Molecular simulation study of the microstructures and properties of pyridinium ionic liquid[HPy][BF_(4)]mixed with acetonitrile

The microstructures and thermodynamic properties of mixed systems comprising pyridinium ionic liquid[HPy][BF_(4)]and acetonitrile at different mole fractions were studied using molecular dynamics simulation in this work.The following properties were determined:density,self-diffusion coefficient,excess molar volume,and radial distribution function.The results show that with an increase in the mole fraction of[HPy][BF_(4)],the self-diffusion coefficient decreases.Additionally,the excess molar volume initially decreases,reaches a minimum,and then increases.The rules of radial distribution functions(RDFs)of characteristic atoms are different.With increasing the mole fraction of[HPy][BF_(4)],the first peak of the RDFs of HA1-F decreases,while that of CT6-CT6 rises at first and then decreases.This indicates that the solvent molecules affect the polar and non-polar regions of[HPy][BF_(4)]differently.

Research progress of permanent ferrite magnet materials

Permanent ferrite magnet materials are extensively employed due to their exceptional magnetic properties and cost-effectiveness.The fast development in electromobile and household appliance industries contributes to a new progress in permanent ferrite materials.This paper reviews the deveolpement and progress of permanent ferrite magnet industry in recent years.The emergence of new raw material,the advancement of perparation methods and manufacturing techniques,and the potential applications of permanent ferrite materials are introduced and discussed.Specifically,nanocrystallization plays a crucial role in achieving high performance at a low cost and reducing reliance on rare earth resources,and therefore it could be a promising development trendency.

Effect of wire diameter compression ratio on drawing deformation of micro copper wire

A crystal plasticity finite element model was developed for the drawing deformation of pure copper micro wire,based on rate-dependent crystal plasticity theory.The impact of wire diameter compression ratio on the micro-mechanical deformation behavior during the wire drawing process was investigated.Results indicate that the internal deformation and slip of the drawn wire are unevenly distributed,forming distinct slip and non-slip zones.Additionally,horizontal strain concentration bands develop within the drawn wire.As the wire diameter compression ratio increases,the strength of the slip systems and the extent of slip zones inside the deformation zone also increase.However,the fluctuating stress state,induced by contact pressure and frictional stress,results in a rough and uneven wire surface and diminishes the stability of the drawing process.

A Hypothesis Regarding the Origin of Additional Surface Acidity in Solid Complexes with Same Metal Cations

Based on the criteria for additional surface acidity generation in composite oxides and composite fluorides proposed by Tanabe and Kemnitz et al.A hypothesis for the origin of additional surface acidity in solid composites with the same metal cations is proposed.The surface acidsites of We analyze three types of solid composite systems,that is,CrF_(3)/Cr_(2)O_(3),MgF_(2)/MgO,and ZnF_(2)/ZnO,is systematically analyzed,which agrees with experimental results.Accordingly,the origin of additional surface acidity in these solid composites is reasonably explained,and the types of acidic sites are also predicted.

Global stability coefficient of large underground caverns under static loading and earthquake wave condition

Underground energy and resource development,deep underground energy storage and other projects involve the global stability of multiple interconnected cavern groups under internal and external dynamic disturbances.An evaluation method of the global stability coefficient of underground caverns based on static overload and dynamic overload was proposed.Firstly,the global failure criterion for caverns was defined based on its band connection of plastic-strain between multi-caverns.Then,overloading calculation of the boundary geostress and seismic intensity on the caverns model was carried out,and the critical unstable state of multi-caverns can be identified,if the plastic-strain band appeared between caverns during these overloading processes.Thus,the global stability coefficient for the multi-caverns under static loading and earthquake was obtained based on the corresponding overloading coefficient.Practical analysis for the Yingliangbao(YLB)hydraulic caverns indicated that this method can not only effectively obtain the global stability coefficient of caverns under static and dynamic earthquake conditions,but also identify the caverns’high-risk zone of local instability through localized plastic strain of surrounding rock.This study can provide some reference for the layout design and seismic optimization of underground cavern group.

