fracture Characteristic of Graphene Kirigami Membranes via Molecular Dynamics Simulation
Authors: Gao Yuan , Lu Shuaijie , Chen Weiqiang , Zhang Ziyu , Gong Chen
Published: September 2022

In this study, we aimed to provide systematic and critical research to investigate the shear performance and reveal the corresponding structural response and fracture characteristics of the monolayer GK membrane. The results demonstrate that the kirigami structure significant alters the shear performance of graphene-based sheets. Tuning the porosity by controlling the incision size, pore distribution, and incision direction can effectively adjust the shear strength and elastic modulus of GK membranes. The trade-off of the stress and strain of the GK membrane is critical to its shear behaviour. The microstructural damage processes and failure characteristics further reveal that making more carbon atoms on the GK structure sharing the strain energy is the key to reinforcing the shear performance of membranes. Based on this, we found that adding the shear loading in the direction of perpendicular to the incisions on the GK membrane can significantly improve the shear strength and stiffness of the membrane by 26.2–32.1% and 50.2–75.3% compared to applying shear force parallel to GK incisions. This research not only broadens the understanding of shear properties of monolayer GO membrane but also provides more reference on the fracture characteristics of GK membranes for future manufacturing and applications.
Fatigue Properties and Residual Stresses of Laser-Welded Heat-Resistant Pressure Vessel Steel, Verification on Vessel Model
Authors: Čapek Jiří , Kec Jan , Trojan Karel , Černý Ivo , Ganev Nikolaj , Kolařík Kamil , Němeček Stanislav
Published: September 2022

Most power plants use the Rankine cycle, where the heat supplied to water and steam is converted into mechanical work; therefore, most components have to be made of heat-resistant steel. Sufficient mechanical properties must be ensured for welded pipes to meet stringent requirements. Therefore, laser-welded 5 mm thick heat-resistant pressure vessel steel plates were subjected to various mechanical tests, including high-cycle fatigue tests. The microstructural notches were determined using X-ray diffraction too to determine critical areas that are susceptible to crack initialization and affect the service life. Finally, a functional model of the pressure vessel subsequently verified the results and assumptions. The presented results ensure the transferability of the results to real-life applications and outline the promising application potential of laser welding for producing vessels and pipes from heat-resistant steel in the industry.
Investigation of the Heat Treatment Process and Formation Mechanism of Grain Boundary Serration for GH4795 Superalloy
Authors: Huang Shuo , Zhang Wenyun , Xie Bingchao , Yu Hao , Ning Yongquan , Zhang Beijiang
Published: September 2022

Heat treatments, including solution treatment and isothermal heat treatment, were conducted to investigate the grain boundary serration of GH4975 superalloy. The two different heat treatment processes could both promote the formation of serrated grain boundaries within the present temperature and soaking time ranges, provided that the cooling rates were controlled to be quite slow. The samples subjected to furnace cooling exhibited a more obvious serrated grain boundary morphology by comparison with those subjected to air cooling. The interaction between precipitated phases and grain boundaries was focused to explore the formation mechanisms of serrated grain boundaries within GH4975 superalloy. Heat treatment temperature and soaking time strongly affected the morphology and size of precipitated phases, and consequently influenced the formation of serrated grain boundaries. The directional growth of grain boundary precipitates and its pinning effects on the migration of grain boundaries also affected the grain boundary morphology.
Low Buffer Trapping Effects above 1200 V in Normally off GaN-on-Silicon Field Effect Transistors
Authors: Abid Idriss , Hamdaoui Youssef , Mehta Jash , Derluyn Joff , Medjdoub Farid
Published: September 2022

