Metal-N_(4)model single‐atom catalyst with electroneutral quadri‐pyridine macrocyclic ligand for CO_(2)electroreduction

Metal–N–C single‐atom catalysts,mostly prepared from pyrolysis of metalorganic precursors,are widely used in heterogeneous electrocatalysis.Since metal sites with diverse local structures coexist in this type of material and it is challenging to characterize the local structure,a reliable structure–property relationship is difficult to establish.Conjugated macrocyclic complexes adsorbed on carbon support are well‐defined models to mimic the singleatom catalysts.Metal–N_(4)site with four electroneutral pyridine‐type ligands embedded in a graphene layer is the most commonly proposed structure of the active site of single‐atom catalysts,but its molecular counterpart has not been reported.In this work,we synthesized the conjugated macrocyclic complexes with a metal center(Co,Fe,or Ni)coordinated with four electroneutral pyridinic ligands as model catalysts for CO_(2)electroreduction.For comparison,the complexes with anionic quadri‐pyridine macrocyclic ligand were also prepared.The Co complex with the electroneutral ligand expressed a turnover frequency of CO formation more than an order of magnitude higher than that of the Co complex with the anionic ligand.Constrained ab initio molecular dynamics simulations based on the well‐defined structures of the model catalysts indicate that the Co complex with the electroneutral ligand possesses a stronger ability to mediate electron transfer from carbon to CO_(2).

A SARS-CoV-2 neutralizing antibody discovery by single cell sequencing and molecular modeling

Although vaccines have been developed,mutations of SARS-CoV-2,especially the dominant B.1.617.2(delta)and B.1.529(omicron)strains with more than 30 mutations on their spike protein,have caused a significant decline in prophylaxis,calling for the need for drug improvement.Antibodies are drugs preferentially used in infectious diseases and are easy to get from immunized organisms.The current study combined molecular modeling and single memory B cell sequencing to assess candidate sequences before experiments,providing a strategy for the fabrication of SARS-CoV-2 neutralizing antibodies.A total of 128 sequences were obtained after sequencing 196 memory B cells,and 42 sequences were left after merging extremely similar ones and discarding incomplete ones,followed by homology modeling of the antibody variable region.Thirteen candidate sequences were expressed,of which three were tested positive for receptor binding domain recognition but only one was confirmed as having broad neutralization against several SARS-CoV-2 variants.The current study successfully obtained a SARS-CoV-2 antibody with broad neutralizing abilities and provided a strategy for antibody development in emerging infectious diseases using single memory B cell BCR sequencing and computer assistance in antibody fabrication.

Lower Bounds of Decay Rates for Solution to the Single-Layer Quasi-Geostrophic Model

In this paper, we study the long-time behavior of solutions of the single-layer quasi-geostrophic model arising from geophysical fluid dynamics. We obtain the lower bound of the decay estimate of the solution. Utilizing the Fourier splitting method, under suitable assumptions on the initial data, for any multi-index α, we show that the solution Ψ satisfies .

Scalable single sign-on system

To address the scalability and identity federation problems of the traditional single sign-on system, the proposed scheme divides the security systems into different security domains. Each security domain has its own security servers and service providers, and there are trust relationships between different security domains for identity federation. The security server is responsible for authentication and authorization inside the domain, and offers identity federation capability for different domains. The security assertion markup language （SAML） assertion is used as security token in the system for authentication, authorization, and identity federation. The design of the proposed single sign-on process is based on web service security framework and multiple security domains, and the authorization is always deployed in the local area inside the service provider＇ s security domain, which enables web service clients, both inside and outside their security domains, to access the services in a simple, scalable, standard and secure way.