Investigation of bioactivity and biodegradability of Mg-bioceramic implants:An in vitro study for biomedical applications

In this study,Mg-based composites,by the addition of ZnO,Ca_(2)ZnSi_(2)O_(7),Ca_(2)MgSi_(2)O_(7),and CaSiO_(3)as bioactive agents,were fabricated using friction stir processing.The microstructure and in vitro assessment of bioactivity,biodegradation rate,and corrosion behavior of the resultant composites were investigated in simulated body fluid(SBF).The results showed that during the immersion of composites in SBF for 28 d,due to the release of Ca^(2+)and PO_(4)^(3-)ions,hydroxyapatite(HA)crystals with cauliflower shaped morphology were deposited on the surface of composites,confirming good bioactivity of composites.In addition,due to the uniform distribution of bioceramic powders throughout Mg matrix,grain refinement of the Mg matrix,and uniform redistribution of secondary phase particles,the polarization resistance increased,and the biodegradation rate of composites significantly reduced compared to monolithic Mg matrix.The polarization corrosion resistance of Mg-ZnO increased from 0.216 to 2.499 kΩ/cm^(2)compared to monolithic Mg alloy.Additionally,Mg-ZnO composite with the weight loss of 0.0217 g after 28 d immersion showed lower weight loss compared to other samples with increasing immersion time.Moreover,Mg-ZnO composite with the biodegradation rate of 37.71 mm/a exhibited lower biodegradation rate compared to other samples with increasing immersion time.

CFD modeling of gas−liquid flow phenomenon in lead smelting oxygen-enriched side-blown furnace

A validated numerical model was established to simulate gas−liquid flow behaviors in the oxygen-enriched side-blown bath furnace.This model included the slip velocity between phases and the gas thermal expansion effect.Its modeling results were verified with theoretical correlations and experiments,and the nozzle-eroded states in practice were also involved in the analysis.Through comparison,it is confirmed that the thermal expansion effect influences the flow pattern significantly,which may lead to the backward motion of airflow and create a potential risk to production safety.Consequently,the influences of air injection velocity and furnace width on airflow behavior were investigated to provide operating and design guidance.It is found that the thin layer melt,which avoids high-rate oxygen airflow eroding nozzles,shrinks as the injection velocity increases,but safety can be guaranteed when the velocity ranges from 175 to 275 m/s.Moreover,the isoline patterns and heights of thin layers change slightly when the furnace width increases from 2.2 to 2.8 m,indicating that the furnace width shows a limited influence on production safety.

Design and synthesis of two coordination polymers for the rapid detection of ciprofloxacin based on triphenylpolycarboxylic acid ligands

Two coordination polymers were synthesized by hydrothermal reaction,namely,[Cd(H_(3)cpbda)(2,2′‑bipy)(H_(2)O)]_(n)(1)and[Mn(H_(3)cpbda)(phen)(H_(2)O)]_(n)(2),where H_(5)cpbda=5,5′‑[(5‑carboxy‑1,3‑phenyl)bis(oxy)]triisophthalic acid,2,2′‑bipy=2,2′‑bipyridine,phen=1,10‑phenanthroline.The two complexes were characterized by single‑crystal X‑ray diffraction,powder diffraction,infrared spectroscopy,and thermogravimetric analysis.Complexes 1 and 2 are“V”‑shaped 1D chains,and the molecules form 2D(1)and 3D framework(2)structures through weakπ…πstacking.Furthermore,complex 1 was dispersed in an aqueous solution and its fluorescence intensity demonstrated excellent stability.Complex 1 can specifically detect ciprofloxacin in urine with a detection limit of 1.91×10^(-8)mol·L^(-1).CCDC:2359498,1;2359499,2.

Remote electron effects andπ-πinteractions ofα-diimine nickel complexes

The seminal report ofα-diimine palladium and nickel catalysts in 1995 represented a major breakthrough in the preparation of functionalized polyolefin materials.Owing to the high abundance and low cost of nickel,nickel-based catalysts have great application prospects in the industrialization process of olefin coordination polymerization.In this work,various N-aryl substituents with different electronic effects were synthesized and introduced intoα-diimine ligands.The aspreparedα-diimine nickel catalysts showed high polymerization activity(0.9×10^(7)–3.0×10^(7)g·mol^(−1)·h^(−1))in ethylene polymerization,generating polyethylene products with adjustable molecular weights(Mn values:7.4×10^(4)–146.9×10^(4)g·mol^(−1))and branching densities(31/1000 C–68/1000 C).The resulting polyethylene products showed excellent mechanical properties,with high tensile strength(up to 25.0 MPa)and high strain at break values(up to 3890%).The copolymerization of ethylene and polar monomers can also be achieved by these nicekel complexes,ultimately preparing functionalized polyolefins.

