Large Eddy Simulation(LES)has been employed for the investigation of supersonic flow characteristics in five ducts with varying cross-sectional geometries.The numerical results reveal that flow channel configurations ...Large Eddy Simulation(LES)has been employed for the investigation of supersonic flow characteristics in five ducts with varying cross-sectional geometries.The numerical results reveal that flow channel configurations exert a considerable influence on the mainstream flow and the near-wall flow behavior.In contrast to straight ducts,square-to-circular and rectangular-to-circular ducts exhibit thicker boundary layers and a greater presence of vortex structures.Given the same inlet area,rectangular-to-circular ducts lead to higher flow drag force and total pressure loss than square-to-circular ducts.Characterized by the substantial flow separation and shock waves,the"S-shaped duct shows significant vertically-asymmetric characteristics.展开更多
Casting experiments and macro-micro numerical simulations were conducted to examine the microstructure characteristics of K439B nickel-based superalloy casting with varying cross-sections during the gravity investment...Casting experiments and macro-micro numerical simulations were conducted to examine the microstructure characteristics of K439B nickel-based superalloy casting with varying cross-sections during the gravity investment casting process.Firstly,microstructure analysis was conducted on the casting using scanning electron microscopy(SEM)and electron backscatter diffraction(EBSD).Subsequently,calculation of the phase diagram and differential scanning calorimetry(DSC)tests were conducted to determine the macro-micro simulation parameters of the K439B alloy,and the cellular automaton finite element(CAFE)method was employed to develop macro-micro modeling of K439B nickel-based superalloy casting with varying cross-sections.The experimental results revealed that the ratio of the average grain area increased from the edge to the center of the sections as the ratio of the cross-sectional area increased.The simulation results indicated that the average grain area increased from 0.885 to 0.956 mm^(2)as the ratio of the cross-sections increased from 6꞉1 to 12꞉1.The experiment and simulation results showed that the grain size became more heterogeneous and the grain shape became more irregular with an increase in the ratio of the cross-sectional area of the casting.CAFE modeling was an effective method to simulate the microstructure evolution of the K439B alloy and ensure the accuracy of the simulation.展开更多
Interest has recently emerged in potential applications of(n,2n)reactions of unstable nuclei.Challenges have arisen because of the scarcity of experimental cross-sectional data.This study aims to predict the(n,2n)reac...Interest has recently emerged in potential applications of(n,2n)reactions of unstable nuclei.Challenges have arisen because of the scarcity of experimental cross-sectional data.This study aims to predict the(n,2n)reaction cross-section of long-lived fission products based on a tensor model.This tensor model is an extension of the collaborative filtering algorithm used for nuclear data.It is based on tensor decomposition and completion to predict(n,2n)reaction cross-sections;the corresponding EXFOR data are applied as training data.The reliability of the proposed tensor model was validated by comparing the calculations with data from EXFOR and different databases.Predictions were made for long-lived fission products such as^(60)Co,^(79)Se,^(93)Zr,^(107)P,^(126)Sn,and^(137)Cs,which provide a predicted energy range to effectively transmute long-lived fission products into shorter-lived or less radioactive isotopes.This method could be a powerful tool for completing(n,2n)reaction cross-sectional data and shows the possibility of selective transmutation of nuclear waste.展开更多
Objective The relationship between non-high-density lipoprotein(NHDL)cholesterol to high-density lipoprotein cholesterol(HDL-C)ratio(NHHR)and stoke remains unknown.This study aimed to evaluate the association between ...Objective The relationship between non-high-density lipoprotein(NHDL)cholesterol to high-density lipoprotein cholesterol(HDL-C)ratio(NHHR)and stoke remains unknown.This study aimed to evaluate the association between the adult NHHR and stroke occurrence in the United States of America(USA).Methods To clarify the relationship between the NHHR and stroke risk,this study used a multivariable logistic regression model and a restricted cubic spline(RCS)model to investigate the association between the NHHR and stroke,and data from the National Health and Nutrition Examination Survey(NHANES)from 2005 to 2018.Subgroup and sensitivity analyses were conducted to test the robustness of the results.Results This study included 29,928 adult participants,of which 1,165 participants had a history of stroke.Logistic regression analysis of variables demonstrated a positive association between NHHR and stroke(OR 1.24,95%CI:1.03-1.50,P=0.026).Compared with the lowest reference group of NHHR,participants in the second,third,and fourth quartile had a significantly increased risk of stroke after full adjustments(OR:1.35,95%CI:1.08-1.69)(OR:1.83,95%CI:1.42-2.36)(OR:2.04,95%CI:1.50-2.79).In the total population,a nonlinear dose-response relationship was observed between the NHHR and stroke risk(P non-linearity=0.002).This association remained significant in several subgroup analyses.Further investigation of the NHHR may enhance our understanding of stroke prevention and treatment.Conclusion Our findings suggest a positive correlation between the NHHR and an increased prevalence of stroke,potentially serving as a novel predictive factor for stroke.Timely intervention and management of the NHHR may effectively mitigate stroke occurrence.Prospective studies are required to validate this association and further explore the underlying biological mechanisms.展开更多
To expand the study on the structures and biological activities of the anthracyclines anticancer drugs and reduce their toxic side effects,the new anthraquinone derivatives,9‑pyridylanthrahydrazone(9‑PAH)and 9,10‑bisp...To expand the study on the structures and biological activities of the anthracyclines anticancer drugs and reduce their toxic side effects,the new anthraquinone derivatives,9‑pyridylanthrahydrazone(9‑PAH)and 9,10‑bispyridylanthrahydrazone(9,10‑PAH)were designed and synthesized.Utilizing 9‑PAH and 9,10‑PAH as promising anticancer ligands,their respective copper complexes,namely[Cu(L1)Cl_(2)]Cl(1)and{[Cu_(4)(μ_(2)‑Cl)_(3)Cl_(4)(9,10‑PAH)_(2)(DMSO)_(2)]Cl_(2)}_(n)(2),were subsequently synthesized,where the new ligand L1 is formed by coupling two 9‑PAH ligands in the coordination reaction.The chemical and crystal structures of 1 and 2 were elucidated by IR,MS,elemental analysis,and single‑crystal X‑ray diffraction.Complex 1 forms a mononuclear structure.L1 coordinates with Cu through its three N atoms,together with two Cl atoms,to form a five‑coordinated square pyramidal geometry.Complex 2 constitutes a polymeric structure,wherein each structural unit centrosymmetrically encompasses two five‑coordinated binuclear copper complexes(Cu1,Cu2)of 9,10‑PAH,with similar square pyramidal geometry.A chlorine atom(Cl_(2)),located at the symmetry center,bridges Cu1 and Cu1A to connect the two binuclear copper structures.Meanwhile,the two five‑coordinated Cu2 atoms symmetrically bridge the adjacent structural units via one coordinated Cl atom,respectively,thus forming a 1D chain‑like polymeric structure.In vitro anticancer activity assessments revealed that 1 and 2 showed significant cytotoxicity even higher than cisplatin.Specifically,the IC_(50)values of 2 against HeLa‑229 and SK‑OV‑3 cancer cell lines were determined to be(5.92±0.32)μmol·L^(-1)and(6.48±0.39)μmol·L^(-1),respectively.2 could also block the proliferation of HeLa‑229 cells in S phase and significantly induce cell apoptosis.In addition,fluorescence quenching competition experiments suggested that 2 might interact with DNA by an intercalative binding mode,offering insights into its underlying anticancer mechanism.CCDC:2388918,1;2388919,2.展开更多
