基于mRMR-BO优化Stacking集成模型的NO_(x)浓度动态软测量

针对火电厂选择性催化还原(selective catalytic reduction,SCR)烟气脱硝系统中,由于影响入口NO_(x)质量浓度因素过多及系统大迟延大惯性,导致入口NO_(x)质量浓度难以准确及时测量的问题,提出了利用最大相关-最小冗余算法(max-relevance and min-redundancy,mRMR)结合贝叶斯优化算法(Bayesian optimization,BO)优化Stacking集成模型的SCR烟气脱硝系统入口NO_(x)质量浓度动态软测量模型。针对动态NO_(x)生成过程中静态单一模型预测精度降低及辅助变量与入口NO_(x)质量浓度时间异步的问题,利用mRMR-BO结合模型进行辅助变量筛选,Copula熵(copula entropy,CE)确定辅助变量迟延,BO结合模型确定辅助变量阶次,将TCN及LASSO利用Stacking法集成,使用含有迟延时间及阶次信息的辅助变量构建动态Stacking集成软测量模型。仿真结果显示:集成模型较TCN及LASSO单一网络的均方根误差、平均绝对误差、平均绝对百分比误差最小;动态集成模型对比静态集成模型,预测精度更高,能够实现对入口NO_(x)质量浓度的准确软测量。

Solvents incubatedπ-πstacking in hole transport layer for perovskite-silicon 2-terminal tandem solar cells with 27.21%efficiency

Room temperature sputtered inorganic nickel oxide(NiO_(x))is one of the most promising hole transport layers(HTL)for perovskite-sillion 2-terminal tandem solar cells with the aid of ultrathin and compact organic layers to passivate the surface defects.In this study,the aromatic solvent with different substituent groups was used to regulate the conformation of poly[bis(4-phenyl)(2,4,6-trimethylphenyl)am ine](PTAA)layer.As a result,the single-junction perovskite solar cell(PSC)gained a power conversion efficiency(PCE)of 20.63%,contributing to a 27.21%efficiency for monolithic perovskite/silicon(double-side polished)2-terminal tandem solar cell,by applying the alkyl aromatic solvent to enhance theπ-πstacking of PTAA molecular chains.The tandem solar cell can maintain 95%initial efficiency after aging over 1000 h.This study provides a universal approach for improving the photovoltaic performance of NiO_(x)/polymer-based perovskite/silicon tandem solar cells and other single junction inverted PSCs.

Whole-spacecraft hybrid vibration isolation based on piezoelectric stacks and viscoelastic material

In order to improve the performance of whole-spacecraft vibration isolation systems,choosing piezoelectric stacks and viscoelastic material as the active and passive vibration isolation components,an innovative whole-spacecraft hybrid vibration isolation system (WSHVIS) is designed and studied.The finite element method is used to establish the dynamic model of WSHVIS and analyze its frequency response characteristic.According to the analysis results,eigensystem realization algorithm is applied to obtain the minimum-order state-space model of WSHVIS,which is used to design controller.On this basis,off-line simulation and on-line realization for the WSHVIS is performed.The simulation and experimental results showed that WSHVIS can effectively reduce the vibration loads transmitted from launch vehicle to spacecraft.Compared with passive vibration isolation system,the hybrid vibration isolation system has a significant inhibitory effect on the low-frequency vibration components,and can greatly increase the safety and reliability of spacecraft.

π-π Stacking, Hydrogen Bonding and Magnetic Coupling Mechanism on a Mono-nuclear Cu^Ⅱ Complex

A new mono-nuclear CuII complex [Cu（DPP）（DP）Br]（ClO4）H2O （DPP = 2-（3,5- dimethyl-1H-pyrazol-1-yl）-1,10-phenanthroline, DP = 3,5-dimethyl-1H-pyrazole） has been syn- thesized with 2-（3,5-dimethyl-1H-pyrazol-1-yl）-1,10-phenanthroline and 3,5-dimethyl-1H-pyrazole as ligands, and its crystal structure was determined by X-ray crystallography. The crystal is of monoclinic system, space group P21/c with a = 13.765（2）, b = 17.044（3）, c = 10.9044（16）, β= 97.112（2）°, V = 2538.5（6）3, Z = 4, C22H24BrClCuN6O5, Mr = 631.37, Dc = 1.652 g/cm3, F（000） = 1276 and μ= 2.585 mm-1. In the crystal, DPP functions as a tridentate ligand and CuII ions assume a distorted square pyramidal geometry with Br atom lying on the apex, and at the same time, there is π-π stacking between adjacent complexes, which deals with two 1,10-phenanthroline plane rings. In addition to the π-π stacking, there are C-H···Br non-classic hydrogen bonds between adjacent complexes. The theoretical calculations reveal that the π-π stacking and C-H···Br non-classic hydrogen bond result in a weak anti-ferromagnetic interaction with 2J = -5.34 cm-1 and a weak ferromagnetic 2J = 5.92 cm-1, respectively. The magnetic coupling sign from the π-π stacking could be explained with McConnell I spin-polarization mechanism.