Working Condition Real-Time Monitoring Model of Lithium Ion Batteries Based on Distributed Parameter System and Single Particle Model

Lithium ion batteries are complicated distributed parameter systems that can be described preferably by partial differential equations and a field theory. To reduce the solution difficulty and the calculation amount, if a distributed parameter system is described by ordinary differential equations （ODE） during the analysis and the design of distributed parameter system, the reliability of the system description will be reduced, and the systemic errors will be introduced. Studies on working condition real-time monitoring can improve the security because the rechargeable LIBs are widely used in many electronic systems and electromechanical equipment. Single particle model （SPM） is the simplification of LIB under some approximations, and can estimate the working parameters of a LIB at the faster simulation speed. A LIB modelling algorithm based on PDEs and SPM is proposed to monitor the working condition of LIBs in real time. Although the lithium ion concentration is an unmeasurable distributed parameter in the anode of LIB, the working condition monitoring model can track the real time lithium ion concentration in the anode of LIB, and calculate the residual which is the difference between the ideal data and the measured data. A fault alarm can be triggered when the residual is beyond the preset threshold. A simulation example verifies that the effectiveness and the accuracy of the working condition real-time monitoring model of LIB based on PDEs and SPM.

Examining the effect of adverse geological conditions on jamming of a single shielded TBM in Uluabat tunnel using numerical modeling

Severe shield jamming events have been reported during excavation of Uluabat tunnel through adverse geological conditions, which resulted in several stoppages at advancing a single shielded tunnel boring machine(TBM). To study the jamming mechanism, three-dimensional(3D) simulation of the machine and surrounding ground was implemented using the finite difference code FLAC3D. Numerical analyses were performed for three sections along the tunnel with a higher risk for entrapment due to the combination of overburden and geological conditions. The computational results including longitudinal displacement contours and ground pressure profiles around the shield allow a better understanding of ground behavior within the excavation. Furthermore, they allow realistically assessing the impact of adverse geological conditions on shield jamming. The calculated thrust forces, which are required to move the machine forward, are in good agreement with field observations and measurements. It also proves that the numerical analysis can effectively be used for evaluating the effect of adverse geological environment on TBM entrapments and can be applied to prediction of loads on the shield and preestimating of the required thrust force during excavation through adverse ground conditions.

Evaluation of NASA GISS Post-CMIP5 Single Column Model Simulated Clouds and Precipitation Using ARM Southern Great Plains Observations

The planetary boundary layer turbulence and moist convection parameterizations have been modified recently in the NASA Goddard Institute for Space Studies （GISS） Model E2 atmospheric general circulation model （GCM; post-CMIP5, hereafter P5）. In this study, single column model （SCM_P5） simulated cloud fractions （CFs）, cloud liquid water paths （LWPs） and precipitation were compared with Atmospheric Radiation Measurement （ARM） Southern Great Plains （SGP） groundbased observations made during the period 2002-08. CMIP5 SCM simulations and GCM outputs over the ARM SGP region were also used in the comparison to identify whether the causes of cloud and precipitation biases resulted from either the physical parameterization or the dynamic scheme. The comparison showed that the CMIP5 SCM has difficulties in simulating the vertical structure and seasonal variation of low-level clouds. The new scheme implemented in the turbulence parameterization led to significantly improved cloud simulations in P5. It was found that the SCM is sensitive to the relaxation time scale. When the relaxation time increased from 3 to 24 h, SCM_P5-simulated CFs and LWPs showed a moderate increase （10%-20%） but precipitation increased significantly （56%）, which agreed better with observations despite the less accurate atmospheric state. Annual averages among the GCM and SCM simulations were almost the same, but their respective seasonal variations were out of phase. This suggests that the same physical cloud parameterization can generate similar statistical results over a long time period, but different dynamics drive the differences in seasonal variations. This study can potentially provide guidance for the further development of the GISS model.

Single Point Positioning with Sequential Least-Squares Filter and Estimated Real-Time Stochastic Model

To obtain higher accurate position estimates, the stochastic model is estimated by using residual of observations, hence, the stochastic model describes the noise and bias in measurements more realistically. By using GPS data and broadcast ephemeris, the numerical results indicating the accurate position estimates at sub-meter level are obtainable.