Mechanical heterogeneity characterization of coal materials based on nano-indentation experiments

To investigate the complex macro-mechanical properties of coal from a micro-mechanical perspective,we have conducted a series of micro-mechanical experiments on coal using a nano-indentation instrument.These experiments were conducted under both dynamic and static loading conditions,allowing us to gather the micro-mechanical parameters of coal for further analysis of its micro-mechanical heterogeneity using the box counting statistical method and the Weibull model.The research findings indicate that the load–displacement curves of the coal mass under the two different loading modes exhibit noticeable discreteness.This can be attributed to the stress concentration phenomenon caused by variations in the mechanical properties of the micro-units during the loading process of the coal mass.Consequently,there are significant fluctuations in the micro-mechanical parameters of the coal mass.Moreover,the mechanical heterogeneity of the coal at the nanoscale was confirmed based on the calculation results of the standard deviation coefficient and Weibull modulus of the coal body’s micromechanical parameters.These results reveal the influence of microstructural defects and minerals on the uniformity of the stress field distribution within the loaded coal body,as well as on the ductility characteristics of the micro-defect structure.Furthermore,there is a pronounced heterogeneity in the micromechanical parameters.Furthermore,we have established a relationship between the macro and micro elastic modulus of coal by applying the Mori-Tanaka homogenization method.This relationship holds great significance for revealing the micro-mechanical failure mechanism of coal.

论南下高僧及其对美学、文学发展的影响

论南下高僧及其对美学、文学发展的影响钟仕伦自公元３１７年至５８９年，中国历史进入南北分裂的时期。南北对峙，从地域上讲，传统文化被割裂了，各自形成不同的学风和不同的审美意识，总体上呈现出北重气质、南贵清绪的美学思潮。但是，对峙隔绝只是暂时的和相对的，而...

Modulating NH_(2)Lewis Basicity in CTF-NH_(2)through Donor-Acceptor Groups for Optimizing Photocatalytic Water Splitting

Photocatalytic water splitting(PWS)provides an optimal approach for the sustainable production of green hydrogen.NH_(2)-modified covalent triazine frameworks(CTFs-NH_(2))hold potential in PWS due to robust light uptake,optimal charge separation,and considerable redox potential.However,the high surface reaction barriers hinder the efficiency of PWS owing to the conversion difficulty of intermediate products.Modulating the Lewis basicity of NH_(2)on CTFs offers a feasible route for addressing this challenge.In this work,electron-donating ethyl(C_(2)F_(5))and electronwithdrawing 5-fluoroethyl groups(C_(2)F_(5))are introduced at the para position of amine groups,producing C_(2)F_(5)-CTF-NH_(2)and C_(2)F_(5)-CTF-NH_(2),to adjust the Lewis basicity of CTF-NH_(2).Through DFT calculations,the optical properties,excited states,electronic structures,dipole moments,and surface reaction processes of the CTF-NH_(2),C_(2)F_(5)-CTF-NH_(2)and C_(2)F_(5)-CTF-NH_(2)are simulated.The results indicate that the electron-withdrawing C_(2)F_(5)group can decrease the electron density and Lewis basicity on NH_(2),thereby lowering the energy barriers for hydrogen and oxygen evolution reactions,effectively ameliorating the PWS efficiency of CTF-NH_(2).This work unveils an innovative approach for donor-acceptor-regulated CTFs for the application of PWS.

Syntheses,structures,and properties of three coordination polymers based on 5⁃ethylpyridine⁃2,3⁃dicarboxylic acid and N⁃containing ligands

Three coordination polymers[Mn(epda)(2,2'⁃bipy)(H_(2)O)](1),[Mn(epda)(phen)](2),and[Co_(2)(epda)2(bpe)2(H_(2)O)_(4)]·5H_(2)O(3)(H2epda=5⁃ethyl⁃pyridine⁃2,3⁃dicarboxylic acid,2,2'⁃bipy=2,2'⁃bipyridine,phen=phenanthroline,bpe=1,2⁃bis(4⁃pyridyl)ethylene)were synthesized by solvothermal reactions and characterized by single⁃crystal X⁃ray diffraction,thermogravimetric analyses,IR spectroscopy and elemental analysis.1 displays a 1D chain struc⁃ture,and these chains are joined by O-H…O hydrogen bonding andπ⁃πstacking interactions to generate a 2D layer structure.2 displays a 2D layer structure,and adjacent layers are generated 3D architecture throughπ⁃πstacking interactions.3 displays a 1D chain structure,and adjacent chains are generated double layer structure through O-H…O hydrogen bonding.The fluorescent properties of 1 and 3 indicate that they can potentially be used as a luminescent sensor.1 was highly selective and sensitive towards o⁃nitrophenol through different detection mechanisms,however,3 was highly selective and sensitive towards 2,4,6⁃trinitrophenol.In addition,the magnetic behavior of 2 has also been investigated.CCDC:2172533,1,2355773,2,2355774,3.

