基于小波域相子的电压暂降特征提取与成因辨识

有效提取电压暂降的特征并进行成因辨识是确定治理方案的前提。在多分辨分析基础上发展起来的离散小波变换(DWT)具有简单、快速和信息非冗余等特点,但一般认为不易于提取电压暂降信号的相位跳变特征。基于小波域相子方法对电压暂降的幅值和相角特征进行了有效提取。通过小波域相子的幅值和相位信息构造出电压暂降成因辨识特征指标。最后采用支持向量机(SVM)方法进行了电压暂降成因的辨识。结果表明,所提方法可以有效实现电压暂降的特征提取和成因辨识。

夫朗和费衍射现象的矢量分析方法——相子扇形图示

介绍了一种解释夫朗和费衍射现象的矢量图示方法———相子扇形图示 ,通过分析矢量扇形分布的对称性和密集性 ,简单直观地说明了夫朗和费衍射图样主极大、次极大及极小的存在条件 ,同时根据矢量图示简化了强度分布公式的推导过程 。

Study of thermal decoherence of harmonic oscillators

The thermal decoherence of harmonic oscillators is investigated here.The quantum system presented here is a one-dimensional oscillator with angular frequency,which is surrounded by a thermal bath of environmental oscillators.There are various environmental oscillators with different angular frequency(below an ultraviolet cutoff).At the beginning,the quantum system is a pure state and the environmental oscillators are in thermodynamic equilibrium with temperature.After a period,the system-environment interactions inspire significant decoherence of the quantum state.Such decoherence is displayed by explicit calculations of the purity and von Neumann entropy of the quantum system.It is worth noting that the decoherence could be significant even in the weak coupling and low temperature case due to the large amount of environmental degrees of freedom.Since the decoherence process is inspired between the quantum system and an ordinary thermal environment here,the thermal decoherence result is quite general.

Computational Simulation of Aptamer-target Binding Mechanisms

Aptamers are a type of single-chain oligonucleotide that can combine with a specific target.Due to their simple preparation,easy modification,stable structure and reusability,aptamers have been widely applied as biochemical sensors for medicine,food safety and environmental monitoring.However,there is little research on aptamer-target binding mechanisms,which limits their application and development.Computational simulation has gained much attention for revealing aptamer-target binding mechanisms at the atomic level.This work summarizes the main simulation methods used in the mechanistic analysis of aptamer-target complexes,the characteristics of binding between aptamers and different targets(metal ions,small organic molecules,biomacromolecules,cells,bacteria and viruses),the types of aptamer-target interactions and the factors influencing their strength.It provides a reference for further use of simulations in understanding aptamer-target binding mechanisms.

实小波变换提取相位信息方法研究

理论上快速离散小波变换(RDWT)的近似系数s(n)、细节系数w(n)中包含被分析信号的所有信息,包括相位信息,因此相位信息可利用RDWT提取。该文提出三种从RDWT的s(n)、w(n)系数中提取相位信息的方法,与现有的用复小波变换提取相位信息的方法相比,该文方法具有RDWT特有的简单、快速、信息非冗余等显著优点,而且对每个尺度上的小波变换系数进行正交化处理,便可借助小波域相子提取该尺度上的一种频率分量的真实相位,这些特点是现有方法不可能同时具备的。对Matlab测试波形的分析证明了该文方法提取的相位信息是正确的。

Machine learning molecular dynamics simulations of liquid methanol

As the simplest hydrogen-bonded alcohol,liquid methanol has attracted intensive experimental and theoretical interest.However,theoretical investigations on this system have primarily relied on empirical intermolecular force fields or ab initio molecular dynamics with semilocal density functionals.Inspired by recent studies on bulk water using increasingly accurate machine learning force fields,we report a new machine learning force field for liquid methanol with a hybrid functional revPBE0 plus dispersion correction.Molecular dynamics simulations on this machine learning force field are orders of magnitude faster than ab initio molecular dynamics simulations,yielding the radial distribution functions,selfdiffusion coefficients,and hydrogen bond network properties with very small statistical errors.The resulting structural and dynamical properties are compared well with the experimental data,demonstrating the superior accuracy of this machine learning force field.This work represents a successful step toward a first-principles description of this benchmark system and showcases the general applicability of the machine learning force field in studying liquid systems.

