Electronic structure and ultraviolet spectra of p-C_(6)H_(4)-C_(20)

Geometry optimization of p-C_(6)H_(4)-connected cyclo[20]carbon(p-C_(6)H_(4)-C_(20))was carried out at M062X/6-311G(d,p)level,three kinds of bond orders(Mayer,Laplacian,and Wiberg),electron-hole distributions,localized orbital locators(LOL),and infrared(IR)spectrum were also performed at the same level.Based on TD-DFT M062X/6-311G(d,p)method,the first 20 excited states and ultraviolet(UV)spectra of p-C_(6)H_(4)-C_(20) were calculated.Calculation results of π-electron delocalization analyses prove thatπ-electron delocalization of p-C_(6)H_(4)-C_(20) is more likely to occur on shorter C-C bonds rather than longer C-C bonds,and inside/outside of the ring plane rather than above/below the ring plane.Two absorption peaks of p-C_(6)H_(4)-C_(20) locate at about 319 nm and 236 nm,respectively.

Low Complexity Successive Cancellation List Decoding of U-UV Codes

Constituted by BCH component codes and its ordered statistics decoding(OSD),the successive cancellation list(SCL)decoding of U-UV structural codes can provide competent error-correction performance in the short-to-medium length regime.However,this list decoding complexity becomes formidable as the decoding output list size increases.This is primarily incurred by the OSD.Addressing this challenge,this paper proposes the low complexity SCL decoding through reducing the complexity of component code decoding,and pruning the redundant SCL decoding paths.For the former,an efficient skipping rule is introduced for the OSD so that the higher order decoding can be skipped when they are not possible to provide a more likely codeword candidate.It is further extended to the OSD variant,the box-andmatch algorithm(BMA),in facilitating the component code decoding.Moreover,through estimating the correlation distance lower bounds(CDLBs)of the component code decoding outputs,a path pruning(PP)-SCL decoding is proposed to further facilitate the decoding of U-UV codes.In particular,its integration with the improved OSD and BMA is discussed.Simulation results show that significant complexity reduction can be achieved.Consequently,the U-UV codes can outperform the cyclic redundancy check(CRC)-polar codes with a similar decoding complexity.

基于Ordered Probit模型的人车冲突安全影响因素研究

为探究和定量分析人车冲突严重程度的影响因素,通过采集3个信号交叉口的人车冲突视频数据,利用T-Analyst标定人车轨迹并计算冲突指标(PET),采用85%位累计频率曲线法划分人车冲突等级;从人、车、路及环境特征中选取10个因素作为变量,构建Ordered Probit模型,以确立人车冲突严重程度的显著影响因素,并通过边际效应定量分析不同显著因素的影响程度。研究结果表明:行人闯红灯情况、年龄、行人交通量、人行道占用情况、人行道起点终点、车辆速度变化及车流量是人车冲突严重程度的显著因素,相较于各自参考量,行人闯红灯、车辆加速通过冲突点、人行道起点及老年人造成严重冲突的概率分别增加8.2%,5.9%,5.1%,4.4%;相较于低流量的交通流,较高流量的车流和行人交通流使得严重冲突的概率分别增加3.7%,2.5%,但人行道占用使得严重冲突的概率下降6.8%。研究结果可为信号交叉口行人过街交通安全设施的设计和实施提供理论依据。

基于Ordered Logit模型的民办高校科研成果转化影响因素研究

为研究民办高校科研成果转化影响因素,在专家访谈和实地调研的基础上,对K高校、C高校、B高校、Z高校等民办高校教师发放调查问卷收集数据,应用Ordered Logit模型对其影响因素进行了实证分析。分析发现,科研经费支持力度与科研成果数量之间呈正相关关系,高校科研平台设置与服务地方经济建设之间呈正相关关系,高校科研管理制度与科研成果转化成效之间呈正相关关系。由此得出结论:我国民办高校科研成果转化与服务地方经济能力有待提升,民办高校科研成果转化的金融支持不够灵活、公共服务平台不够健全,完善民办高校科研管理制度是提高科研成果转化效率的重要保障。

Ordered mesoporous materials for water pollution treatment:Adsorption and catalysis

To meet the growing emission of water contaminants,the development of new materials that enhance the efficiency of the water treatment system is urgent.Ordered mesoporous materials provide opportunities in environmental processing applications due to their exceptionally high surface areas,large pore sizes,and enough pore volumes.These properties might enhance the performance of materials concerning adsorption/catalysis capability,durability,and stability.In this review,we enumerate the ordered mesoporous materials as adsorbents/catalysts and their modifications in water pollution treatment from the past decade,including heavy metals(Hg^(2+),Pb^(2+),Cd^(2+),Cr^(6+),etc.),toxic anions(nitrate,phosphate,fluoride,etc.),and organic contaminants(organic dyes,antibiotics,etc.).These contributions demonstrate a deep understanding of the synergistic effect between the incorporated framework and homogeneous active centers.Besides,the challenges and perspectives of the future developments of ordered mesoporous materials in wastewater treatment are proposed.This work provides a theoretical basis and complete summary for the application of ordered mesoporous materials in the removal of contaminants from aqueous solutions.