Fabrication and anti-corrosion performance of superhydrophobic silane film on sintered NdFeB

An eco-friendly superhydrophobic protective film(DTMS/TEOS silane film)was fabricated on sintered NdFeB substrate through the utilization of electrochemically assisted deposition technology.The structure,properties,and film-forming mechanism of dodecyltrime-thoxysilane(DTMS)/tetraethoxysilane(TEOS)silane films were comprehensively analyzed using Fourier transform infrared spectroscopy(FT-IR),scanning electron microscopy(SEM),X-ray photoelectron spectroscopy(XPS),potentiodynamic polarization curves and electrochemical impedance spectroscopy(EIS).Based on the test results,it can be determined that this film has a superhydrophobic property with a hydrophobicity angle of 152°.This special property can be attributed to the long alkyl chains in the DTMS molecule,the rough morphology,and the low surface energy of the DTMS/TEOS silane film.The surface of sintered NdFeB is coated with a layered three-dimensional network silane film that forms through the condensation of silanol substances.This film provides excellent corrosion resistance to the sintered NdFeB substrate,reducing its corrosion current density to 2.02×10~(-6)A/cm~2.Moreover,the impact of film on the magnetic characteristics of sintered NdFeB was assessed and found to be minimal.

TPOL triggers apoptosis with mitochondrial injury through activating a ROS-dependent p53/p21/p27/Rb/Bax/Cyto C/caspase-mediated signaling

AIM:To explore the influence of ethyl(2,4,6-trimethylbenzoyl)phenylphosphinate(TPOL)on cell apoptosis and its potential mechanism.METHODS:HEK293T cells sensitive to TPOL were treated with different concentrations of TPOL with or without exposure to light radiation,before treatment with various inhibitors,N-acetyl-Lcysteine(NAC),pifithrin-αand Z-DVED-FMK.Cell viability was measured by CCK-8 assay.Annexin V/propidium iodide staining was used to count the number of apoptotic cells.DCFH-DA staining was used to detect reactive oxygen species(ROS)levels,and JC-1 staining was used to assess mitochondrial membrane potential by flow cytometry.The expression of apoptosis-related proteins and cell cycle-regulated molecules was measured by Western blot.RESULTS:TPOL enhanced the apoptosis of HEK293T cells in a dose-dependent manner(P<0.05),with a decrease in Bcl-2 and increases in Bax and cytochrome C(Cyto C),followed by up-regulation of activated caspase-9 and caspase-3,and the cleavage of PARP(P<0.05).The TPOL-enhanced cleavage of caspase-3 and PARP was rescued by Z-DVED-FMK(P<0.01).TPOL also led to a rapid increase in ROS,a reduction in mitochondrial membrane potential,and the release of Cyto C(P<0.01),all of which could be reversed by the ROS scavenger NAC.Moreover,the TPOL-caused alterations in p21,p27,Rb,and CDK2 were also recovered by the p53 inhibitor pifithrin-α(P<0.05).The TPOL-induced changes in Bax,Bcl-2,cleaved caspase-9,activated caspase-3,and cleaved PARP were subsequently rescued by pretreatment with pifithrin-α(P<0.05).CONCLUSION:TPOL can induce cellular apoptosis with ROS-mediated mitochondrial membrane damage through the activation of a ROS-dependent p53/p21/p27/Rb/Bax/Cyto C/caspase-mediated signal axis.

Chest CT quantitative parameters in patients with acute exacerbation of chronic obstructive pulmonary disease:Correlations with blood eosinophil level

Objective To observe the correlations of chest CT quantitative parameters in patients with acute exacerbation of chronic obstructive pulmonary disease(AECOPD)with blood eosinophil(EOS)level.Methods Chest CT data of 162 AECOPD patients with elevated eosinophils were retrospectively analyzed.The patients were divided into low EOS group(n=105)and high EOS group(n=57)according to the absolute counting of blood EOS.The quantitative CT parameters,including the number of whole lung bronchi and the volume of blood vessels,low-attenuation area percentage(LAA%)of whole lung,of left/right lung and each lobe of lung,as well as the luminal diameter(LD),wall thickness(WT),wall area(WA)and WA percentage of total bronchial cross-section(WA%)of grade 3 to 8 bronchi were compared between groups.Spearman correlations were performed to analyze the correlations of quantitative CT parameters with blood EOS level.Results LAA%of the whole lung,of the left/right lung and each lobe of lung,as well as of the upper lobe of right lung LD grade 4,middle lobe of right lung WT grade 5,upper lobe of right lung WA grade 4,middle lobe of right lung WA grade 5 and lower lobe of left lung WA grade 3 in low EOS group were all higher than those in high EOS group(all P<0.05).Except for the upper lobe of right lung LD grade 4,the above quantitative CT indexes being significant different between groups were all weakly and negatively correlated with blood EOS level(r=-0.335 to-0.164,all P<0.05).Conclusion Chest CT quantitative parameters of AECOPD patients were correlated with blood EOS level,among which LAA%,a part of WT and WA were all weakly negatively correlated with blood EOS level.