Investigation into rail corrugation in high-speed railway tracks from the viewpoint of the frictional self-excited vibration of a wheel–rail system

A finite element vibration model of a multiple wheel-rail system which consists of four wheels, one rail, and a series of sleepers is established to address the problem of rail corrugation in high-speed tracks. In the model, the creep forces between the wheels and rail are considered to be saturated and equal to the normal contact forces times the friction coefficient. The oscillation of the rail is coupled with that of wheels in the action of the saturated creep forces. When the coupling is strong, self- excited oscillation of the wheel-rail system occurs. The self-excited vibration propensity of the model is analyzed using the complex eigenvalue method. Results show that there are strong propensities of unstable self-excited vibrations whose frequencies are less than 1,200 Hz under some conditions. Preventing wheels from slipping on rails is an effective method for suppressing rail corrugation in high-speed tracks.

Coupled extension and thickness-twist vibrations of lateral field excited AT-cut quartz plates

In this paper, the coupled extension and thickness- twist vibrations are studied for AT-cut quartz plates under Lateral Field Excitation （LFE） with variations along the x1- direction. Mindlin＇s two-dimensional equations are used for anisotropic crystal plates. Both free and electrically forced vibrations are considered. Important vibration characteristics are obtained, including dispersion relations, frequency spectra, and motional capacitances. It is shown that, to avoid the effects of the couplings between extension and thickness-twist vibrations, a series of discrete values of the length/thickness ratio of the crystal plate need to be excluded. The results are of fundamental significance for the design of LFE resonators and sensors.

Nanoscale mass sensing based on vibration of single-layered graphene sheet in thermal environments

Based on vibration analysis, single-layered graphene sheet （SLGS） with multiple attached nanoparticles is developed as nanoscale mass sensor in thermal environments. Graphene sensors are assumed to be in simplysupported configuration. Based on the nonlocal plate the- ory which incorporates size effects into the classical theory, closed-form expressions lot the frequencies and relative fre- quency shills of SLGS-based mass sensor are derived using the Galerkin method. The suggested model is justified by a good agreement between the results given by the present model and available data in literature. The effects of tem- perature difference, nonlocal parameter, the location of the nanoparticle and the number of nanoparticles on the relative frequency shift of the mass sensor are also elucidated. The obtained results show that the sensitivity of the SLGS- based mass sensor increases with increasing temperature difference.

A Silver Complex of 6,7-Dicyanodipyridoquinoxaline:π-Stacking Interactions and Luminescence

The reaction of 6,7-dicyanodipyridoquinoxaline （DICNQ） with AgNO3 in a 1：1 molar ratio by solution method gave a new complex [Ag（DICNQ）2]NO3 1. Single-crystal X-ray diffraction analysis reveals that the complex crystallizes in the space group Ibca of orthorhombic system with eight formula units in a cell. Crystal data for 1： a = 15.7055（17）, b = 18.411（2）, c = 20.680（2）A, V = 5979.7（11）A3, Z = 8, C32Hl2AgN13O3, Mr = 734.42, Dc = 1.632 g/cm3, μ= 0.734 mm-1, F（000） = 2928, S = 1.023 and T= 293（2） K. The final R = 0.0659 and wR = 0.1927 for 2118 observed reflections with I 〉 2σ（I）, and R = 0.0801 and wR = 0.2196 for all data. The complex builds up a packing structure by π-π stacking interactions and shows a luminescent feature.