Based on the unified Hauser–Feshbach and exciton model,which can describe the particle emission processes between discrete energy levels with energy,angular momentum,and parity conservations,a statistical theory of l...Based on the unified Hauser–Feshbach and exciton model,which can describe the particle emission processes between discrete energy levels with energy,angular momentum,and parity conservations,a statistical theory of light nucleus reaction(STLN)is developed to calculate the double-differential cross-sections of the outgoing neutron and light charged particles for the proton-induced^(6) Li reaction.A significant difference is observed between the p+^(6) Li and p+^(7) Li reactions owing to the discrepancies in the energy-level structures of the targets.The reaction channels,including sequential and simultaneous emission processes,are analyzed in detail.Taking the double-differential cross-sections of the outgoing proton as an example,the influence of contaminations(such as^(1) H,^(7)Li,^(12)C,and^(16)O)on the target is identified in terms of the kinetic energy of the first emitted particles.The optical potential parameters of the proton are obtained by fitting the elastic scattering differential cross-sections.The calculated total double-differential cross-sections of the outgoing proton and deuteron at E_(p)=14 MeV agree well with the experimental data for different outgoing angles.Simultaneously,the mixed double differential cross-sections of^(3) He andαare in good agreement with the measurements.The agreement between the measured data and calculated results indicates that the two-body and three-body breakup reactions need to be considered,and the pre-equilibrium reaction mechanism dominates the reaction processes.Based on the STLN model,a PLUNF code for the p+^(6) Li reaction is developed to obtain an ENDF-6-formatted file of the double-differential cross-sections of the nucleon and light composite charged particles.展开更多
Objective:Postpartum nutrition plays a critical role in maternal recovery and long-term health.However,the nutritional status of working mothers in the postpartum period remains understudied.This study aimed to assess...Objective:Postpartum nutrition plays a critical role in maternal recovery and long-term health.However,the nutritional status of working mothers in the postpartum period remains understudied.This study aimed to assess the dietary quality of postpartum women in urban Beijing,identify occupational-related factors influencing their diet,and explore potential interventions to improve maternal nutrition during the postpartum period.Methods:In this cross-sectional analysis,554 women one year after delivery were recruited from ten community health centers.Sociodemographic,occupational and postpartum care variables were collected via questionnaire.Dietary intake over the preceding year was assessed using a food frequency questionnaire.The modified dietary balance index for postpartum women were used for dietary quality assessment.Results:The study revealed severe dietary imbalances among postpartum women,characterized by excessive consumption of cereals,eggs,and meats,while their intake of vegetables,fruits,and dairy products was inadequate.According to dietary balance index for postpartum women,66.25%of mothers showed varying degrees of excessive intake.45.31%of mothers experienced varying levels of insufficient intake,with only 19.86%of participants having a relatively balanced diet.Occupational differences were observed,with women in the commercial employment group showing higher levels of excessive food intake.The analysis of influencing factors showed that family monthly income,maternity leave,and postpartum care significantly affected the dietary quality.Conclusions:Postpartum women in Beijing experience widespread dietary imbalances,with both excesses and deficiencies.Occupational context and related factors significantly shape diet quality.These findings highlight the need for targeted nutritional interventions tailored to the specific challenges of different occupational groups.展开更多
A complex system is inherently high-dimensional.Recent studies indicate that,even without complete knowledge of its evolutionary dynamics,the future behavior of such a system can be predicted using time-series data(da...A complex system is inherently high-dimensional.Recent studies indicate that,even without complete knowledge of its evolutionary dynamics,the future behavior of such a system can be predicted using time-series data(data-driven prediction).This suggests that the essential dynamics of a complex system can be captured through a low-dimensional representation.Virus evolution and climate change are two examples of complex,time-varying systems.In this article,we show that mutations in the spike protein provide valuable data for predicting SARS-CoV-2 variants,forecasting the possible emergence of the new macro-lineage Q in the near future.Our analysis also demonstrates that carbon dioxide concentration is a reliable indicator for predicting the evolution of the climate system,extending global surface air temperature(GSAT)forecasts through 2500.展开更多
Image-maps,a hybrid design with satellite images as background and map symbols uploaded,aim to combine the advantages of maps’high interpretation efficiency and satellite images’realism.The usability of image-maps i...Image-maps,a hybrid design with satellite images as background and map symbols uploaded,aim to combine the advantages of maps’high interpretation efficiency and satellite images’realism.The usability of image-maps is influenced by the representations of background images and map symbols.Many researchers explored the optimizations for background images and symbolization techniques for symbols to reduce the complexity of image-maps and improve the usability.However,little literature was found for the optimum amount of symbol loading.This study focuses on the effects of background image complexity and map symbol load on the usability(i.e.,effectiveness and efficiency)of image-maps.Experiments were conducted by user studies via eye-tracking equipment and an online questionnaire survey.Experimental data sets included image-maps with ten levels of map symbol load in ten areas.Forty volunteers took part in the target searching experiments.It has been found that the usability,i.e.,average time viewed(efficiency)and average revisits(effectiveness)of targets recorded,is influenced by the complexity of background images,a peak exists for optimum symbol load for an image-map.The optimum levels for symbol load for different image-maps also have a peak when the complexity of the background image/image map increases.The complexity of background images serves as a guideline for optimum map symbol load in image-map design.This study enhanced user experience by optimizing visual clarity and managing cognitive load.Understanding how these factors interact can help create adaptive maps that maintain clarity and usability,guiding AI algorithms to adjust symbol density based on user context.This research establishes the practices for map design,making cartographic tools more innovative and more user-centric.展开更多
