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DFT investigation of half-metallic ferromagnetic rare earth based spinels Mgho_(2)Z_(4)(Z=S,Se)

Journal of Rare Earths 2024年第1期42卷 121-128,I0005页

作者： Maiza Zanib Mumtaz Manzoor n.A.noor M.Waqas Iqbal Mazia Asghar h.h.hegazy A.Laref Department of Physics Riphah International UniversityLahore CampusPakistan Research Centre for Advanced Materials Science King Khalid UniversityP.O.Box 9004AbhaSaudi Arabia Department of Physics Faculty of ScienceKing Khalid UniversityP.O.Box 9004AbhaSaudi Arabia Department of Physics and Astronomy College of ScienceKing Saud UniversityRiyadh11451Saudi Arabia

half-metallic ferromagnetism,mech.nical as well as thermoelectric properties for rare earth-based spinels Mgho_(2)Z_(4)(Z=S,Se)were investigated using density functional theory(DFT).Structural optimization was done with Perdew-Burke-Ehrenzorf(PBE)sol-generalized gradient approximation(GGA)to calculate the lattice constant of both spinels comparable to experimental *** addition,Born stability criteria and negative formation energy show that our studied spinels are also structurally and dynamically stable in the cubic *** ferromagnetic(FM)state stability,we also calculated the energy differences among FM,antiferromagnetic(AFM),and non-magnetic(nM)***,Curie temperatures of ferromagnetic phases were also *** used Trans-Blaha improved BeckeJohnson(TB-mBJ)potential functional for electronics as well as magnetic characteristics,which lead to the consistent explanation of half-metallic ferromagnetism,representing the whole band-occupancy in material with exact detail of density of states(DOS).The stable FM state was examined in spinels due to the exch.nge splitting of ho cation consisting of p-d hybridizations compatible with the result achieved for electronics band structure and ***,spin magnetic moment was explained in terms of anion,cation,and sharing charge on studied *** addition,the calculated thermoelectric properties clearly show that operation range of these systems may be utilized by future experimental works for identifying the potential applications of these systems.

关键词： ho-based spinels DFT simulations Mech.nical parameters Electronic properties hM ferromagnetism Figure of merit

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Characterization of Flame Retardancy and Oil-Water Separation Capacity of Superhydrophobic Silylated Melamine Sponges

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Fluid Dynamics & Materials Processing 2024年第2期20卷 383-400页

作者： Yongch.n Liu ni Qiao Yanli Yang Yanch.n Li Ch.nxiao he Siyang Wang Ch.ngch.ng Liu Ruixia Lei Wang Li wenwen Gao College of Chemistry and Chemical Engineering FLUOBON Pilot Base of Chemical EngineeringLongdong UniversityQingyang745000China Qingyang Solid and hazardous Waste Pollution Prevention and Control Management Center Qingyang745000China Gansu Qingluyuan Environmental Monitoring Co. Ltd.Qingyang745000China School of Chemistry and Chemical Engineering Shanxi Key Laboratory of Low Metamorphic Coal Clean UtilizationYulin UniversityYulin719000China

A silylated melamine sponge(SMS)was prepared by two simple steps,namely,immersion and dehydration of a melamine sponge coated with *** silylated structure of SMS was characterized by FT-IR(Fourier-transform infrared)spectroscopy,SEM(Scanning electron microscopy)and in terms of water contact *** oil-water absorption and separation capacities were measured by FT-IR and UV-visible *** experimental results have shown that oligomeric silanol covalently bonds by Si-n onto the surface of melamine sponge *** has shown superhydrophobicity with a water contact angle exceeding 150°±1°,a better separation efﬁciency with regard to diesel oil(by 99.31%(wt/wt%)in oil-water mixture and even up to 99.99%(wt/wt%)for diesel oil in its saturated aqueous ***,SMS inherited the intrinsicﬂame retardancy of the melamine *** general,SMS has shown superhydrophobicity,high porosity,excellent selectivity,remarkable recyclability,and better absorption capacity for various oils and organic solvents,and a high separation efﬁciency for oil in saturated aqueous solutions.