“Buckets effect”in the kinetics of electrocatalytic reactions

In this study,we systematically investigated the effect of proton concentration on the kinetics of the oxygen reduction reaction(ORR)on Pt(111)in acidic solutions.Experimental results demonstrate a rectangular hyperbolic relationship,i.e.,the ORR current excluding the effect of other variables increases with proton concentration and then tends to a constant value.We consider that this is caused by the limitation of ORR kinetics by the trace oxygen concentration in the solution,which determines the upper limit of ORR kinetics.A model of effective concentration is further proposed for rectangular hyperbolic relationships:when the reactant concentration is high enough to reach a critical saturation concentration,the effective reactant concentration will become a constant value.This could be due to the limited concentration of a certain reactant for reactions involving more than one reactant or the limited number of active sites available on the catalyst.Our study provides new insights into the kinetics of electrocatalytic reactions,and it is important for the proper evaluation of catalyst activity and the study of structureperformance relationships.

Stable immobilization of lithium polysulfides using three-dimensional ordered mesoporous Mn_(2)O_(3) as the host material in lithium-sulfur batteries

Lithium-sulfur batteries(LSBs)have drawn significant attention owing to their high theoretical discharge capacity and energy density.However,the dissolution of long-chain polysulfides into the electrolyte during the charge and discharge process(“shuttle effect”)results in fast capacity fading and inferior electrochemical performance.In this study,Mn_(2)O_(3)with an ordered mesoporous structure(OM-Mn_(2)O_(3))was designed as a cathode host for LSBs via KIT-6 hard templating,to effectively inhibit the polysulfide shuttle effect.OM-Mn_(2)O_(3)offers numerous pores to confine sulfur and tightly anchor the dissolved polysulfides through the combined effects of strong polar-polar interactions,polysulfides,and sulfur chain catenation.The OM-Mn_(2)O_(3)/S composite electrode delivered a discharge capacity of 561 mAh g^(-1) after 250 cycles at 0.5 C owing to the excellent performance of OM-Mn_(2)O_(3).Furthermore,it retained a discharge capacity of 628mA h g^(-1) even at a rate of 2 C,which was significantly higher than that of a pristine sulfur electrode(206mA h g^(-1)).These findings provide a prospective strategy for designing cathode materials for high-performance LSBs.

Transformation of long-period stacking ordered structures in Mg-Gd-Y-Zn alloys upon synergistic characterization of first-principles calculation and experiment and its effects on mechanical properties

Based on experiments and first-principles calculations,the microstructures and mechanical properties of as-cast and solution treated Mg-10Gd-4Y-xZn-0.6Zr(x=0,1,2,wt.%)alloys are investigated.The transformation process of long-period stacking ordered(LPSO)structure during solidification and heat treatment and its effect on the mechanical properties of experimental alloys are discussed.Results reveal that the stacking faults and 18R LPSO phases appear in the as-cast Mg-10Gd-4Y-1Zn-0.6Zr and Mg-10Gd-4Y-2Zn-0.6Zr alloys,respectively.After solution treatment,the stacking faults and 18R LPSO phase transform into 14H LPSO phase.The Enthalpies of formation and reaction energy of 14H and 18R LPSO are calculated based on first-principles.Results show that the alloying ability of 18R is stronger than that of 14H.The reaction energies show that the 14H LPSO phase is more stable than the 18R LPSO.The elastic properties of the 14H and 18R LPSO phases are also evaluated by first-principles calculations,and the results are in good agreement with the experimental results.The precipitation of LPSO phase improves the tensile strength,yield strength and elongation of the alloy.After solution treatment,the Mg-10Gd-4Y-2Zn-0.6Zr alloy has the best mechanical properties,and its ultimate tensile strength and yield strength are 278.7 MPa and 196.4 MPa,respectively.The elongation of Mg-10Gd-4Y-2Zn-0.6Zr reaches 15.1,which is higher than that of Mg-10Gd-4Y0.6Zr alloy.The improving mechanism of elastic modulus by the LPSO phases and the influence on the alloy mechanical properties are also analyzed.