The Jiuyishan granitic complex,located in the Nanling Range,South China,is composed of five granitic plutons(Xuehuading,Jinjiling,Pangxiemu,Shaziling and Xishan).Zircon U-Pb dating of four plutons(Jinjiling,Pangxiemu,...The Jiuyishan granitic complex,located in the Nanling Range,South China,is composed of five granitic plutons(Xuehuading,Jinjiling,Pangxiemu,Shaziling and Xishan).Zircon U-Pb dating of four plutons(Jinjiling,Pangxiemu,Shaziling and Xishan)yielded similar ages of approximately 153 Ma,indicating indistinguishable ages within error.Three plutons except the Shaziling pluton,have consistentε_(Nd)(t)(-7.8 to-5.8)andε_(Hf)(t)(-9.1 to-2.2)values,which are similar to those of the lower crustal granulitic metasedimentary and meta-igneous rocks in South China.Compared to other three plutons,the Shaziling pluton has consistentε_(Nd)(t)(-7.4 to-6.8)andε_(Hf)(t)(-7.5 to-4.7)values and shows similar source,but the Shaziling mafic microgranular enclaves(MMEs)show variableε_(Hf)(t)(-14.2 to 4.8)values,indicating a remarkable mantle magma injection of the Shaziling pluton.Zircon Ce/Sm-Yb/Gd,whole-rock CaO-P_(2)O_(5)and CaO-TiO_(2)linear trends reveal that from the Xishan to the Shaziling and from the Jinjiling to the Pangxiemu granites,they experienced apatite and titanite fractionation,respectively.Zircon Th,U,Nb,Ta,Hf,Ti,Y,P and rare earth element(REE)contents and whole-rock Sr,Ba and Rb contents also show that the Shaziling,Xishan,Jinjiling and Pangxiemu granites followed a discontinuous evolutionary series,but the Pangxiemu granites exhibit highly evolved nature.Four main controlling factors of W-Sn and rare metal mineralization in granitic rocks were discussed,and we found that the mineralization in Jiuyishan granitic complex was mainly controlled by the fractionation degree and crystallization temperature,but were rarely affected by oxygen fugacity and mantle material input.The Pangxiemu granites show particularly higher Rb and Ta contents than the other three plutons,implying that the ore deposits developed in the Jiuyishan Complex were directly related to the most evolved Pangxiemu pluton,with the occurrence of Rb and Ta as the most likely rare metal mineralization in the Jiuyishan District.A crystal mush model is proposed to interpret the petrogenetic and mineralizing processes of the Jiuyishan granitic complex.展开更多
A phenylphenothiazine anchored Tb(Ⅲ)-cyclen complex PTP-Cy-Tb for hypochlorite ion(ClO^(-))detection has been designed and prepared.PTP-Cy-Tb shows a weak Tb-based emission with AIE-characteristics in aqueous solutio...A phenylphenothiazine anchored Tb(Ⅲ)-cyclen complex PTP-Cy-Tb for hypochlorite ion(ClO^(-))detection has been designed and prepared.PTP-Cy-Tb shows a weak Tb-based emission with AIE-characteristics in aqueous solutions.After addition of ClO^(-),the fluorescence of PTP-Cy-Tb gives a large enhancement for oxidization the thioether to sulfoxide group.The detection limit of PTP-Cy-Tb toward ClO^(-)is as low as 8.85 nmol/L.The sensing mechanism was detailedly investigated by time of flight mass spectrometer(TOF-MS),Fourier transform infrared spectroscopy(FT-IR)and density functional theory(DFT)calculation.In addition,PTP-Cy-Tb has been successfully used for on-site and real-time detection of ClO^(-)in real water samples by using the smartphone-based visualization method and test strips.展开更多
Metal complexes hold significant promise in tumor diagnosis and treatment.However,their potential applications in photodynamic therapy(PDT)are hindered by issues such as poor photostability,low yield of reactive oxyge...Metal complexes hold significant promise in tumor diagnosis and treatment.However,their potential applications in photodynamic therapy(PDT)are hindered by issues such as poor photostability,low yield of reactive oxygen species(ROS),and aggregation-induced ROS quenching.To address these challenges,we present a molecular self-assembly strategy utilizing aggregation-induced emission(AIE)conjugates for metal complexes.As a proof of concept,we synthesized a mitochondrial-targeting cyclometalated Ir(Ⅲ)photosensitizer Ir-TPE.This approach significantly enhances the photodynamic effect while mitigating the dark toxicity associated with AIE groups.Ir-TPE readily self-assembles into nanoaggregates in aqueous solution,leading to a significant production of ROS upon light irradiation.Photoirradiated Ir-TPE triggers multiple modes of death by excessively accumulating ROS in the mitochondria,resulting in mitochondrial DNA damage.This damage can lead to ferroptosis and autophagy,two forms of cell death that are highly cytotoxic to cancer cells.The aggregation-enhanced photodynamic effect of Ir-TPE significantly enhances the production of ROS,leading to a more pronounced cytotoxic effect.In vitro and in vivo experiments demonstrate this aggregation-enhanced PDT approach achieves effective in situ tumor eradication.This study not only addresses the limitations of metal complexes in terms of low ROS production due to aggregation but also highlights the potential of this strategy for enhancing ROS production in PDT.展开更多
Luminescence thermometry has attracted more and more attention due to its non-contact and noninvasive operation,fast response,high spatial resolution,and so on,for which the luminescent thermometers are the key.Here,a...Luminescence thermometry has attracted more and more attention due to its non-contact and noninvasive operation,fast response,high spatial resolution,and so on,for which the luminescent thermometers are the key.Here,a 1D complex[Tb_(4)(HTC4A)(TC4A)(OBBA)_(2)(CH_(3)OH)_(4)(μ4-OH)]n(1)was obtained by solvothermal synthesis,where H 4TC4A=p-tert-butylthiacalix[4]arene,and H_(2)OBBA=4,4'-oxybisbenzoic acid.This complex is featured with a chain-like polymer constructed by bridging some sandwich-like Tb_(4)-(TC4A)_(2)entities through OBBA2-ligands.It exhibited the characteristic emission of the Tb^(3+)ion.Both fluorescence intensity and lifetime decreased with increasing temperature.The relative sensitivity was up to 8.743%·K^(-1)at 473 K,indicating it is a good ratiometric luminescent thermometer.This complex had good stability under different pH values and in common solvents.CCDC:2392643.展开更多
Viral infectious diseases,characterized by their intricate nature and wide-ranging diversity,pose substantial challenges in the domain of data management.The vast volume of data generated by these diseases,spanning fr...Viral infectious diseases,characterized by their intricate nature and wide-ranging diversity,pose substantial challenges in the domain of data management.The vast volume of data generated by these diseases,spanning from the molecular mechanisms within cells to large-scale epidemiological patterns,has surpassed the capabilities of traditional analytical methods.In the era of artificial intelligence(AI)and big data,there is an urgent necessity for the optimization of these analytical methods to more effectively handle and utilize the information.Despite the rapid accumulation of data associated with viral infections,the lack of a comprehensive framework for integrating,selecting,and analyzing these datasets has left numerous researchers uncertain about which data to select,how to access it,and how to utilize it most effectively in their research.This review endeavors to fill these gaps by exploring the multifaceted nature of viral infectious diseases and summarizing relevant data across multiple levels,from the molecular details of pathogens to broad epidemiological trends.The scope extends from the micro-scale to the macro-scale,encompassing pathogens,hosts,and vectors.In addition to data summarization,this review thoroughly investigates various dataset sources.It also traces the historical evolution of data collection in the field of viral infectious diseases,highlighting the progress achieved over time.Simultaneously,it evaluates the current limitations that impede data utilization.Furthermore,we propose strategies to surmount these challenges,focusing on the development and application of advanced computational techniques,AI-driven models,and enhanced data integration practices.By providing a comprehensive synthesis of existing knowledge,this review is designed to guide future research and contribute to more informed approaches in the surveillance,prevention,and control of viral infectious diseases,particularly within the context of the expanding big-data landscape.展开更多