关键词： Methyltrichlorosilane silylated melamine sponge(SMS) superhydrophobicity absorption capacity oil-water separable efﬁciency ﬂame retardancy

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Langmuir-Schaefer Film Investigation and Density Functional Theory Band Gap Calculations of Calix[n]arene-Para-Aminobenzoic Acid for Drug nanosensor Application

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Journal of Wuh.n University of Technology(Materials Science) 2024年第5期39卷 1311-1318页

作者： WOnG Yeong Yi F L Supian A Radzwan M Musa n F n Abd Karim Department of Physics Sultan Idris Education UniversityTanjong Malim 35900Malaysia Department of Chemistry Sultan Idris Education UniversityTanjong Malim 35900Malaysia

Calix[n]arenes was utilized to detect PABA,the primary sunscreen *** study investigates the interaction of calix[4]arene(C4),calix[6]arene(C6),and PABA using the Langmuir method and first-principle density functional theory(DFT).Using the Langmuir-Schaefer(LS)technique,an ultrath.n film composed of calix[n]arenes and their complexes with PABA was deposited on various *** on the Langmuir study,the PABA molecule was bonded to the lower rims of both C4 and C6 with the host-guest ratio of 1:*** of the LS films formed were th.n characterized by ultravioletvisible spectroscopy(UV-Vis),Fourier-transform infrared spectroscopy(FTIR)and carbon,hydrogen,nitrogen,sulfur elemental analyzer(ChnS).The band gap reduction obtained in the DFT study denotes the charge transfer interaction with promising reactivity between the calix[n]arenes and *** sensing of PABA by C4 and C6 is successful based on the formation of bonding between them due to the hosts’effective trapping *** outcomes of this study could be applied to drug delivery systems for future pharmaceutical and medical applications.

关键词： calix[n]arenes band gap density functional theory Langmuir-Schaefer PABA sensor

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Empirical model for fusion cross sections of Ca-induced reactions

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Ch.nese Physics C 2024年第3期48卷 126-132页

作者： Reddi Rani.L n.Sowmya K.n Sridhar h C.Manjunatha M.M.Armstrong Arasu Department of Physics St.Joseph's College(Autonomous)Affiliated to Bharathidasan UniversityTiruchirappalli620002TNIndia Department of Physics Govt.First.Grade CollegeChikkaballapur-562101KarnatakaIndia Department of Physics Govt.First.Grade CollegeMalur-563160KarnatakaIndia Department of Physics Govt.First.Grade CollegeDevanahalli-562110KarnatakaIndia

A new empirical formula for the astrophysical S-factor has been suggested as a function of the Coulomb interaction parameter,center of mass energy,and barrier *** 22 fusion reactions with ^(40,48)Ca as projectiles were considered for different targets,leading to compound nuclei with atomic and mass numbers varying between 40≤Z≤≤Z≤112 and 88≤A≤27888≤A≤278,*** fusion cross-sections have been estimated using the geometric factor,the Gamow-Sommerfield factor,and the empirical formula for the *** study's findings showed better agreement with those of available experiments wh.n compared to Wong's *** present work leads to a smaller standard deviation value th.n Wong's formula wh.n used to correlate the experimental data of calcium-induced fusion ***'s formula provides a good approximation of fusion cross-sections wh.n the center of mass energy is below the fusion barrier wh.n compared to above the fusion barrier.

关键词： fusion cross-sections Wong formula Gamow-Sommerfield-factor Geometric-factor S-factor

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Endoscopic treatment of biliopancreatic pathology in patients with Whipple's pancreaticoduodenectomy surgical variants: Lessons learned from single-balloon enteroscopy-assisted ERCP

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hepatobiliary & Pancreatic Diseases International 2024年第5期23卷 509-514页

作者： Rodrigo Garcés-Durán Laurent Monino Pierre h Deprez hubert Piessevaux Tom G Moreels Department of Gastroenterology and hepatology Universitécatholique de LouvainCliniques Universitaires Saint-LucAvenue Hippocrates 101200 BrusselsBelgium