Step‑by‑Step Modulation of Crystalline Features and Exciton Kinetics for 19.2%Efficiency Ortho‑Xylene Processed Organic Solar Cells

With plenty of popular and effective ternary organic solar cells(OSCs)construction strategies proposed and applied,its power conversion efficiencies(PCEs)have come to a new level of over 19%in single-junction devices.However,previous studies are heavily based in chloroform(CF)leaving behind substantial knowledge deficiencies in understanding the influence of solvent choice when introducing a third component.Herein,we present a case where a newly designed asymmetric small molecular acceptor using fluoro-methoxylated end-group modification strategy,named BTP-BO-3FO with enlarged bandgap,brings different morphological evolution and performance improvement effect on host system PM6:BTP-eC9,processed by CF and ortho-xylene(o-XY).With detailed analyses supported by a series of experiments,the best PCE of 19.24%for green solvent-processed OSCs is found to be a fruit of finely tuned crystalline ordering and general aggregation motif,which furthermore nourishes a favorable charge generation and recombination behavior.Likewise,over 19%PCE can be achieved by replacing spin-coating with blade coating for active layer deposition.This work focuses on understanding the commonly met yet frequently ignored issues when building ternary blends to demonstrate cutting-edge device performance,hence,will be instructive to other ternary OSC works in the future.

SHARP MORREY REGULARITY THEORY FOR A FOURTH ORDER GEOMETRICAL EQUATION

This paper is a continuation of recent work by Guo-Xiang-Zheng[10].We deduce the sharp Morrey regularity theory for weak solutions to the fourth order nonhomogeneous Lamm-Rivière equation △^{2}u=△(V▽u)+div(w▽u)+(▽ω+F)·▽u+f in B^(4),under the smallest regularity assumptions of V,ω,ω,F,where f belongs to some Morrey spaces.This work was motivated by many geometrical problems such as the flow of biharmonic mappings.Our results deepens the Lp type regularity theory of[10],and generalizes the work of Du,Kang and Wang[4]on a second order problem to our fourth order problems.

Enhanced activation of peroxymonosulfate by Fe/N co-doped ordered mesoporous carbon with dual active sites for efficient removal of m-cresol

The novel Fe-N co-doped ordered mesoporous carbon with high catalytic activity in m-cresol removal was prepared by urea-assisted impregnation and simple pyrolysis method.During the preparation of the Fe-NC catalyst,the complexation of N elements in urea could anchor Fe,and the formation of C3N4during urea pyrolysis could also prevent migration and aggregation of Fe species,which jointly improve the dispersion and stability of Fe.The FeN4sites and highly dispersed Fe nanoparticles synergistically trigger the dual-site peroxymonosulfate (PMS) activation for highly efficient m-cresol degradation,while the ordered mesoporous structure of the catalyst could improve the mass transfer rate of the catalytic process,which together promote catalytic degradation of m-cresol by PMS activation.Reactive oxygen species (ROS) analytic experiments demonstrate that the system degrades m-cresol by free radical pathway mainly based on SO_(4)^(-)·and·OH,and partially based on·OH as the active components,and a possible PMS activation mechanism by 5Fe-50 for m-cresol degradation was proposed.This study can provide theoretical guidance for the preparation of efficient and stable catalysts for the degradation of organic pollutants by activated PMS.

Ultrafine ordered L1_(2)-Pt-Co-Mn ternary intermetallic nanoparticles as high-performance oxygen-reduction electrocatalysts for practical fuel cells

The long-range periodically ordered atomic structures in intermetallic nanoparticles(INPs)can significantly enhance both the electrocatalytic activity and electrochemical stability toward the oxygen reduction reaction(ORR)compared to the disordered atomic structures in ordinary solid-solution alloy NPs.Accordingly,through a facile and scalable synthetic method,a series of carbon-supported ultrafine Pt_3Co_(x)Mn_(1-x)ternary INPs are prepared in this work,which possess the"skin-like"ultrathin Pt shells,the ordered L1_(2) atomic structure,and the high-even dispersion on supports(L1_(2)-Pt_3Co_(x)Mn_(1-x)/~SPt INPs/C).Electrochemical results present that the composition-optimized L1_(2)-Pt_3Co_(0.7)Mn_(0.3)/~SPt INPs/C exhibits the highest electrocata lytic activity among the series,which are also much better than those of the pristine ultrafine Pt/C.Besides,it also has a greatly enhanced electrochemical stability.In addition,the effects of annealing temperature and time are further investigated.More importantly,such superior ORR electrocatalytic performance of L1_(2)-Pt_3Co_(0.7)Mn_(0.3)/~SPt INPs/C are also well demonstrated in practical fuel cells.Physicochemical characterization analyses further reveal the major origins of the greatly enhanced ORR electrocata lytic performance:the Pt-Co-Mn alloy-induced geometric and ligand effects as well as the extremely high L1_(2) atomic-ordering degree.This work not only successfully develops a highly active and stable ordered ternary intermetallic ORR electrocatalyst,but also elucidates the corresponding"structure-function"relationship,which can be further applied in designing other intermetallic(electro)catalysts.