Two novel lanthanide complexes,[Sm_(2)(BA)_(6)(4-OH-terpy)_(2)]·2H_(2)O·2EtOH(1)and[Pr_(2)(BA)_(6)(4-OH-terpy)_(2)(H_(2)O)_(2)]·HBA·H_(2)O(2),where HBA=benzoic acid,4-OH-terpy=4-hydroxy-2,2'∶6...Two novel lanthanide complexes,[Sm_(2)(BA)_(6)(4-OH-terpy)_(2)]·2H_(2)O·2EtOH(1)and[Pr_(2)(BA)_(6)(4-OH-terpy)_(2)(H_(2)O)_(2)]·HBA·H_(2)O(2),where HBA=benzoic acid,4-OH-terpy=4-hydroxy-2,2'∶6',2″-terpyridine,were successfully synthesized using ultrasonic dissolution and the conventional solution method with two mixed ligands HBA and 4-OH-terpy.During the synthesis,4-OH-terpy was involved in the reaction as a neutral ligand,while HBA,in its deprotonated form(BA-),coordinated with the lanthanide ions as an acidic ligand.The crystal structures of these two complexes were precisely determined by single-crystal X-ray diffraction.Elemental analysis,infrared and Raman spectroscopy,and powder X-ray diffraction techniques were also employed to further explore the physicochemical properties of the two complexes.The single-crystal X-ray diffraction data indicate that,despite their structural differences,both complexes belong to the triclinic crystal system P1 space group.The central lanthanide ions have the same coordination number but exhibit different coordination environments.To comprehensively evaluate the thermal stability of these two complexes,comprehensive tests including thermogravimetric analysis,differential thermogravimetric analysis,differential scanning calorimetry,Fourier transform infrared spectroscopy,and mass spectrometry were conducted.Meanwhile,an in-depth investigation was conducted into the 3D infrared stacked images and mass spectra of the gases emitted from the complexes.In addition,studies of the fluorescence properties of complex1 showed that it exhibited fluorescence emission matching the Sm^(3+)characteristic transition.展开更多
For the magnetized complex plasma,dependences of modified Yukawa potential on the gov-erning parameters,viz.,mass ratio md/mi,number ratio nd/ne0,charge magnitude Q/e,and temperature ratio Te/Ti are investigated.It is...For the magnetized complex plasma,dependences of modified Yukawa potential on the gov-erning parameters,viz.,mass ratio md/mi,number ratio nd/ne0,charge magnitude Q/e,and temperature ratio Te/Ti are investigated.It is found that md/mi,nd/ne0 and Q/e contribute to the coupling strength of the system,and Te/Ti contributes to the shielding cloud surrounding the charged dust particles.Further analysis shows that the modified Yukawa potential depends on Te/Ti.The consequent structure changes of the system are discussed based on the Langevin dynamics simulation.It is found that the variation of Ham-iltonian contributes to the equilibrium structure of the system.展开更多
A photoinduced intramolecular charge transfer complex(ICTC)-enabled photoreduction of trifluoromethyl phosphonium salt for the trifluoromethylation of heteroarenes was developed.It offers a convenient approach to intr...A photoinduced intramolecular charge transfer complex(ICTC)-enabled photoreduction of trifluoromethyl phosphonium salt for the trifluoromethylation of heteroarenes was developed.It offers a convenient approach to introduce trifluoromethyl group to a wide range of aromatic heterocycles,such as indoles,pyrrole,substituted benzene,coumarin,and chromone.This strategy provides operational simplicity,photocatalyst-,transition metal-,and oxidant-free conditions,making it highly advantageous.展开更多
A facile method for decarboxylative amination driven by the photoactivity of electron donor-acceptor(EDA)com-plexes assembled from iodide salts and redox-active esters has been proposed.A broad array of acyclic and cy...A facile method for decarboxylative amination driven by the photoactivity of electron donor-acceptor(EDA)com-plexes assembled from iodide salts and redox-active esters has been proposed.A broad array of acyclic and cyclic protected amines were readily synthesized without requiring exogenous transition-metal or photoredox catalysts.Moreover,this ap-proach facilitates late-stage functionalization of complex molecules and is amenable to continuous-flow process on gram scale.展开更多
A trinuclear copper complex [Cu_(3)(L2)_(2)(SO_(4))_(2)(H_(2)O)_(7)]·8H_(2)O(1)(HL2=1-hydroxy-3-(pyrazin-2-yl)-N-(pyrazin-2-ylmethyl)imidazo[1,5-a]pyrazine-8-carboxamide) with a multi-substituted imidazo[1,5-a]py...A trinuclear copper complex [Cu_(3)(L2)_(2)(SO_(4))_(2)(H_(2)O)_(7)]·8H_(2)O(1)(HL2=1-hydroxy-3-(pyrazin-2-yl)-N-(pyrazin-2-ylmethyl)imidazo[1,5-a]pyrazine-8-carboxamide) with a multi-substituted imidazo[1,5-a]pyrazine scaffold was serendipitously prepared from the reaction of the pro-ligand of H_(2)L1(N,N'-bis(pyrazin-2-ylmethyl)pyrazine-2,3-dicarboxamide) with CuSO_(4)·5H_(2O) in aqueous solution at room temperature.Complex 1 was characterized by IR,single-crystal X-ray analysis,and magnetic susceptibility measurements.Single-crystal X-ray analysis reveals that the complex consists of three Cu(Ⅱ) ions,two in situ transformed L2~-ligands,two coordinated sulfates,seven coordinated water molecules,and eight uncoordinated water molecules.Magnetic susceptibility measurement indicates that there are obvious ferromagnetic coupling interactions between the adjacent Cu(Ⅱ) ions in 1.CCDC:1852713.展开更多
Reaction of the non-substituted/substituted unsymmetric pinene-derived complex[Pt(N^C^N')Cl]with the aryl isocyanide 2,6-dimethylphenyl isocyanide(CNXyl)afforded a mixture of two isomeric species:the ionic complex...Reaction of the non-substituted/substituted unsymmetric pinene-derived complex[Pt(N^C^N')Cl]with the aryl isocyanide 2,6-dimethylphenyl isocyanide(CNXyl)afforded a mixture of two isomeric species:the ionic complex[Pt(κ^(3)-N^C^N')(CNXyl)]Cl([A]Cl)and the molecular complex[Pt(κ^(2)-N^C^N')(CNXyl)Cl](B).Isomer B was almost the dominating product.The structures of the isomer B derivatives bearing-CF_(3)and-Cl substituents on the pyridine ring of the pinene moiety(5B and 7B,respectively)have been confirmed by single-crystal X-ray diffraction,revealing a slightly distorted square planar geometry with trans-N_(N^C^N'),CNR configuration(The terminal N atom of theκ^(2)-N^C^N'ligand is trans to the isocyanide ligand CNXyl.).Isomer B is thermodynamically more stable,as confirmed by theoretical calculations.CCDC:2416415,5B;2416414,7B.展开更多
基金the National Natural Science Foundation of China(Grant Nos.92252206,12102471 and 11925207)。
文摘Large Eddy Simulation(LES)has been employed for the investigation of supersonic flow characteristics in five ducts with varying cross-sectional geometries.The numerical results reveal that flow channel configurations exert a considerable influence on the mainstream flow and the near-wall flow behavior.In contrast to straight ducts,square-to-circular and rectangular-to-circular ducts exhibit thicker boundary layers and a greater presence of vortex structures.Given the same inlet area,rectangular-to-circular ducts lead to higher flow drag force and total pressure loss than square-to-circular ducts.Characterized by the substantial flow separation and shock waves,the"S-shaped duct shows significant vertically-asymmetric characteristics.