We report on the fabrication and electrical characterization of AlGaN/GaN normally off transistors on silicon designed for high-voltage operation. The normally off configuration was achieved with a p-gallium nitride (p-GaN) cap layer below the gate, enabling a positive threshold voltage higher than +1 V. The buffer structure was based on AlN/GaN superlattices (SLs), delivering a vertical breakdown voltage close to 1.5 kV with a low leakage current all the way to 1200 V. With the grounded substrate, the hard breakdown voltage transistors at VGS = 0 V is 1.45 kV, corresponding to an outstanding average vertical breakdown field higher than 2.4 MV/cm. High-voltage characterizations revealed a state-of-the-art combination of breakdown voltage at VGS = 0 V together with low buffer electron trapping effects up to 1.4 kV, as assessed by means of substrate ramp measurements.
Genesis of Cambrian Dolomites in the Bachu Area, Tarim Basin, NW China: Constraints from Petrology, Geochemistry, and Fluid Inclusions
Authors: Chen Zhipeng , Yang Yanfei , Dong Caiyuan , Li Ningxi , Wang Pengtao , Zhang Shaohua , Dang Wei , Liao Yun
Published: September 2022

The dolomitization of carbonate rocks has always been a hot topic in the study of the dolomite reservoir. In this study, the genesis of Cambrian dolomite in the Bachu area, Tarim Basin, was assessed through petrographic examinations, isotope compositions (C, O, and Sr), trace and rare earth elements, and fluid inclusion microthermometry. Microscopic analysis revealed three types of dolomites: very fine-crystalline, nonplanar dolomite (D1); fine-crystalline, nonplanar to planar-s dolomite (D2); and medium- to coarse-crystalline, planar-e to planar-s dolomite (D3). D1 dolomite exhibits well-preserved original sedimentary features, such as algal laminae, stromatolite, and evaporite streak, and is characterized by the 87Sr/86Sr value and δ18O value in equilibrium with the coeval seawater, its high Sr and Na content, and its low Mn content. This indicates that D1 dolomite is primarily a penecontemporaneous dolomite in tidal flat or lagoon environments, and its dolomitizing fluid is mainly evaporated mesosaline to penesaline seawater. D2 dolomite shows ghosts of precursor particles; features δ13C values in equilibrium with the coeval seawater, high 87Sr/86Sr values, low Sr content, and positive Eu anomaly; and is widely distributed close to stylolite. This illustrates that D2 dolomite was principally formed by seepage–reflux dolomitization, and is closely related to hydrothermal activity and pressure dissolution. D3 dolomite displays a crystal texture with a cloudy core and compositional zoning, and the original sedimentary fabrics cannot be identified. It has similar δ13C values and REE patterns to the calcite precipitated from coeval seawater, high 87Sr/86Sr values, low Sr contents and high Mn/Sr ratios, which suggests that D3 dolomite is chiefly related to the recrystallization of the precursor dolomite during the deep burial stage, and the deep circular brine provides Mg ions through the fluid–rock reaction. This study shows that the Cambrian dolomite in the Bachu area is mainly formed in the coeval seawater environment during the penecontemporaneous and shallow burial stages, and has extensively suffered from recrystallization and burial diagenesis due to long-term deep burial, which was further strengthened in the fracture-enriched area.
On a Unified Core Characterization Methodology to Support the Systematic Assessment of Rare Earth Elements and Critical Minerals Bearing Unconventional Carbon Ores and Sedimentary Strata
Authors: Montross Scott N. , Bagdonas Davin , Paronish Thomas , Bean Andrew , Gordon Andrew , Creason C. Gabriel , Thomas Burt , Phillips Erin , Britton James , Quillian Scott , Rose Kelly
Published: September 2022