Shiology System-to Establish Inclusion and Juxtaposition Relationships Within Shiance

The construction of shiology system is the premise for comprehensively solving the issues of human shiance.The core of the construction of the shiology system is to reveal the inclusion and juxtaposition of relationships within shiance based on a comprehensive understanding of human shiance issues.The shiology system discussed in this paper is a four-level discipline system with the basic structure of shiology triangle composed of eaters'demands,food acquisition and shiance order,and it is currently in the form of"1-3-13-36".From a longitudinal point of view,53 inclusion relationships are established among disciplines at all levels.Horizontally,53 juxtapositions are established between disciplines at the same level.The shiology system is bounded by human shiance issues,not involving non-shiance issues areas.Human cognition of shiance and shiance issues must go through three historical stages as fragmented cognition,block-based cognition and holistic cognition.The construction of the shiology system marks that humans have entered the stage of"holistic cognition"of shiance.As the Chinese proverb goes,"food is the paramount necessity of the people".Shiology system interprets its connotation and extension.To solve shiance issues holistically,it need to ensure food security,enable people to eat healthy,and foster an enduring and stable society.And shiology system is a global public product which comprehensively solves shiance issues.

社会资本对种粮大户绿色技术采纳行为的影响研究

农户绿色技术采纳是推动绿色农业高质量发展,保护生态系统健康的重要途径。文章基于安徽省510户种粮大户调研数据,通过建立有序Probit模型和中介效应模型实证分析社会资本以及经营规模对种粮大户绿色技术采纳行为的影响作用,并关注社会资本及其不同维度对农户绿色技术采纳的影响机制。结果表明:社会资本以及社会网络和社会声望对种粮大户的绿色技术采纳行为有显著促进作用;经营规模在社会资本和社会网络对种粮大户的绿色技术采纳行为中存在明显的完全中介效应。此外,户主年龄、土地地形、粮食生产目的等因素也对农户绿色技术采纳行为产生影响。通过稳健性检验,上述实证结果得到验证。据此,提出政府应强化绿色农业技术推广,同时增强农户社会资本以及促进规模经营,激励绿色农业技术采纳相应政策保障等建议。

Structure-controlled slow dynamics in Al−Mg melts

Molecular dynamics simulation was employed to investigate the dynamical and structural properties of Al−Mg melts with the Al concentration systematically changed.The results show that the viscosity of Al67Mg33 abnormally surpasses that of Al85Mg15 below 550 K,inconsistent with the tendency at high temperatures.The evolution of the icosahedral order population is found to account for this dynamic behavior.Structural analysis shows a preferred bonding between Al and Mg atoms in the nearest neighbor shells,while a repelling tendency between them in the second shells,leading to the prepeak emergence in the partial static structure factors.The formation of icosahedral clusters is constrained in the Al-rich compositions because of the lack of sufficient Mg atoms to stabilize the clusters geometrically.These results demonstrate the structural consequence through the interplay between geometric packing and chemical interaction.These findings are crucial to understanding the structure−dynamic properties in Al−Mg melts.

A novel variable-order fractional chaotic map and its dynamics

In recent years,fractional-order chaotic maps have been paid more attention in publications because of the memory effect.This paper presents a novel variable-order fractional sine map(VFSM)based on the discrete fractional calculus.Specially,the order is defined as an iterative function that incorporates the current state of the system.By analyzing phase diagrams,time sequences,bifurcations,Lyapunov exponents and fuzzy entropy complexity,the dynamics of the proposed map are investigated comparing with the constant-order fractional sine map.The results reveal that the variable order has a good effect on improving the chaotic performance,and it enlarges the range of available parameter values as well as reduces non-chaotic windows.Multiple coexisting attractors also enrich the dynamics of VFSM and prove its sensitivity to initial values.Moreover,the sequence generated by the proposed map passes the statistical test for pseudorandom number and shows strong robustness to parameter estimation,which proves the potential applications in the field of information security.