基金supported by the National Science and Technology Major Project of China(No.J2019-VI-0004-0117)。
文摘Casting experiments and macro-micro numerical simulations were conducted to examine the microstructure characteristics of K439B nickel-based superalloy casting with varying cross-sections during the gravity investment casting process.Firstly,microstructure analysis was conducted on the casting using scanning electron microscopy(SEM)and electron backscatter diffraction(EBSD).Subsequently,calculation of the phase diagram and differential scanning calorimetry(DSC)tests were conducted to determine the macro-micro simulation parameters of the K439B alloy,and the cellular automaton finite element(CAFE)method was employed to develop macro-micro modeling of K439B nickel-based superalloy casting with varying cross-sections.The experimental results revealed that the ratio of the average grain area increased from the edge to the center of the sections as the ratio of the cross-sectional area increased.The simulation results indicated that the average grain area increased from 0.885 to 0.956 mm^(2)as the ratio of the cross-sections increased from 6꞉1 to 12꞉1.The experiment and simulation results showed that the grain size became more heterogeneous and the grain shape became more irregular with an increase in the ratio of the cross-sectional area of the casting.CAFE modeling was an effective method to simulate the microstructure evolution of the K439B alloy and ensure the accuracy of the simulation.
基金supported by the Key Laboratory of Nuclear Data foundation(No.JCKY2022201C157)。
文摘Interest has recently emerged in potential applications of(n,2n)reactions of unstable nuclei.Challenges have arisen because of the scarcity of experimental cross-sectional data.This study aims to predict the(n,2n)reaction cross-section of long-lived fission products based on a tensor model.This tensor model is an extension of the collaborative filtering algorithm used for nuclear data.It is based on tensor decomposition and completion to predict(n,2n)reaction cross-sections;the corresponding EXFOR data are applied as training data.The reliability of the proposed tensor model was validated by comparing the calculations with data from EXFOR and different databases.Predictions were made for long-lived fission products such as^(60)Co,^(79)Se,^(93)Zr,^(107)P,^(126)Sn,and^(137)Cs,which provide a predicted energy range to effectively transmute long-lived fission products into shorter-lived or less radioactive isotopes.This method could be a powerful tool for completing(n,2n)reaction cross-sectional data and shows the possibility of selective transmutation of nuclear waste.
文摘Objective The relationship between non-high-density lipoprotein(NHDL)cholesterol to high-density lipoprotein cholesterol(HDL-C)ratio(NHHR)and stoke remains unknown.This study aimed to evaluate the association between the adult NHHR and stroke occurrence in the United States of America(USA).Methods To clarify the relationship between the NHHR and stroke risk,this study used a multivariable logistic regression model and a restricted cubic spline(RCS)model to investigate the association between the NHHR and stroke,and data from the National Health and Nutrition Examination Survey(NHANES)from 2005 to 2018.Subgroup and sensitivity analyses were conducted to test the robustness of the results.Results This study included 29,928 adult participants,of which 1,165 participants had a history of stroke.Logistic regression analysis of variables demonstrated a positive association between NHHR and stroke(OR 1.24,95%CI:1.03-1.50,P=0.026).Compared with the lowest reference group of NHHR,participants in the second,third,and fourth quartile had a significantly increased risk of stroke after full adjustments(OR:1.35,95%CI:1.08-1.69)(OR:1.83,95%CI:1.42-2.36)(OR:2.04,95%CI:1.50-2.79).In the total population,a nonlinear dose-response relationship was observed between the NHHR and stroke risk(P non-linearity=0.002).This association remained significant in several subgroup analyses.Further investigation of the NHHR may enhance our understanding of stroke prevention and treatment.Conclusion Our findings suggest a positive correlation between the NHHR and an increased prevalence of stroke,potentially serving as a novel predictive factor for stroke.Timely intervention and management of the NHHR may effectively mitigate stroke occurrence.Prospective studies are required to validate this association and further explore the underlying biological mechanisms.
文摘To expand the study on the structures and biological activities of the anthracyclines anticancer drugs and reduce their toxic side effects,the new anthraquinone derivatives,9‑pyridylanthrahydrazone(9‑PAH)and 9,10‑bispyridylanthrahydrazone(9,10‑PAH)were designed and synthesized.Utilizing 9‑PAH and 9,10‑PAH as promising anticancer ligands,their respective copper complexes,namely[Cu(L1)Cl_(2)]Cl(1)and{[Cu_(4)(μ_(2)‑Cl)_(3)Cl_(4)(9,10‑PAH)_(2)(DMSO)_(2)]Cl_(2)}_(n)(2),were subsequently synthesized,where the new ligand L1 is formed by coupling two 9‑PAH ligands in the coordination reaction.The chemical and crystal structures of 1 and 2 were elucidated by IR,MS,elemental analysis,and single‑crystal X‑ray diffraction.Complex 1 forms a mononuclear structure.L1 coordinates with Cu through its three N atoms,together with two Cl atoms,to form a five‑coordinated square pyramidal geometry.Complex 2 constitutes a polymeric structure,wherein each structural unit centrosymmetrically encompasses two five‑coordinated binuclear copper complexes(Cu1,Cu2)of 9,10‑PAH,with similar square pyramidal geometry.A chlorine atom(Cl_(2)),located at the symmetry center,bridges Cu1 and Cu1A to connect the two binuclear copper structures.Meanwhile,the two five‑coordinated Cu2 atoms symmetrically bridge the adjacent structural units via one coordinated Cl atom,respectively,thus forming a 1D chain‑like polymeric structure.In vitro anticancer activity assessments revealed that 1 and 2 showed significant cytotoxicity even higher than cisplatin.Specifically,the IC_(50)values of 2 against HeLa‑229 and SK‑OV‑3 cancer cell lines were determined to be(5.92±0.32)μmol·L^(-1)and(6.48±0.39)μmol·L^(-1),respectively.2 could also block the proliferation of HeLa‑229 cells in S phase and significantly induce cell apoptosis.In addition,fluorescence quenching competition experiments suggested that 2 might interact with DNA by an intercalative binding mode,offering insights into its underlying anticancer mechanism.CCDC:2388918,1;2388919,2.