A New Cadmium(Ⅱ) Coordination Polymer Extended through Hydrogen Bonds and π-π Stacking Interactions: Synthesis and Photoluminescence Property

A new coordination polymer, {[Cd(OPY)(tdc)(HO)]·H2 O}n(OPY = 4,4?-(oxybis(4,1-phenylene))dipyridine, H2 tdc = thiophene-2,5-dicarboxylic acid), has been synthesized hydrothermally based on a V-shaped ligand OPY. The structure was fully characterized by elemental analysis, FT-IR spectroscopy, and X-ray single-crystal diffraction analysis. In1, two OPY ligands and one water molecule acted as terminal ligands coordinating to Cdcation to form [Cd(OPY)HO]units, which are then linked by tdc2-ligands to generate a one-dimensional chain. Every two adjacent chains linked by extensive O–H···O hydrogen bonds constitute one-dimensional double-chains, and such chains are extended into two-dimensional layers via O–H···N hydrogen bonds. These layers are further connected to form a three-dimensional supramolecular architecture via π-π stacking interactions. In addition, the thermal stability and solid state fluorescence property of 1 were also investigated.

NMR Parameters and Vibrational Investigation of 2-Dicyanovinyl-5-(4-ethoxyphenyl) thiophene by ab initio HF and DFT Calculations

Optimized geometry and harmonic vibrational frequency of 2-dicyanovinyl-5-（4- ethoxyphenyl）thiophene （C16Hj2N2OS） are calculated at the HF/6-31＋＋G（d,p） and B3LYP/6- 311 ＋＋G（d,p） levels. Mulliken charges in the ground state are also calculated. The research shows the presence of intermolecular interaction in the title compound. The scaled harmonic vibrational frequencies have been compared with experimental FT-IR spectra. A detailed interpretation of the infrared spectra of the title compound is reported. The theoretical spectrograms for IR spectra of the title compound have been constructed, The isotropic chemical shift computed by 13C and 1H NMR analyses also shows good agreement with the experimental observations.

Preparation, Structure and Properties of 3D Supramolecular Architecture, on the Basis of Hydrogen Bonds and π-π Stacking Between 2D Layers, with Windmill Building Blocks

A novel three-dimensional（3D） supramolecular architecture, {[Nd（OH-BDC）（OH-HBDC）（H2O）2]·2HaO）n（1） （OH-H2BDC=5-hydroxyisophthalic acid）, which was formed through hydrogen bonds and π-π stacking between two-dimensional（2D） layers, was hydrothermally synthesized and characterized by single-crystal X-ray diffraction. Windmill building blocks, which consist of two nine-coordinated metal centers and four OH-H2BDC groups are connected through two carboxyl groups, to lead to a one-dimensional infinite inorganic chain（… M--O--C--O--M…） along the [100] direction. An observed intense blue luminescence with an emission band peaked at 390 nm for compound 1 may results from ligand-to-metal charge transfer（LMCT）. Variable-temperature magnetic susceptibility of compound 1 was investigated and the value was deviated from the Curie-Weiss law.

Self-aggregating behavior of poly(4-vinyl pyridine)and the potential in mitigating sand production based onπ-πstacking interaction

Unconsolidated sandstone reservoirs are most susceptible to sand production that leads to a dramatic oil production decline.In this study,the poly(4-vinyl pyridine)(P_(4)VP)incorporated with self-aggregating behavior was proposed for sand migration control.The P_(4)VP could aggregate sand grains spontaneously throughπ-πstacking interactions to withstand the drag forces sufficiently.The influential factors on the self-aggregating behavior of the P_(4)VP were evaluated by adhesion force test.The adsorption as well as desorption behavior of P_(4)VP on sand grains was characterized by scanning electron microscopy and adhesion force test at different pH conditions.The result indicated that the pH altered the forms of surface silanol groups on sand grains,which in turn affected the adsorption process of P_(4)VP.The spontaneous dimerization of P_(4)VP molecules resulting from theπ-πstacking interaction was demonstrated by reduced density gradient analysis,which contributed to the self-aggregating behavior and the thermally reversible characteristic of the P_(4)VP.Dynamic sand stabilization test revealed that the P_(4)VP showed wide pH and temperature ranges of application.The production of sands can be mitigated effectively at 20-130℃ within the pH range of 4-8.