Background: Endoscopic treatment of biliopancreatic pathology is challenging due to surgically altered anatomy after Whipple's pancreaticoduodenectomy. This study aimed to evaluate the feasibility and safety of single-balloon enteroscopy-assisted endoscopic retrograde cholangiopancreatography(SBE-ERCP) to treat biliopancreatic pathology in patients with Whipple's pancreaticoduodenectomy surgical variants. Methods: We retrospectively analyzed 106 SBE-ERCP procedures in 46 patients with Whipple's variants. Technical and clinical success rates and adverse events were evaluated. Results: Biliary SBE-ERCP was performed in 34 patients and pancreatic SBE-ERCP in 17, including 5 with both indications. From a total of 106 SBE-ERCP procedures, 76 were biliary indication with technical success rate of 68/76(90%) procedures and clinical success rate of 30/34(88%) patients. Mild adverse event rate was 8/76(11%), without serious adverse events. From a total of 106 SBE-ERCP procedures, 30 were pancreatic indication with technical success rate of 24/30(80%) procedures( P = 0.194 vs. biliary SBEERCP) and clinical success rate of 11/17(65%) patients( P = 0.016 vs. biliary SBE-ERCP). Mild adverse event rate was 6/30(20%)( P = 0.194 vs. biliary SBE-ERCP), without serious adverse events. After SBE-ERCP failure, endoscopic ultrasound-guided drainage, percutaneous drainage and redo surgery were alternative therapeutic options. Conclusions: Biliopancreatic pathology after Whipple's pancreaticoduodenectomy variants can be treated using SBE-ERCP without serious adverse events. Technical and clinical success rates are high for biliary indications, whereas clinical success rate of pancreatic indications is significantly lower. SBE-ERCP can be considered as first-line treatment option in this patient group with surgically altered anatomy.

关键词： Enteroscopy Endoscopic retrograde cholangiopancreatography Pancreaticoduodenectomy Surgically altered anatomy Whipple’s procedure

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A concise review on surface and structural modification of porous zeolite scaffold for enh.nced hydrogen storage

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Ch.nese Journal of Chemical Engineering 2024年第6期70卷 33-53页

作者： B.A.Abdulkadir R.S.R.Mohd Zaki A.T.Abd Wahab S.n.Miskan Anh-Tam nguyen Dai-Viet n.Vo h.D.Setiabudi Centre for Research in Advanced Fluid&Processes Universiti Malaysia Pahang Al-Sultan AbdullahLebuh Persiaran Tun Khalil YaakobGambangPahang 26300Malaysia Faculty of Chemical&Process Engineering Technology Universiti Malaysia Pahang Al-Sultan AbdullahLebuh Persiaran Tun Khalil YaakobGambangPahang 26300Malaysia Center of Excellence for Green Energy and Environmental nanomaterials(CE@GrEEn) Nguyen Tat Thanh University300A Nguyen Tat ThanhDistrict 4Ho Chi Minh City 755414Viet Nam

Investigating zeolites as hydrogen storage scaffolds is imperative due to their porous nature and favorable physicochemical ***,the storage capacity of the unmodified zeolites has been rather unsatisfactory(0.224%-1.082%(mass))compared to its modified ***,the contemporary focus on enh.ncing hydrogen storage capacities has led to significant attention towards the utilization of modified zeolites,with studies exploring surface modifications through physical and chemical treatments,as well as the integration of various active *** enh.nced hydrogen storage properties of zeolites are attributed to the presence of aluminosilicates from alkaline and alkaline-earth metals,resulting in increased storage capacity through interactions with the charge density of these ***,there is a great demand to critically review their role such as well-defined topology,pore structure,good thermal stability,and tunable hydrophilicity in enh.nced hydrogen *** article aimed to critically review the recent research findings based on modified zeolite performance for enh.nced hydrogen *** of the factors affecting the hydrogen storage capacities of zeolites that can affect the rate of reaction and the stability of the adsorbent,like pressure,structure,and morphology were studied,and ***,future perspectives,recommendations,and directions for modified zeolites were discussed.