基金supported by the National Natural Science Foundation of China(No.12065003)the Guangxi Key R&D Project(2023AB07029)+1 种基金the Scientific Research and Technology Development Project of Guilin(20210104-2)the Central Government Guides Local Scientific and Technological Development Funds of China(Guike ZY22096024)。
文摘Based on the unified Hauser–Feshbach and exciton model,which can describe the particle emission processes between discrete energy levels with energy,angular momentum,and parity conservations,a statistical theory of light nucleus reaction(STLN)is developed to calculate the double-differential cross-sections of the outgoing neutron and light charged particles for the proton-induced^(6) Li reaction.A significant difference is observed between the p+^(6) Li and p+^(7) Li reactions owing to the discrepancies in the energy-level structures of the targets.The reaction channels,including sequential and simultaneous emission processes,are analyzed in detail.Taking the double-differential cross-sections of the outgoing proton as an example,the influence of contaminations(such as^(1) H,^(7)Li,^(12)C,and^(16)O)on the target is identified in terms of the kinetic energy of the first emitted particles.The optical potential parameters of the proton are obtained by fitting the elastic scattering differential cross-sections.The calculated total double-differential cross-sections of the outgoing proton and deuteron at E_(p)=14 MeV agree well with the experimental data for different outgoing angles.Simultaneously,the mixed double differential cross-sections of^(3) He andαare in good agreement with the measurements.The agreement between the measured data and calculated results indicates that the two-body and three-body breakup reactions need to be considered,and the pre-equilibrium reaction mechanism dominates the reaction processes.Based on the STLN model,a PLUNF code for the p+^(6) Li reaction is developed to obtain an ENDF-6-formatted file of the double-differential cross-sections of the nucleon and light composite charged particles.
基金supported by an Innovation Fund for Medical Sciences of the Chinese Academy of Medical Sciences (Grant No.2019-I2M-2-007).
文摘Objective:Postpartum nutrition plays a critical role in maternal recovery and long-term health.However,the nutritional status of working mothers in the postpartum period remains understudied.This study aimed to assess the dietary quality of postpartum women in urban Beijing,identify occupational-related factors influencing their diet,and explore potential interventions to improve maternal nutrition during the postpartum period.Methods:In this cross-sectional analysis,554 women one year after delivery were recruited from ten community health centers.Sociodemographic,occupational and postpartum care variables were collected via questionnaire.Dietary intake over the preceding year was assessed using a food frequency questionnaire.The modified dietary balance index for postpartum women were used for dietary quality assessment.Results:The study revealed severe dietary imbalances among postpartum women,characterized by excessive consumption of cereals,eggs,and meats,while their intake of vegetables,fruits,and dairy products was inadequate.According to dietary balance index for postpartum women,66.25%of mothers showed varying degrees of excessive intake.45.31%of mothers experienced varying levels of insufficient intake,with only 19.86%of participants having a relatively balanced diet.Occupational differences were observed,with women in the commercial employment group showing higher levels of excessive food intake.The analysis of influencing factors showed that family monthly income,maternity leave,and postpartum care significantly affected the dietary quality.Conclusions:Postpartum women in Beijing experience widespread dietary imbalances,with both excesses and deficiencies.Occupational context and related factors significantly shape diet quality.These findings highlight the need for targeted nutritional interventions tailored to the specific challenges of different occupational groups.
基金Natural science foundation of Inner Mongolia(2024LHMS06018)The basic scientific research funding for directly affiliated universities in the Inner Mongolia(JY20250094)。
文摘A complex system is inherently high-dimensional.Recent studies indicate that,even without complete knowledge of its evolutionary dynamics,the future behavior of such a system can be predicted using time-series data(data-driven prediction).This suggests that the essential dynamics of a complex system can be captured through a low-dimensional representation.Virus evolution and climate change are two examples of complex,time-varying systems.In this article,we show that mutations in the spike protein provide valuable data for predicting SARS-CoV-2 variants,forecasting the possible emergence of the new macro-lineage Q in the near future.Our analysis also demonstrates that carbon dioxide concentration is a reliable indicator for predicting the evolution of the climate system,extending global surface air temperature(GSAT)forecasts through 2500.
基金National Natural Science Foundation of China(No.42301518)Hubei Key Laboratory of Regional Development and Environmental Response(No.2023(A)002)Key Laboratory of the Evaluation and Monitoring of Southwest Land Resources(Ministry of Education)(No.TDSYS202304).
文摘Image-maps,a hybrid design with satellite images as background and map symbols uploaded,aim to combine the advantages of maps’high interpretation efficiency and satellite images’realism.The usability of image-maps is influenced by the representations of background images and map symbols.Many researchers explored the optimizations for background images and symbolization techniques for symbols to reduce the complexity of image-maps and improve the usability.However,little literature was found for the optimum amount of symbol loading.This study focuses on the effects of background image complexity and map symbol load on the usability(i.e.,effectiveness and efficiency)of image-maps.Experiments were conducted by user studies via eye-tracking equipment and an online questionnaire survey.Experimental data sets included image-maps with ten levels of map symbol load in ten areas.Forty volunteers took part in the target searching experiments.It has been found that the usability,i.e.,average time viewed(efficiency)and average revisits(effectiveness)of targets recorded,is influenced by the complexity of background images,a peak exists for optimum symbol load for an image-map.The optimum levels for symbol load for different image-maps also have a peak when the complexity of the background image/image map increases.The complexity of background images serves as a guideline for optimum map symbol load in image-map design.This study enhanced user experience by optimizing visual clarity and managing cognitive load.Understanding how these factors interact can help create adaptive maps that maintain clarity and usability,guiding AI algorithms to adjust symbol density based on user context.This research establishes the practices for map design,making cartographic tools more innovative and more user-centric.