A significant gap exists in our understanding and ability to predict the spatial occurrence and extent of rare earth elements (REE) and certain critical minerals (CM) in sedimentary strata. This is largely due to a lack of existing, systematic, and well-distributed REE and CM samples and analyses in United States sedimentary basins. In addition, the type of sampling and characterization performed to date has generally lacked the resolution and approach required to constrain geologic and geographic heterogeneities typical of subsurface, mineral resources. Here, we describe a robust and systematic method for collecting core scale characterization data that can be applied to studies on the contextual and spatial attributes, the geologic history, and lithostratigraphy of sedimentary basins. The methods were developed using drilled cores from coal bearing sedimentary strata in the Powder River Basin, Wyoming (PRB). The goal of this effort is to create a unified core characterization methodology to guide systematic collection of key data to achieve a foundation of spatially and geologically constrained REEs and CMs. This guidance covers a range of measurement types and methods that are each useful either individually or in combination to support characterization and delineation of REE and CM occurrences. The methods herein, whether used in part or in full, establish a framework to guide consistent acquisition of geological, geochemical, and geospatial datasets that are key to assessing and validating REE and CM occurrences from geologic sources to support future exploration, assessment, and techno-economic related models and analyses.
Mineralogical and Geochemical Implications of Weathering Processes Responsible for Soil Generation in Mănăila Alpine Area (Tulgheş 3 Unit—Eastern Carpathians)
Authors: Sirbu-Radasanu Doina Smaranda , Huzum Ramona , Dumitraş Delia-Georgeta , Stan Cristina Oana
Published: September 2022

In the Mănăila alpine area, the soil layer developed in situ on top of the sericite-schists, which belong to the Tulghes 3 metamorphic unit. The aim of the present work was to determine the degree of soil formation using both mineralogical and geochemical exploration methods. XRD, FTIR and SEM-EDS results showed that the soil constituents were dioctahedral 2:1 minerals, quartz, chlorite, Na-feldspar, rutire and ilmenite. Mainly illite and secondarily mixed-layer minerals were considered to be the most likely minerals resulting from the transformation of sericite and chlorite under acidic alpine conditions. Geochemical modeling inferred the dominance of illite and the presence of smectite as a chlorite alteration product. The weathering indices supported the moderate stage of the soil development agreeing with mineralogical observations. Because of the abundance of sericite and quartz in the parent material, the soil formation was retarded, and its present composition is still related to the bedrocks.
Drimane-Type Sesquiterpenoids Derived from the Tropical Basidiomycetes Perenniporia centrali-africana and Cerrena sp. nov
Authors: Pathompong Paomephan , Pfütze Sebastian , Surup Frank , Boonpratuang Thitiya , Choeyklin Rattaket , Matasyoh Josphat C. , Decock Cony , Stadler Marc , Boonchird Chuenchit
Published: September 2022

Five new drimane-type sesquiterpenoids were isolated from cultures of the tropical basidiomycetes, Perenniporia centrali-africana (originating from Kenya) and Cerrena sp. nov. (originating from Thailand). A new pereniporin A derivative (1), a new drimane-type sesquiterpene lactam (2), and the new 6,7-Dehydro-isodrimenediol (3) were isolated from P. centrali-africana. In parallel, the two new drimane-type sesquiterpene lactams 5 and 6 were isolated together with known isodrimenediol (4) from Cerrena sp. This is the first report of drimane-type sesquiterpene lactams from basidiomycetes. The structures were elucidated based on 1D and 2D nuclear magnetic resonance (NMR) spectroscopic data, in combination with high-resolution electrospray mass spectrometric (HR-ESIMS) data. The compounds were devoid of significant antimicrobial and cytotoxic activities.
Isolation, Characterization and Pharmacological Investigations of a New Phenolic Compound along with Four Others Firstly Reported Phytochemicals from Glycosmis cyanocarpa (Blume) Spreng
Authors: Ashrafi Sania , Alam Safaet , Emon Nazim Uddin , Ahsan Monira
Published: September 2022