Study on Strength and Life of Anisotropic Single Crystal Blade - Part I: Crystallographic Constitutive Models and Applications

The single crystal blade is one of the key technologies for improving the performance, durability and reliability of aero-engines and ground gas-turbine engines. However, the anisotropic mechanical properties of the single crystal material makes a great deal of difficulties on the development and the application of the single crystal blade, which is a challenge for the engineering application of the single crystal superalloy and the theoretic bases of the application. Some researches on the strength analysis and the life prediction of the anisotropic single crystal blade were carried out by the authors' research team. They are as follows. The crystallographic constitutive models for the plastic and the creep behaviors and the method of the rupture life prediction were established and verified. The tensile or the creep experiments for DD3 single crystal alloy with different orientations under different temperatures and different tensile rates or under different temperatures and different stress levels were carried out. The experimental data and the anisotropic properties at intermediate and high temperatures revealed by the experiments are significant for the application of the single crystal alloy. In addition, the experimental research for a kind of single crystal blade was also made. As the application of the researches the strength analysis and the life prediction were carried out for the single crystal blade of a certain aero-engine. In this part, the constitutive models and their applications are described, and the experimental research work will be described in part II.

Energy principle of ferroelectric ceramics and single domain mechanical model

Many physical experiments have shown that the domain switching in a ferroelectric material is a complicated evolution process of the domain wall with the variation of stress and electric field. According to this mechanism, the volume fraction of the domain switching is introduced in the constitutive law of ferroelectric ceramic and used to study the nonlinear constitutive behavior of ferroelectric body in this paper. The principle of stationary total energy is put forward in which the basic unknown quantities are the displacement ui, electric displacement Di and volume fraction pI of the domain switching for the variant I. Mechanical field equation and a new domain switching criterion are obtained from the principle of stationary total energy. The domain switching criterion proposed in this paper is an expansion and development of the energy criterion. On the basis of the domain switching criterion, a set of linear algebraic equations for the volume fraction PI of domain switching is obtained, in which the coefficients of the linear algebraic equations only contain the unknown strain and electric fields. Then a single domain mechanical model is proposed in this paper. The poled ferroelectric specimen is considered as a transversely isotropic single domain. By using the partial experimental results, the hardening relation between the driving force of domain switching and the volume fraction of domain switching can be calibrated. Then the electromechanical response can be calculated on the basis of the calibrated hardening relation. The results involve the electric butterfly shaped curves of axial strain versus axial electric field, the hysteresis loops of electric displacement versus electric filed and the evo- lution process of the domain switching in the ferroelectric specimens under uniaxial coupled stress and electric field loading. The present theoretic prediction agrees reasonably with the experimental results given by Lynch.

A new approach for time effect analysis of settlement for single pile based on virtual soil-pile model

A new approach is proposed to analyze the settlement behavior for single pile embedded in layered soils. Firstly, soil layers surrounding pile shaft are simulated by using distributed Voigt model, and finite soil layers under the pile end are assumed to be virtual soil-pile whose cross-section area is the same as that of the pile shaft. Then, by means of Laplace transform and impedance function transfer method to solve the static equilibrium equation of pile, the analytical solution of the displacement impedance fimction at the pile head is derived. Furthermore, the analytical solution of the settlement at the head of single pile is theoretically derived by virtue of convolution theorem. Based on these solutions, the influences of parameters of soil-pile system on the settlement behavior for single pile are analyzed. Also, comparison of the load-settlement response for two well-instrumented field tests in multilayered soils is given to demonstrate the effectiveness and accuracy of the proposed approach. It can be noted that the presented solution can be used to calculate the settlement of single pile for the preliminary design of pile foundation.

Investigation of modeling on single grit grinding for martensitic stainless steel

Single grit grinding is the simplified model to abstract the macro scale grinding.Finite element analysis is a strong tool to study the physical fields during a single grit grinding process,compared to experimental research.Based on the dynamic mechanical behavior of 2Cr12Ni4Mo3VNbN steel and the mathematical statistics of abrasive grit,modeling of the single grit grinding process was conducted by using commercial software AdvantEdge.The validation experiment was designed to validate the correctness of the FEA model by contrast with grinding force.The validation result shows that the FEA model can well describe the single grit grinding process.Then the grinding force and multi-physics fields were studied by experimental and simulation results.It was found that both the normal and tangential grinding forces were linearly related to the cutting speed and cutting depth.The maximum temperature is located in the subsurface of the workpiece in front of the grit,while the maximum stress and strain are located under the grit tip.The strain rate can reach as high as about 106 s–1 during the single grit grinding,which is larger than other traditional machining operations.