基金financially supported by the Provincial Natural Science Foundation of Hunan(Nos.2019JJ50831,2023JJ30505 and 2023JJ40541)the China Postdoctoral Science Foundation(Nos.2017M622597 and 2021M690591)+2 种基金the Open Research Fund Program of Fundamental Science on Radioactive Geology and Exploration Technology Laboratory(East China University of Technology)(No.2022RGET04)the National Foreign Expert Project(No.G2022029012L)the National Nature Science Foundation of China(No.41002022)。
文摘The Jiuyishan granitic complex,located in the Nanling Range,South China,is composed of five granitic plutons(Xuehuading,Jinjiling,Pangxiemu,Shaziling and Xishan).Zircon U-Pb dating of four plutons(Jinjiling,Pangxiemu,Shaziling and Xishan)yielded similar ages of approximately 153 Ma,indicating indistinguishable ages within error.Three plutons except the Shaziling pluton,have consistentε_(Nd)(t)(-7.8 to-5.8)andε_(Hf)(t)(-9.1 to-2.2)values,which are similar to those of the lower crustal granulitic metasedimentary and meta-igneous rocks in South China.Compared to other three plutons,the Shaziling pluton has consistentε_(Nd)(t)(-7.4 to-6.8)andε_(Hf)(t)(-7.5 to-4.7)values and shows similar source,but the Shaziling mafic microgranular enclaves(MMEs)show variableε_(Hf)(t)(-14.2 to 4.8)values,indicating a remarkable mantle magma injection of the Shaziling pluton.Zircon Ce/Sm-Yb/Gd,whole-rock CaO-P_(2)O_(5)and CaO-TiO_(2)linear trends reveal that from the Xishan to the Shaziling and from the Jinjiling to the Pangxiemu granites,they experienced apatite and titanite fractionation,respectively.Zircon Th,U,Nb,Ta,Hf,Ti,Y,P and rare earth element(REE)contents and whole-rock Sr,Ba and Rb contents also show that the Shaziling,Xishan,Jinjiling and Pangxiemu granites followed a discontinuous evolutionary series,but the Pangxiemu granites exhibit highly evolved nature.Four main controlling factors of W-Sn and rare metal mineralization in granitic rocks were discussed,and we found that the mineralization in Jiuyishan granitic complex was mainly controlled by the fractionation degree and crystallization temperature,but were rarely affected by oxygen fugacity and mantle material input.The Pangxiemu granites show particularly higher Rb and Ta contents than the other three plutons,implying that the ore deposits developed in the Jiuyishan Complex were directly related to the most evolved Pangxiemu pluton,with the occurrence of Rb and Ta as the most likely rare metal mineralization in the Jiuyishan District.A crystal mush model is proposed to interpret the petrogenetic and mineralizing processes of the Jiuyishan granitic complex.
基金supported by the National Nature Science Foundation of China(Nos.22061028 and 22361028)Jiangxi Provincial Natural Science Foundation(No.20224ACB203012)。
文摘A phenylphenothiazine anchored Tb(Ⅲ)-cyclen complex PTP-Cy-Tb for hypochlorite ion(ClO^(-))detection has been designed and prepared.PTP-Cy-Tb shows a weak Tb-based emission with AIE-characteristics in aqueous solutions.After addition of ClO^(-),the fluorescence of PTP-Cy-Tb gives a large enhancement for oxidization the thioether to sulfoxide group.The detection limit of PTP-Cy-Tb toward ClO^(-)is as low as 8.85 nmol/L.The sensing mechanism was detailedly investigated by time of flight mass spectrometer(TOF-MS),Fourier transform infrared spectroscopy(FT-IR)and density functional theory(DFT)calculation.In addition,PTP-Cy-Tb has been successfully used for on-site and real-time detection of ClO^(-)in real water samples by using the smartphone-based visualization method and test strips.
基金support from the National Natural Science Foundation of China(Nos.22277056,21977052)the Distinguished Young Scholars of Jiangsu Province(No.BK20230006)+2 种基金the Natural Science Foundation of Jiangsu Province(Nos.BK20230977,BK20231090)the Natural Science Foundation of the Higher Education Institutions of Jiangsu Province(No.23KJB150020)the Jiangsu Excellent Postdoctoral Program(No.2022ZB758)。
文摘Metal complexes hold significant promise in tumor diagnosis and treatment.However,their potential applications in photodynamic therapy(PDT)are hindered by issues such as poor photostability,low yield of reactive oxygen species(ROS),and aggregation-induced ROS quenching.To address these challenges,we present a molecular self-assembly strategy utilizing aggregation-induced emission(AIE)conjugates for metal complexes.As a proof of concept,we synthesized a mitochondrial-targeting cyclometalated Ir(Ⅲ)photosensitizer Ir-TPE.This approach significantly enhances the photodynamic effect while mitigating the dark toxicity associated with AIE groups.Ir-TPE readily self-assembles into nanoaggregates in aqueous solution,leading to a significant production of ROS upon light irradiation.Photoirradiated Ir-TPE triggers multiple modes of death by excessively accumulating ROS in the mitochondria,resulting in mitochondrial DNA damage.This damage can lead to ferroptosis and autophagy,two forms of cell death that are highly cytotoxic to cancer cells.The aggregation-enhanced photodynamic effect of Ir-TPE significantly enhances the production of ROS,leading to a more pronounced cytotoxic effect.In vitro and in vivo experiments demonstrate this aggregation-enhanced PDT approach achieves effective in situ tumor eradication.This study not only addresses the limitations of metal complexes in terms of low ROS production due to aggregation but also highlights the potential of this strategy for enhancing ROS production in PDT.
文摘Luminescence thermometry has attracted more and more attention due to its non-contact and noninvasive operation,fast response,high spatial resolution,and so on,for which the luminescent thermometers are the key.Here,a 1D complex[Tb_(4)(HTC4A)(TC4A)(OBBA)_(2)(CH_(3)OH)_(4)(μ4-OH)]n(1)was obtained by solvothermal synthesis,where H 4TC4A=p-tert-butylthiacalix[4]arene,and H_(2)OBBA=4,4'-oxybisbenzoic acid.This complex is featured with a chain-like polymer constructed by bridging some sandwich-like Tb_(4)-(TC4A)_(2)entities through OBBA2-ligands.It exhibited the characteristic emission of the Tb^(3+)ion.Both fluorescence intensity and lifetime decreased with increasing temperature.The relative sensitivity was up to 8.743%·K^(-1)at 473 K,indicating it is a good ratiometric luminescent thermometer.This complex had good stability under different pH values and in common solvents.CCDC:2392643.
基金supported by the National Natural Science Foundation of China(32370703)the CAMS Innovation Fund for Medical Sciences(CIFMS)(2022-I2M-1-021,2021-I2M-1-061)the Major Project of Guangzhou National Labora-tory(GZNL2024A01015).