Transition metal coordination polymers with flexible dicarboxylate ligand:Synthesis,characterization,and photoluminescence property

Under solvothermal conditions,six new coordination polymers(CPs)[Mn(L)(phen)(H_(2)O)]_(n)(1),[Co(L)(phen)(H_(2)O)]_(n)(2),[Cu(L)(phen)(H_(2)O)]_(n)(3),[Zn_(2)(L)_(2)(phen)2(H_(2)O)]_(n)(4),[Zn(L)(phen)]_(n)(5),and[Cd(L)(phen)2]_(n)(6)were synthesized by reactions of dicarboxylate ligand 2,2'-(1,2-phenylenebis(methylene))bis(sulfanediyl)dinobutyric acid(H_(2)L)and 1,10-phenanthroline(phen)with the corresponding metal salts.Complexes 1-6 have been structurally characterized by single-crystal X-ray diffraction analyses,elemental analysis,IR,thermogravimetric analysis,and powder X-ray diffraction.The structures of 1-6 are 1D chains,which are further connected by hydrogen bonding interac-tions to form 3D supramolecular structures.Among them,1 and 2 are isomorphic with L2-of syn-conformation,while L2-shows anti-conformation in 3-6.In addition,the solid-state photoluminescence property of 4-6 was investigated.

Synthesis,crystal structure and photo-physical properties of tris(4-methyl-2,5-diphenylpyridine)iridium for OLED

Organic light-emitting diodes(OLEDs)have important applications in the field of next-generation displays and lighting,and phosphorescent iridium complexes are an important class of electroluminescent phosphorescent materials.In this paper,Ir(bmppy)_(3),tris(4-methyl-2,5-diphenylpyridine)iridium,was synthesized and elvaluted for photo-physical characteristics.Single crystals suitale for X-ray diffraction(XRD)were grown from a mixture solvent of dichloromethane and absolute ethanol.The composition and structur of Ir(bmppy)_(3)were determined by element analysis,NMR spectra and XRD.The complex crystallizes in the monoclinic symmetry with the space group P21/c with a slightly distorted octahedral configuration.As measured by UV-Visible and photoluminescence spectra,Ir(bmppy)_(3) displays a maximum emission at at 527 nm at ambient temperature,a typical green-emitting profile.The complex has potential for application in the OLED industry.

First-Principles Insights into Pt_(n)/ZnO(0001)Catalyst:Regulation of Metal-Support Interaction through Surface Polarity

Polar surfaces are prevalent in metal oxides,the interactions between surface species with polar surfaces are different from those with non-polar surfaces,a thorough understanding of the interactions is key to regulate the performance of heterogeneous catalysts.In this work,we delve into the interaction of Pt_(n)(n=1-4)with polar ZnO(0001)-Zn and ZnO(0001)-O,and the influence of the surface polarity on the electronic structures and reactivity of Pt_(n)by using density functional theory calculations.The results suggest distinct differences in electronic structures of two exposed terminations,leading to different interactions with Pt_(n).The interaction between Pt_(n)and two terminations not only stabilizes the surface and clusters through polar compensation,but also induces opposite charges on the cluster at two terminations.Remarkably,the Pearson correlation coefficient reveals the interdependency between the electronic states of Pt_(n)and its performance in terms of small molecule adsorption/activation.These observations demonstrate the crucial role of surface polarity in regulating the electronic states and catalytic performance of active sites,and offer a possible design principle for supported catalysts.

Saturation Magnetization and Law of Approach to Saturation for Selfformed Ionic Ferrofluids Based on MnFe2O4 Nanoparticles

The magnetization curves of MnFe2O4 nanoparticles and self-formed ferrofluids based on these particles have been measured at room temperature. The median size of the particles is 13.67 nm. The specific saturation magnetization is less than the theoretical value for the ferrofluids. In the high field range from 5 kOe to 10 kOe, the higher the particle volume fraction is, the steeper the slope of the magnetization curves is when it approaches saturation. The behavior of the saturation magnetization and the law of approach to saturation are due to the presence of self-assembled aggregates of ring-like micelle structures which form in the absence of the magnetic field and field-induced aggregates, respectively. The field-induced aggregates have a dissipative structure, so that at high field, the law of approach to saturation magnetization is different from the one described using Langevin paramagnetism theory. The large particles in the ferrofluids result in apparent hysteresis.