Active suspension control of a one-wheel car model using single input rule modules fuzzy reasoning and a disturbance observer

This paper presents the construction of an active suspension control of a one-wheel car model using fuzzy reasoning and a disturbance observer. The one-wheel car model to be treated here can be approximately described as a nonlinear two degrees of freedom system subject to excitation from a road profile. The active control is designed as the fuzzy control inferred by using single input rule modules fuzzy reasoning, and the active control force is released by actuating a pneumatic actuator. The excitation from the road profile is estimated by using a disturbance observer, and the estimate is denoted as one of the variables in the precondition part of the fuzzy control rules. A compensator is inserted to counter the performance degradation due to the delay of the pneumatic actuator. The experimental result indicates that the proposed active suspension system improves much the vibration suppression of the car model. Key words One-wheel car model - Active suspension system - Single input rule modules fuzzy reasoning - Pneumatic actuator - Disturbance observer Document code A CLC number TH16

Implementation of positive-operator-value measurements for single spin qubit via Heisenberg model

This paper shows that a proposal for implementing all possible two-operator positive-operator-value measurements of single spin qubit can be obtained via introducing another spin qubit as ancilla. The realization process is accomplished from the free evolution of the Heisenberg XX model by considering nearest-neighbour spin interaction. A controlled- NOT gate, which is a significant operator for this scheme is also constructed and the generalisation to multiple-operator is considered finally.

Similar Single-Difference Model and Its Algorithm for Solving GPS Monitoring Deformation Directly at Single Epoch

A new similar single-difference mathematical model (SS-DM) and its corresponding algorithmare advanced to solve the deformationof monitoring point directly in singleepoch. The method for building theSSDM is introduced in detail, and themain error sources affecting the accu-racy of deformation measurement areanalyzed briefly, and the basic algo-rithm and steps of solving the deform-ation are discussed.In order to validate the correctnessand the accuracy of the similar single-difference model, the test with fivedual frequency receivers is carried outon a slideway which moved in plane inFeb. 2001. In the test,five sessions areobserved. The numerical results oftest data show that the advanced mod-el is correct.

Multiscale modelling and simulation of single crystal superalloy turbine blade casting during directional solidification process

As the key parts of an aero-engine,single crystal(SX)superalloy turbine blades have been the focus of much attention.However,casting defects often occur during the manufacturing process of the SX turbine blades.Modeling and simulation technology can help to optimize the manufacturing process of SX blades.Multiscale coupled models were proposed and used to simulate the physical phenomena occurring during the directional solidification(DS)process.Coupled with heat transfer(macroscale)and grain growth(meso-scale),3D dendritic grain growth was calculated to show the competitive grain growth at micro-scale.SX grain selection behavior was studied by the simulation and experiments.The results show that the geometrical structure and technical parameters had strong influences on the grain selection effectiveness.Based on the coupled models,heat transfer,grain growth and microstructure evolution of a complex hollow SX blade were simulated.Both the simulated and experimental results show that the stray grain occurred at the platform of the SX blade when a constant withdrawal rate was used in manufacturing process.In order to avoid the formation of the stray crystal,the multi-scale coupled models and the withdrawal rate optimized technique were applied to the same SX turbine blade.The modeling results indicated that the optimized variable withdrawal rate can achieve SX blade castings with no stray grains,which was also proved by the experiments.