Plants are serving the mankind with important bioactive phytochemicals from the very ancient ages to develop novel therapeutics against different disease states. Glycosmis cyanocarpa (Blume) Spreng is a plant from the Rutaceae family and a very less explored species from the Glycosmis genus. Thus, this present study was intended to present the chemical and biological investigation of Glycosmis cyanocarpa (Blume) Spreng. The chemical investigation resulted in the isolation of one new phenolic compound to the best of our knowledge which is (4-(3-hydroxy-2-methylpropyl)-2-methoxyphenol) (1) along with four known compounds that are isolated for the first time from this species- 3-methyl-1H-indole (2), Tri-transpoly-cis prenol-12 (3), Stigmasterol (4) and β-sitosterol (5). Their chemical structures were elucidated based on extensive spectroscopic methods, including 1D and 2D NMR, and comparison with the available literature data. Isolated phytochemicals were further investigated to unveil their antioxidant properties with IC50 values (ranged from 9.97–75.48 µg/mL), cytotoxicity with LC50 values (ranged from 1.02–1.92 µg/mL), and antibacterial properties against some selected Gram (+) ve and Gram (−) ve bacteria. Among the compounds, 3-methyl-1H-indole (2) was found to be the most active against Staphylococcus aureus. Moreover, the phenolic compound (1) and the alkaloid (2) revealed the highest antioxidant (9.97 µg/mL) and cytotoxic activities (1.02 µg/mL), respectively. Thus, the isolation of these bioactive phytochemicals from the plant revealed a new perception in the study arena of drug discovery and the findings may ease the development and discovery of novel therapeutics. Further investigations are still recommended to understand their exact molecular mechanism and toxicological impact.
A Modeling and Analysis Study Reveals That CaMKII in Synaptic Plasticity Is a Dominant Affecter in CaM Systems in a T286 Phosphorylation-Dependent Manner
Authors: Stevens-Bullmore Hamish , Kulasiri Don , Samarasinghe Sandhya
Published: September 2022

NMDAR-dependent synaptic plasticity in the hippocampus consists of two opposing forces: long-term potentiation (LTP), which strengthens synapses and long-term depression (LTD), which weakens synapses. LTP and LTD are associated with memory formation and loss, respectively. Synaptic plasticity is controlled at a molecular level by Ca2+-mediated protein signaling. Here, Ca2+ binds the protein, calmodulin (CaM), which modulates synaptic plasticity in both directions. This is because Ca2+-bound CaM activates both LTD-and LTP-inducing proteins. Understanding how CaM responds to Ca2+ signaling and how this translates into synaptic plasticity is therefore important to understanding synaptic plasticity induction. In this paper, CaM activation by Ca2+ and calmodulin binding to downstream proteins was mathematically modeled using differential equations. Simulations were monitored with and without theoretical knockouts and, global sensitivity analyses were performed to determine how Ca2+/CaM signaling occurred at various Ca2+ signals when CaM levels were limiting. At elevated stimulations, the total CaM pool rapidly bound to its protein binding targets which regulate both LTP and LTD. This was followed by CaM becoming redistributed from low-affinity to high-affinity binding targets. Specifically, CaM was redistributed away from LTD-inducing proteins to bind the high-affinity LTP-inducing protein, calmodulin-dependent kinase II (CaMKII). In this way, CaMKII acted as a dominant affecter and repressed activation of opposing CaM-binding protein targets. The model thereby showed a novel form of CaM signaling by which the two opposing pathways crosstalk indirectly. The model also found that CaMKII can repress cAMP production by repressing CaM-regulated proteins, which catalyze cAMP production. The model also found that at low Ca2+ stimulation levels, typical of LTD induction, CaM signaling was unstable and is therefore unlikely to alone be enough to induce synaptic depression. Overall, this paper demonstrates how limiting levels of CaM may be a fundamental aspect of Ca2+ regulated signaling which allows crosstalk among proteins without requiring directly interaction.
Cytotoxic Assessment of 3,3-Dichloro-β-Lactams Prepared through Microwave-Assisted Benzylic C-H Activation from Benzyl-Tethered Trichloroacetamides Catalyzed by RuCl2(PPh3)3
Authors: Diaba Faïza , Sandor Alexandra G. , Morán María del Carmen
Published: September 2022

Natural and synthetic β-lactam derivatives constitute an interesting class of compounds due to their diverse biological activity. Mostly used as antibiotics, they were also found to have antitubercular, anticancer and antidiabetic activities, among others. In this investigation, six new 3,3-dichloro-β-lactams prepared in a previous work were evaluated for their hemolytic and cytotoxic properties. The results showed that the proposed compounds have non-hemolytic properties and exhibited an interesting cytotoxic activity toward squamous cell carcinoma (A431 cell line), which was highly dependent on the structure and concentration of these β-lactams. Among the molecules tested, 2b was the most cytotoxic, with the lowest IC50 values (30–47 µg/mL) and a promising selectivity against the tumor cells compared with non-tumoral cells.
Indane-1,3-Dione: From Synthetic Strategies to Applications
Authors: Pigot Corentin , Brunel Damien , Dumur Frédéric
Published: September 2022