Effect of distribution shape on the melting transition, local ordering,and dynamics in a model size-polydisperse two-dimensional fluid

We study the effect of particle size polydispersity(δ) on the melting transition(T*), local ordering, solid–liquid coexistence phase and dynamics of two-dimensional Lennard–Jones fluids up to moderate polydispersity by means of computer simulations. The particle sizes are drawn at random from the Gaussian(G) and uniform(U) distribution functions.For these systems, we further consider two different kinds of particles, viz., particles having the same mass irrespective of size, and in the other case the mass of the particle scales with its size. It is observed that with increasing polydispersity,the value of T*initially increases due to improved packing efficiency(φ) followed by a decrease and terminates at δ ≈8%(U-system) and 14%(G-system) with no significant difference for both mass types. The interesting observation is that the particular value at which φ drops suddenly coincides with the peak of the heat capacity(CP) curve, indicating a transition. The quantification of local particle ordering through the hexatic order parameter(Q_6), Voronoi construction and pair correlation function reveals that the ordering decreases with increasing δ and T. Furthermore, the solid–liquid coexistence region for the G-system is shown to be comparatively wider in the T –δ plane phase diagram than that for the U system. Finally, the study of dynamics reveals that polydisperse systems relax faster compared to monodisperse systems;however, no significant qualitative differences, depending on the distribution type and mass polydispersity, are observed.

THE BSE PROPERTY FOR SOME VECTOR-VALUED BANACH FUNCTION ALGEBRAS

In this paper,X is a locally compact Hausdorff space and A is a Banach algebra.First,we study some basic features of C0(X,A)related to BSE concept,which are gotten from A.In particular,we prove that if C0(X,A)has the BSE property then A has so.We also establish the converse of this result,whenever X is discrete and A has the BSE-norm property.Furthermore,we prove the same result for the BSE property of type I.Finally,we prove that C0(X,A)has the BSE-norm property if and only if A has so.

On fractional discrete financial system:Bifurcation,chaos,and control

The dynamic analysis of financial systems is a developing field that combines mathematics and economics to understand and explain fluctuations in financial markets.This paper introduces a new three-dimensional(3D)fractional financial map and we dissect its nonlinear dynamics system under commensurate and incommensurate orders.As such,we evaluate when the equilibrium points are stable or unstable at various fractional orders.We use many numerical methods,phase plots in 2D and 3D projections,bifurcation diagrams and the maximum Lyapunov exponent.These techniques reveal that financial maps exhibit chaotic attractor behavior.This study is grounded on the Caputo-like discrete operator,which is specifically influenced by the variance of the commensurate and incommensurate orders.Furthermore,we confirm the presence and measure the complexity of chaos in financial maps by the 0-1 test and the approximate entropy algorithm.Additionally,we offer nonlinear-type controllers to stabilize the fractional financial map.The numerical results of this study are obtained using MATLAB.

Evolution history dominantly regulates fine root lifespan in tree species across the world

Understanding the drivers of variations in fine root lifespan is key to informing nutrient cycling and productivity in terrestrial ecosystems.However,the general patterns and determinants of forest fine root lifespan at the global scale are still limited.We compiled a dataset of 421 fine root lifespan observations from 76 tree species globally to assess phylogenetic signals among species,explored relationships between fine root lifespan and biotic and abiotic factors,and quantified the relative importance of phylogeny,root system structure and functions,climatic and edaphic factors in driving global fine root lifespan variations.Overall,fine root lifespan showed a clear phylogenetic signal,with gymnosperms having a longer fine root lifespan than angiosperms.Fine root lifespan was longer for evergreens than deciduous trees.Ectomycorrhizal(ECM)plants had an extended fine root lifespan than arbuscular mycorrhizal(AM)plants.Among different climatic zones,fine root lifespan was the longest in the boreal zone,while it did not vary between the temperate and tropical zone.Fine root lifespan increased with soil depth and root order.Furthermore,the analysis of relative importance indicated that phylogeny was the strongest driver influencing the variation in forest fine root lifespan,followed by soil clay content,root order,mean annual temperature,and soil depth,while other environmental factors and root traits exerted weaker effects.Our results suggest that the global pattern of fine root lifespan in forests is shaped by the interplay of phylogeny,root traits and environmental factors.These findings necessitate accurate representations of tree evolutionary history in earth system models to predict fine root longevity and its responses to global changes.