关键词： Zeolites hydrogen storage Surface modification Adsorption Active metal

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Groundwater vulnerability assessment using a GIS-based DRASTIC method in the Erbil Dumpsite area (Kani Qirzhala), Central Erbil Basin, north Iraq

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Journal of Groundwater Science and Engineering 2024年第1期12卷 16-33页

作者： Masoud h hamed Rebwar n Dara Marios C Kirlas Department of Earth Sciences and Petroleum College of ScienceSalahaddin University-ErbilErbilIraq Department of Petroleum Engineering College of EngineeringKnowledge UniversityErbilIraq Department of Agriculture Faculty of AgricultureForestry and Natural EnvironmentAristotle University of Thessaloniki

Groundwater vulnerability assessment is a crucial step in the efficient management of groundwater resources,especially in areas with intensive anthropogenic activities and groundwater *** the present study,the DRASTIC method was applied using Geographic Information System(GIS)to delineate groundwater vulnerability zones in the Erbil Dumpsite area,Central Erbil Basin,north *** showed that the area was classified into four vulnerability classes:Very low(16.97%),low(27.67%),moderate(36.55%)and high(18.81%).The southern,south-eastern and northern parts of the study area exhibited the highest vulnerability potential,while the central-northern,northern and north-western regions displayed the lowest vulnerability ***,results of the single-parameter sensitivity analysis indicated that amongst the seven DRASTIC parameters,the unsaturated zone and the aquifer media were the most influencing *** conclustion,the correlation of 25 nitrate concentration values with the final vulnerability map,assessed using the Pearson correlation coefficient,yielded a satisfactory result of R=0.72.

关键词： DRASTIC Erbil Iraq Groundwater vulnerability assessment nitrate Pollution Sensitivity analysis

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Study of ZnO nanoparticle-supported clay minerals for electrochemical sensors,photocatalysis,and antioxidant applications

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ChemPhysMater 2024年第1期3卷 83-93页

作者： Mylarappa M n.Raghavendra n.R.Bhumika C.h.Chaithra B.n.nagalaxmi K.n.Shravana Kumara Department of Chemistry Sri Jagadguru Renukacharya College of ScienceArts&CommerceBengaluru 560009India Department of Chemistry East West Institute of TechnologyBengaluru 560091India Department of Chemistry Maharani Lakshmi Ammanni College for WomenBengaluru 560012India

In view of the current study’s demonstration of the synthesis of clay-doped ZnO composites,we present a low-cost method for producing clay-metal oxide(clay/ZnO).Utilizing the solution combustion technique,a composite of clay/ZnO was produced utilizing citric acid as both a fuel and a complexing *** hexagonal unit cell structure of the created clay/ZnO may be seen using XRD *** ZnO-infused clay was visible in FE-SEM micrographs as homogenous,sphere-shaped *** possible involvement of clay/ZnO photocatalytic activity in the UV-induced photodegradation of malachite green dye was *** 90%degradation rate shows the composite’s outstanding photocatalytic degradation *** resulting substance was electrochemically analyzed using a constructed electrode in 0.1 M KOh *** increased its sensor capabilities,which.now include chemical and biomolecule sensors,and it excelled in cyclic voltammetry-based redox potential *** efficiently evaluate chemically synthesized nPs for electrochemical,sensing,and photocatalytic applications,this study intends to create a solution combustion procedure for the synthesis of clay/ZnO nanocomposite using urea as fuel.