Indane-1,3-dione is a versatile building block used in numerous applications ranging from biosensing, bioactivity, bioimaging to electronics or photopolymerization. In this review, an overview of the different chemical reactions enabling access to this scaffold but also to the most common derivatives of indane-1,3-dione are presented. Parallel to this, the different applications in which indane-1,3-dione-based structures have been used are also presented, evidencing the versatility of this structure.
Effect of pH on the Redox and Sorption Properties of Native and Phosphorylated Starches
Authors: Dyrek Krystyna , Wenda Elżbieta , Bidzińska Ewa , Kruczała Krzysztof
Published: September 2022

Starch is a common biopolymer that can be used for removing heavy metal ions from aqueous solutions. A valuable property of starch is its functional diversity, which can be enhanced by chemical modification. Hydroxyl groups enclosed in the starch and formed during hydrolysis act as reducing agents of Cr(VI). The sorption properties of native starch depend mainly on the presence of carboxyl groups formed during redox processes and basic centers created during acid hydrolysis, while the superiority of phosphorylated starch is related to the presence of phosphate groups binding Cr(III) ions. The effectiveness of starch depends on a series of equilibria established in its aqueous suspension and chromate ions solution, where the pH is the driving force for these processes. In this article, a systematic discussion of pH changes being the consequence of chemical reactions unraveling the extraordinary functionalities of starch was given. It also explained the influence of establishing equilibria and chemical modifications of starch on the efficiency of chromium ion removal. This allowed for the development of a comprehensive mechanism for the interaction of Cr(VI) and Cr(III) ions with native and phosphorylated starch.
Separation of Mandelic Acid by a Reactive Extraction Method Using Tertiary Amine in Different Organic Diluents
Authors: Kiriş Barış , Aşçı Yavuz Selim , Zahoor Muhammad , Hassan Syed Shams ul , Bungau Simona
Published: September 2022

Mandelic acid is a valuable chemical that is commonly used in the synthesis of various drugs, in antibacterial products, and as a skin care agent in cosmetics. As it is an important chemical, various methods are used to synthesize and extract this compound. However, the yields of the used processes is not significant. A dilute aqueous solution is obtained when using several production methods, such as a fermentation, etc. In this study, the reactive extraction of mandelic acid from aqueous solutions using tri-n-octylamine extractant at 298.15 K was investigated. Dimethyl phthalate (DMP), methyl isobutyl ketone (MIBK), 2-octanone, 1-octanol, n-pentane, octyl acetate, and toluene were used as diluents. The batch extraction results of the mandelic acid experiments were obtained for the development of a process design. Calculations of the loading factor (Z), distribution coefficient (D), and extraction efficiency (E%) were based on the experimental data. The highest separation yield was obtained as 98.13% for 0.458 mol.L−1 of tri-n-octylamine concentration in DMP. The overall extraction constants were analyzed for the complex of acid-amine by the Bizek approach, including K11, K12, and K23.
Formate Dehydrogenase Mimics as Catalysts for Carbon Dioxide Reduction
Authors: Fogeron Thibault , Li Yun , Fontecave Marc
Published: September 2022

Formate dehydrogenases (FDH) reversibly catalyze the interconversion of CO2 to formate. They belong to the family of molybdenum and tungsten-dependent oxidoreductases. For several decades, scientists have been synthesizing structural and functional model complexes inspired by these enzymes. These studies not only allow for finding certain efficient catalysts but also in some cases to better understand the functioning of the enzymes. However, FDH models for catalytic CO2 reduction are less studied compared to the oxygen atom transfer (OAT) reaction. Herein, we present recent results of structural and functional models of FDH.
New Pregnane Glycosides from Mandevilla dardanoi and Their Anti-Inflammatory Activity
Authors: Lins Francisca S. V. , de Souza Thalisson A. , Opretzka Luiza C. F. , e Silva Joanda P. R. , Pereira Laiane C. O. , Abreu Lucas S. , Pinheiro Anderson A. V. , dos Santos George L. D. , do Nascimento Yuri M. , de Melo José Iranildo Miranda , Braz-Filho Raimundo , Villarreal Cristiane F. , da Silva Marcelo S. , Tavares Josean F.
Published: September 2022