π-π Stacking and Magnetic Coupling Mechanism on a Mono-nuclear Mn(Ⅱ) Complex

A new mono-nuclear Mn（Ⅱ） complex [Mn（MPT）2（NCS）（HOCH3）]ClO4（MPT = 2-methoxyl-1,10-phenanthroline） has been synthesized with 2-methoxyl-1,10-phenanthroline and thiocyanate anion as ligands,and its crystal structure was determined by X-ray crystallography.The crystal data：monoclinic system,space group P21/c with a = 12.8849（17）,b = 15.684（2）,c = 14.2703（19） ,β = 92.126（2）°,V = 2881.9（7） 3,Z = 4,C28H24ClMnN5O7S,Mr = 664.97,Dc = 1.533 g/cm3,F（000） = 1364 and μ = 0.679 mm-1.In the crystal,MPT functions as a bidentate ligand and Mn（Ⅱ） ion assumes a distorted octahedral geometry.In the crystal there are two types of π-π stacking interactions among the adjacent complexes,which involves 1,10-phenanthroline rings.The theoretical calculations reveal that the two types of π-π stacking resulted in a weak anti-ferromagnetic coupling with 2J =-14.68 cm-1 and a weak ferromagnetic coupling with 2J = 0.70 cm-1,respectively.The theoretical calculations also reveal that there are both spin polarization and spin delocalization in the two π-π stacking systems,and the magnetic coupling signs are unable to explain with McConnell I spin-polarization mechanism.

Theoretical Investigations on the π-π Stacking Interactions in Phenol-Water Complexes

Non covalent interactions are quite common in all kinds of π-systems, such as π-π interactions, long range/short range van der waal force of interactions, ion-π interactions etc. Ab initio calculations are well established and account well for the experimental long range interaction energies for small clusters of aromatic molecules and most of the calculations were carried out using the MPn methods. If a reasonably large basis set is used to calculate the stacking interaction energies for a cluster (dimer, trimer etc.) of aromatic molecules then the electron-electron correlation energy may be properly calculated. Moreover, ab initio calculations for aromatic π-systems show that the calculated stacking interaction energies highly depend on the basis set used and the electron correlation energy. In this investigation, the electron correlation of the stacked hydrated phenol systems has been accounted at MP2 level of calculations. We have calculated the π-π stacking interaction energies of the hydrated phenolic systems with different conformations.

Quantum Mechanical Study on the π-π Stacking Interaction and Change in Conformation of Phenolic Systems with Different Intermolecular Rotations

Aromatic systems like phenol, diphenol, cyano benzene, chloro benzene, aniline etc shows effective π-π stacking interactions, long range van der Waals forces;ion-π interactions etc. and these forces of interactions play an crucial role in the stability of stacked π-dimeric system. On the other hand, substituents and conformational change in the stacked dimmers of aromatic system may also change the stability of different stacked dimers. In this current study, stacked phenolic dimmers (both phenol and diphenol) have been taken for investigation of the stacking π-π interaction. But, the stacking interactions are also greatly affected by the conformational change with internal rotation (i.e. dihedral angle, φ) between the stacked dimers. It is generally accepted that larger basis sets are required for the highly accurate calculation of interaction energies for any stacked aromatic models. But, it has recently been reported that M062X/6-311++G(d,p) basis set is effectively better than that of B3LYP/6-311++G(d,p) for determining the interaction energies for any kind of long range interaction in aromatic systems. Therefore, all the calculations were carried out by using M062X/6-311++G(d,p) basis set. However, in most of the cases the calculated π-π stacking interaction energies show almost same result for both DFT and ab initio methods.

Molecule-based vertical transistor via intermolecular charge transport throughπ-πstacking