Model tests and numerical analyses on horizontal impedance functions of inclined single piles embedded in cohesionless soil

Horizontal impedance functions of inclined single piles are measured experimentally for model soil-pile systems with both the effects of local soil nonlinearity and resonant characteristics.Two practical pile inclinations of 5掳 and 10掳 in addition to a vertical pile embedded in cohesionless soil and subjected to lateral harmonic pile head loadings for a wide range of frequencies are considered.Results obtained with low-to-high amplitude of lateral loadings on model soil-pile systems encased in a laminar shear box show that the local nonlinearities have a profound impact on the horizontal impedance functions of piles.Horizontal impedance functions of inclined piles are found to be smaller than the vertical pile and the values decrease as the angle of pile inclination increases.Distinct values of horizontal impedance functions are obtained for the ＇positive＇ and ＇negative＇ cycles of harmonic loadings,leading to asymmetric force-displacement relationships for the inclined piles.Validation of these experimental results is carried out through three-dimensional nonlinear finite element analyses,and the results from the numerical models are in good agreement with the experimental data.Sensitivity analyses conducted on the numerical models suggest that the consideration of local nonlinearity at the vicinity of the soil-pile interface influence the response of the soil-pile systems.

Model experiment of rock blasting with single borehole and double free-surface

In order to improve the quality of laneways and tunnel excavation by drilling and blasting and by making effective use of explosive energy, a model experiment of rock blasting with a single borehole and a double free-surface was performed with the objective of studying the effect of parameters such as charge structure, free-surface and rock compressive strength on rock blasting.The model experiments indicate that:1) the smaller the rock compressive strength and density, the more distinctive the cavity expanding action by blasting;2) the powder factor in an air-decoupling charge structure is larger than that in a coupling charge structure, i.e., the explosive energy in an air-decoupling charge structure transferred to the rocks is less than that in a coupling charge structure;3) a free-surface improves the utilizations of explosive energy;4) an air-decoupling charge structure helps to maintain the integrity and stability of wall rock in controlled perimeter blasting, such as in roadways and tunnel excavation by drilling and blasting.

Comparative Analysis between Single Diode and Double Diode Model of PV Cell: Concentrate Different Parameters Effect on Its Efficiency

This research appraises comparative analysis between single diode and double diode model of photovoltaic (PV) solar cells to enhance the conversion efficiency of power engendering PV solar systems. Single diode model is simple and easy to implement, whereas double diode model has better accuracy which acquiesces for more precise forecast of PV systems performance. Exploration is done on the basis of simulation results and MATLAB tool is used to serve this purpose. Simulations are performed by varying distinct model parameters such as solar irradiance, temperature, value of parasitic resistances, ideality factor of diode and number of series and parallel connected solar cells used to assemble PV array. Conspicuous demonstration is executed to analyze effects of these specifications on the efficiency curve and power vs. voltage output characteristics of PV cell for specified models.

Correctness and accuracy of template-based modeled single chain fragment variable (scFv) protein anti-breast cancer cell line (MCF-7)

Multiple sequence alignments can be used in the template-based modelling of protein structures to build fragment-based assembly models. Therefore, useful functional information on the 3D structure of the anti-MCF-7 scFv protein can be obtained using available bioinformatics tools. This paper utilises several commonly-used bioinformatics tools and databases, including BLAST (Basic Local Alignment Search Tool), GenBank, PDB (Protein Data Bank), KABAT numbering and SWISS-MODEL, to gain specific functional insights into the anti-MCF-7 scFv protein and the assembly of single-chain fragment variable (scFv) antibodies, which consist of a variable heavy chain (VH) and a variable light chain (VL) connected by the linker (Gly4-Ser)3. The linker has been built as a loop structure using the Insight II software. The accuracy of the loop structure has been evaluated using Root Mean Square Deviation (RMSD). The accuracies of the VL and VH template-based structures are enhanced by using the evaluation methods Verify3D, ERRAT and Ramchandran plotting, which measure the error in the residues. In the results, 100% of the light-chain residues scored above 0.2, whereas 88.5% of the heavy-chain residues’ scored above 0.15 in the Verify3D evaluation method. Meanwhile, using ERRAT, the alignments of both chains scored more than 70% in space. Additionally, the Ramchandran plot evaluation method showed large numbers of residues in the favoured areas in both chains;these findings demonstrated that all of the chosen templates were the best candidates.