Mandevilla Lindl. is an important genus of the Apocynaceae family, not only as ornamental plants but also for its medicinal uses. In Brazil, Mandevilla species are indicated to treat asthma and skin infections, their anti-inflammatory potential and wound healing properties are also reported in the literature. Concerning their chemical composition, this group of plants is a conspicuous producer of pregnane glycosides. Mandevilla dardanoi is an endemic species from the Brazilian semiarid region not studied by any phytochemical methods. In view of the medicinal potential of Mandevilla species, this study aimed to isolate new pregnane glycosides from M. dardanoi. To achieve this main goal, modern chromatography techniques were employed. Five new pregnane glycosides, dardanols A-E, were isolated from the roots of M. dardanoi by HPLC. Their structures were determined using extensive 1D and 2D-NMR and mass spectrometry (MSn and HRESIMS) data. The cytotoxicity and the anti-inflammatory potential of these compounds were evaluated. The first was evaluated by measuring proinflammatory cytokines and nitric oxide production by stimulated macrophages. Dardanols were able to inhibit the production of nitric oxide and reduce IL-1β and TNF-α. The current work demonstrates the chemodiversity of Brazilian semiarid species and contributes to amplifying knowledge about the biological potential of the Mandevilla genus.
Bioactive Coatings Based on Nanostructured TiO2 Modified with Noble Metal Nanoparticles and Lysozyme for Ti Dental Implants
Authors: Chifor Emilian , Bordeianu Ion , Anastasescu Crina , Calderon-Moreno Jose Maria , Bratan Veronica , Eftemie Diana-Ioana , Anastasescu Mihai , Preda Silviu , Plavan Gabriel , Pelinescu Diana , Ionescu Robertina , Stoica Ileana , Zaharescu Maria , Balint Ioan
Published: September 2022

This work presents the synthesis of nanostructured TiO2 modified with noble metal nanoparticles (Au, Ag) and lysozyme and coated on titanium foil. Moreover, the specific structural and functional properties of the resulting inorganic and hybrid materials were explored. The purpose of this study was to identify the key parameters for developing engineered coatings on titanium foil appropriate for efficient dental implants with intrinsic antibacterial activity. TiO2 nanoparticles obtained using the sol–gel method were deposited on Ti foil and modified with Au/Ag nanoparticles. Morphological and structural investigations (scanning electron and atomic force microscopies, X-ray diffraction, photoluminescence, and UV–Vis spectroscopies) were carried out for the characterization of the resulting inorganic coatings. In order to modify their antibacterial activity, which is essential for safe dental implants, the following aspects were investigated: (a) singlet oxygen (1O2) generation by inorganic coatings exposed to visible light irradiation; (b) the antibacterial behavior emphasized by titania-based coatings deposited on titanium foil (TiO2/Ti foil; Au–TiO2/Ti foil, Ag–TiO2/Ti foil); (c) the lysozyme bioactivity on the microbial substrate (Micrococcus lysodeicticus) after its adsorption on inorganic surfaces (Lys/TiO2/Ti foil; Lys/Au–TiO2/Ti foil, Lys/Ag–TiO2/Ti foil); (d) the enzymatic activity of the above-mentioned hybrids materials for the hydrolysis reaction of a synthetic organic substrate usually used for monitoring the lysozyme biocatalytic activity, namely, 4-Methylumbelliferyl β-D-N,N′,N″-triacetylchitotrioside [4-MU-β- (GlcNAc)3]. This was evaluated by identifying the presence of a fluorescent reaction product, 7-hydroxy-4-metyl coumarin (4-methylumbelliferone).