Theπ-πstacking is a well-recognized intermolecular interaction that is responsible for the construction of electron hopping channels in numerous conducting frameworks/aggregates.However,the exact role ofπ-to-πchannels within typical single crystalline organic semiconductors remains unclear as the orientations of these molecules are diverse,and their control usually requires additional side chain groups that misrepresent the intrinsic properties of the original semiconducting molecules.Therefore,the construction of conduction channels with intrinsicπ-πstacking in the molecule-based device is crucial for the utilization of their unique transport characteristics and understanding of the transport mechanism.To this end,we present a molecular intercalation strategy that integrates two-dimensional layered materials with functional organic semiconductor molecules for functional molecule-based electronics.Various organic semiconductor molecules can be effectively intercalated into the van der Waals gaps of semi-metallic TaS_(2) withπ-πstacking configuration and controlled intercalant content.Our results show that the vertical charge transport in the stacking direction shows a tunneling-dominated mechanism that strongly depends on the molecular structures.Furthermore,we demonstrated a new type of molecule-based vertical transistor in which TaS_(2) andπ-πstacked organic molecules function as the electrical contact and the active channel,respectively.On/off ratios as high as 447 are achieved under electrostatic modulation in ionic liquid,comparable to the current state-of-the-art molecular transistors.Our study provides an ideal platform for probing intrinsic charge transport acrossπ-πstacked conjugated molecules and also a feasible approach for the construction of high-performance molecule-based electronic devices.

Seismic Sequence in Carbonate Rocks By Vibrational Liquefaction

On the basis of the records of strong seismic events taking place in soft carbonate sediments, a new seismic sequence system of vibrational liquefaction is established, which consists of a series of units, such as escaped structure of micrite veins and liquefied deformation formed in the period of seismic liquefaction, land subsidence structure after liquefaction, tsunamic hummocky and turbidite produced by seismic events, This sequence is a generalization and summation of field observation in vast areas, which shows the whole process of a strong seismic event and provides an unified theoretical explanation. The pattern of the seismic sequence by vibrational liquefaction provides one of correlation standards for geologists in the field to discriminate events in carbonate sequences. Based on the pattern of seismic sequence, the authors first advance a new conception of the Palaeo-Tanlu (Tancheng-Lujiang) Zone and discuss primarily its geological significations.

Synchronization of three homodromy coupled exciters in a non-resonant vibrating system of plane motion

In this paper, the synchronization problem of three homodromy coupled exciters in a non-resonant vibrating system of plane motion is studied. By introducing the average method of modified small parameters, we deduced dimensionless coupling equation of three exciters, which converted the problem of synchronization into that of the existence and stability of zero solutions for the average differential equations of the small parameters. Based on the dimensionless coupling torques and characteristics of the cor- responding limited functions, the synchronization criterion for three exciters was derived as the absolute value of dimensionless residual torque difference between arbitrary two motors being less than the maximum of their dimensionless coupling torques. The stability criterion of its synchronous state lies in the double-condition that the inertia coupling matrix is positive definite and all its elements are positive as well. The synchronization determinants are the coefficients of synchronization ability, also called as the general dynamical symmetry coefficients. The double-equilibrium state of the vibrating system is manifested by numeric method, and the numeric and simulation results derived thereof indicate the indispensable and crucial role the structural parameters of the vibrating system play in the stability criterion of synchronous operation. Besides, by adjusting its structural parameters, the elliptical motion of the vibrating system successfully met the requirements in engineering applications.

Vibration analysis of axisymmetric functionally graded viscothermoelastic spheres

The present study focuses on the analysis of free vibrations of axisymmetric functionally graded hollow spheres. The material is assumed to be graded in radial di- rection with a simple power law. Matrix Frrbenious method of extended power series is employed to derive the analytical solutions for displacement, temperature, and stresses. The dispersion relations for the existence of various types of pos- sible modes of vibrations in the considered hollow sphere are derived in a compact form. In order to explore the character- istics of vibrations, the secular equations are further solved by using fixed point iteration numerical technique with the help of MATLAB software. The numerical results have been presented graphically for polymethyl methecrylate materials in respect of natural frequencies, frequency shift, inverse quality factor, displacement, temperature change, and radial stress.

Pi Stacking Interactions in Two TPT Derivatives and Their Photoluminescence Characters

π-π Stacking in the 2,4,6-tris（4-pyridyl）-1,3,5-triazine aromatic nitrogen-containing ligand and its metal-ligand complex Zn（TPT）2（H2O）4（OH）2 1 has been investigated by single-crystal X-ray diffraction analyses. The stacking mode of the ligand changes from the offset conformation to a perfect face-to-face alignment with the coordination to the zinc centers. The structure features are correlated with their solid-state luminescence properties. With excitation at 360 nm, free TPT ligand gives a strong fluorescent emission at 455 nm and the ligand-centered emission of the metal-ligand complex occurs at the same wavelength with lower emission intensity. The distance between the aromatic rings responds to the difference of luminescence characters.