文摘Viral infectious diseases,characterized by their intricate nature and wide-ranging diversity,pose substantial challenges in the domain of data management.The vast volume of data generated by these diseases,spanning from the molecular mechanisms within cells to large-scale epidemiological patterns,has surpassed the capabilities of traditional analytical methods.In the era of artificial intelligence(AI)and big data,there is an urgent necessity for the optimization of these analytical methods to more effectively handle and utilize the information.Despite the rapid accumulation of data associated with viral infections,the lack of a comprehensive framework for integrating,selecting,and analyzing these datasets has left numerous researchers uncertain about which data to select,how to access it,and how to utilize it most effectively in their research.This review endeavors to fill these gaps by exploring the multifaceted nature of viral infectious diseases and summarizing relevant data across multiple levels,from the molecular details of pathogens to broad epidemiological trends.The scope extends from the micro-scale to the macro-scale,encompassing pathogens,hosts,and vectors.In addition to data summarization,this review thoroughly investigates various dataset sources.It also traces the historical evolution of data collection in the field of viral infectious diseases,highlighting the progress achieved over time.Simultaneously,it evaluates the current limitations that impede data utilization.Furthermore,we propose strategies to surmount these challenges,focusing on the development and application of advanced computational techniques,AI-driven models,and enhanced data integration practices.By providing a comprehensive synthesis of existing knowledge,this review is designed to guide future research and contribute to more informed approaches in the surveillance,prevention,and control of viral infectious diseases,particularly within the context of the expanding big-data landscape.
文摘Two novel lanthanide complexes,[Sm_(2)(BA)_(6)(4-OH-terpy)_(2)]·2H_(2)O·2EtOH(1)and[Pr_(2)(BA)_(6)(4-OH-terpy)_(2)(H_(2)O)_(2)]·HBA·H_(2)O(2),where HBA=benzoic acid,4-OH-terpy=4-hydroxy-2,2'∶6',2″-terpyridine,were successfully synthesized using ultrasonic dissolution and the conventional solution method with two mixed ligands HBA and 4-OH-terpy.During the synthesis,4-OH-terpy was involved in the reaction as a neutral ligand,while HBA,in its deprotonated form(BA-),coordinated with the lanthanide ions as an acidic ligand.The crystal structures of these two complexes were precisely determined by single-crystal X-ray diffraction.Elemental analysis,infrared and Raman spectroscopy,and powder X-ray diffraction techniques were also employed to further explore the physicochemical properties of the two complexes.The single-crystal X-ray diffraction data indicate that,despite their structural differences,both complexes belong to the triclinic crystal system P1 space group.The central lanthanide ions have the same coordination number but exhibit different coordination environments.To comprehensively evaluate the thermal stability of these two complexes,comprehensive tests including thermogravimetric analysis,differential thermogravimetric analysis,differential scanning calorimetry,Fourier transform infrared spectroscopy,and mass spectrometry were conducted.Meanwhile,an in-depth investigation was conducted into the 3D infrared stacked images and mass spectra of the gases emitted from the complexes.In addition,studies of the fluorescence properties of complex1 showed that it exhibited fluorescence emission matching the Sm^(3+)characteristic transition.
基金Supported by National Natural Science Foundation of China(12275354,11805272)the College Students'Innovative Entrepreneurial Training Plan Program of Civil Aviation University of China(202210059080)。
文摘For the magnetized complex plasma,dependences of modified Yukawa potential on the gov-erning parameters,viz.,mass ratio md/mi,number ratio nd/ne0,charge magnitude Q/e,and temperature ratio Te/Ti are investigated.It is found that md/mi,nd/ne0 and Q/e contribute to the coupling strength of the system,and Te/Ti contributes to the shielding cloud surrounding the charged dust particles.Further analysis shows that the modified Yukawa potential depends on Te/Ti.The consequent structure changes of the system are discussed based on the Langevin dynamics simulation.It is found that the variation of Ham-iltonian contributes to the equilibrium structure of the system.
文摘A photoinduced intramolecular charge transfer complex(ICTC)-enabled photoreduction of trifluoromethyl phosphonium salt for the trifluoromethylation of heteroarenes was developed.It offers a convenient approach to introduce trifluoromethyl group to a wide range of aromatic heterocycles,such as indoles,pyrrole,substituted benzene,coumarin,and chromone.This strategy provides operational simplicity,photocatalyst-,transition metal-,and oxidant-free conditions,making it highly advantageous.
文摘A facile method for decarboxylative amination driven by the photoactivity of electron donor-acceptor(EDA)com-plexes assembled from iodide salts and redox-active esters has been proposed.A broad array of acyclic and cyclic protected amines were readily synthesized without requiring exogenous transition-metal or photoredox catalysts.Moreover,this ap-proach facilitates late-stage functionalization of complex molecules and is amenable to continuous-flow process on gram scale.
文摘A trinuclear copper complex [Cu_(3)(L2)_(2)(SO_(4))_(2)(H_(2)O)_(7)]·8H_(2)O(1)(HL2=1-hydroxy-3-(pyrazin-2-yl)-N-(pyrazin-2-ylmethyl)imidazo[1,5-a]pyrazine-8-carboxamide) with a multi-substituted imidazo[1,5-a]pyrazine scaffold was serendipitously prepared from the reaction of the pro-ligand of H_(2)L1(N,N'-bis(pyrazin-2-ylmethyl)pyrazine-2,3-dicarboxamide) with CuSO_(4)·5H_(2O) in aqueous solution at room temperature.Complex 1 was characterized by IR,single-crystal X-ray analysis,and magnetic susceptibility measurements.Single-crystal X-ray analysis reveals that the complex consists of three Cu(Ⅱ) ions,two in situ transformed L2~-ligands,two coordinated sulfates,seven coordinated water molecules,and eight uncoordinated water molecules.Magnetic susceptibility measurement indicates that there are obvious ferromagnetic coupling interactions between the adjacent Cu(Ⅱ) ions in 1.CCDC:1852713.
文摘Reaction of the non-substituted/substituted unsymmetric pinene-derived complex[Pt(N^C^N')Cl]with the aryl isocyanide 2,6-dimethylphenyl isocyanide(CNXyl)afforded a mixture of two isomeric species:the ionic complex[Pt(κ^(3)-N^C^N')(CNXyl)]Cl([A]Cl)and the molecular complex[Pt(κ^(2)-N^C^N')(CNXyl)Cl](B).Isomer B was almost the dominating product.The structures of the isomer B derivatives bearing-CF_(3)and-Cl substituents on the pyridine ring of the pinene moiety(5B and 7B,respectively)have been confirmed by single-crystal X-ray diffraction,revealing a slightly distorted square planar geometry with trans-N_(N^C^N'),CNR configuration(The terminal N atom of theκ^(2)-N^C^N'ligand is trans to the isocyanide ligand CNXyl.).Isomer B is thermodynamically more stable,as confirmed by theoretical calculations.CCDC:2416415,5B;2416414,7B.