关键词： Clay Clay/ZnO Photocatalytic Electrochemical sensors

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Cr-induced fusion reactions to synthesize superheavy elements

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nuclear Science and Techniques 2024年第5期35卷 122-130页

作者： S.Madhu h.C.Manjunatha n.Sowmya B.M.Rajesh L.Seenappa R.S.Susheela Department of Physics R V College of EngineeringBangalore 560074India Visvesvaraya Technological University BelagaviKarnataka 590018India Department of Physics Government First Grade CollegeSrinivasapurKarnataka 563135India Department of Physics Government First Grade CollegeDevanahallyKarnataka 562110India Department of Physics Government First Grade CollegeMulbagalKarnataka 563131India Department of Physics Government First Grade collegeNanjangudOoty RoadMysore 571301India

We investigated ^(50,52-54)Cr-induced fusion reactions for the synthesis of the superheavy element in the 104≤Z≤122 *** cross sections produced in this investigation using ^(54)Cr projectiles were compared with those obtained in prior *** estimated cross sections from this analysis are consistent with the findings of prior *** the current study,the predicted cross section was found to be 42fb at 236 MeV for ^(53)Cr+^(243)Am,23.2 fb at 236 MeV for ^(54)Cr+^(247)Cm,95.6 fb at 240 MeV for ^(53)Cr+248Bk,and 1.33 fb at 242 MeV for ^(53)Cr+***,these projected cross sections with excitation energy and beam energy will be useful in future Cr-induced fusion reaction investigations.

关键词： Fusion cross sections Compound nucleus formation probability Survival probability Evaporation residue cross sections

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Blockade of Rho-associated kinase prevents inhibition of axon regeneration of peripheral nerves induced by anti-ganglioside antibodies

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neural Regeneration Research 2024年第4期19卷 895-899页

作者： Andrés Berardo Cristian R.Bacaglio Bárbara B.Báez Rubén Sambuelli Kazim A.Sheikh Pablo h.h.Lopez Laboratorio de neurobiología Instituto de Investigación Médica Mercedes y Martin Ferreyra(INIMEC)-Consejo Nacional de Investigaciones Cientificas y Técnicas(CONICET)Universidad Nacional de Córdoba Departamento de Química Biológica-Centro de Investigaciones en Química Biológica de Córdoba(CIQUIBIC)-Consejo nacional de Investigaciones Cientificas y Técnicas(COnICET) Facultad de Cs.QuímicasUniversidad Nacional de Córdoba Servicio de Anatomía Patológica Clínica Universitaria Reina FabiolaUniversidad Católica de Córdoba Department of neurology University of Texas Medical School at Houston

Anti-ganglioside antibodies are associated with delayed/poor clinical recovery in Guillain-Barrèsyndrome,mostly related to halted axon ***-linking of cell surface gangliosides by anti-ganglioside antibodies triggers inhibition of nerve repair in in vitro and in vivo paradigms of axon *** effects involve the activation of the small GTPase Rho A/ROCK signaling pathways,which.negatively modulate growth cone cytoskeleton,similarly to well stablished inhibitors of axon regeneration described so *** aim of this work was to perform a proof of concept study to demonstrate the effectiveness of Y-27632,a selective pharmacological inhibitor of ROCK,in a mouse model of axon regeneration of peripheral nerves,where the passive immunization with a monoclonal antibody targeting gangliosides GD1a and GT1b was previously reported to exert a potent inhibitory effect on regeneration of both myelinated and unmyelinated *** results demonstrate a differential sensitivity of myelinated and unmyelinated axons to the pro-regenerative effect of *** with a total dosage of 9 mg/kg of Y-27632 resulted in a complete prevention of anti-GD1a/GT1b monoclonal antibody-mediated inhibition of axon regeneration of unmyelinated fibers to skin and the functional recovery of mech.nical cutaneous *** contrast,the same dose showed toxic effects on the regeneration of myelinated ***,scale down of the dosage of Y-27632 to 5 mg/kg resulted in a significant although.not complete recovery of regenerated myelinated axons exposed to anti-GD1a/GT1b monoclonal antibody in the absence of toxicity in animals exposed to only ***,these findings confirm the in vivo participation of Rho A/ROCK signaling pathways in the molecular mech.nisms associated with the inhibition of axon regeneration induced by anti-GD1a/GT1b monoclonal *** findings open the possibility of therapeutic pharmacological intervention targeting Rho A/R

关键词： anti-ganglioside antibodies anti-glycan antibodies axon regeneration ganglioside Guillain-Barrésyndrome nerve repair ROCK Y-27632

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