Formation of mesophase microbeads from bulk mesophase pitch induced by fullerene

A transformation of naphthalene-based coalescenced mesophase pitch(NMP)to mesophase microbeads was achieved by heating a mixture of NMP and fullerene(C_(60)).This is different from the conventional process of the liquid-phase carbonization of isotropic pitch to the emergence of carbon microbeads in the matrix and finally their growth to form a 100%anisotropic bulk meso-phase,but rather a reverse transformation.The effects of C_(60) loading and reaction temperature on the morphological transformation of mesophase were investigated by polarizing optical and scanning electron microscopies.The physical changes in the NMP induced by C_(60) were characterized by thermogravimetric analysis,Fourier transform infrared spectroscopy,X-ray diffractometry and Raman spectroscopy.The results show that the coalesced NMP can be converted to a spherical type at 300-320℃ with the addition of 5%C_(60),and the size of the mesophase microbeads increases with increasing temperature.Furthermore,a model is established to ex-plain the unique induction effect of C_(60) in the transformation process.This work makes the morphological transformation of MP con-trollable,and provides a new idea for the understanding and research of mesophase pitch.

Al-Ni-Rh复杂合金相中特殊面缺陷的电子显微学研究

利用高分辨透射电子显微学方法,研究了复杂合金相ξ-′Al-Ni-Rh和-ξAl-Ni-Rh相中一种特殊类型面缺陷。这种面缺陷的晶体学特点是,其结构特征不仅涉及描述通常晶体中面缺陷的平移矢量,而且还涉及原子团簇之间的位置交换。而后者通常出现在不具平移周期性的准晶中,称为相子缺陷。研究表明,这种特殊的面缺陷不仅呈现随机分布状态,也可周期性排列形成新的大晶胞调制结构。此外,本文还将报道与这种特殊面缺陷相关的晶界、畴界、孪晶、层错等面缺陷的研究。

Charge-balanced codoping enables exceeding doping limit and ultralow thermal conductivity

Materials with low thermal conductivity are applied extensively in energy management,and breaking the amorphous limits of thermal conductivity to solids has attracted widespread attention from scientists.Doping is a common strategy for achieving low thermal conductivity that can offer abundant scattering centers in which heavier dopants always result in lower phonon group velocities and lower thermal conductivities.However,the amount of equivalent heavyatom single dopant available is limited.Unfortunately,nonequivalent heavy dopants have finite solubility because of charge imbalance.Here,we propose a charge balance strategy for SnS by substituting Sn2+with Ag^(+)and heavy Bi^(3+),improving the doping limit of Ag from 2%to 3%.Ag and Bi codoping increases the point defect concentration and introduces abundant boundaries simultaneously,scattering the phonons at both the atomic scale and nanoscale.The thermal conductivity of Ag0.03Bi0.03Sn0.94S decreased to 0.535 W·m^(−1)·K^(−1)at room temperature and 0.388 W·m^(−1)·K^(−1)at 275°C,which is below the amorphous limit of 0.450 W·m^(−1)·K^(−1)for SnS.This strategy offers a simple way to enhance the doping limit and achieve ultralow thermal conductivity in solids below the amorphous limit without precise structural modification.

Remote electron effects and π-π interactions of α-diimine nickel complexes

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

Structure and Vibrational Spectroscopy of 2-Methylallyl Alcohol

The intramolecular O−H…πhydrogen bond has garnered significant research interest in recent decades.In this work,we utilized the infrared(IR)-vacuum-ultraviolet(VUV)nonresonant ionization detected IR spectroscopy(NRID-IR)method to study the molecular structure of neutral and cationic 2-methylallyl alcohol(MAA,CH_(2)=C(CH_(3))−CH_(2)−OH).Density functional theory calculations revealed five stable neutral and three stable cationic MAA conformers,respectively.Two neutral MAA conformers are expected to have an O−H…πintramolecular hydrogen bond interaction,based on the structural characterization that the OH group is directed toward the C=C double bond.The IR spectra of both neutral(2700−3700 cm^(−1))and cationic MAA(2500−7200 cm^(−1))were measured,and the anharmonic IR spectra were calculated at the B3LYP-D3(BJ)/def2-TZVPP level.The OH stretching vibration frequency of neutral MAA was observed at 3656 cm−1,slightly lower than those of methanol and ethanol.In contrast,the OH stretching vibration of cationic MAA was red-shifted by about 140 cm^(−1)compared to neutral MAA.The interaction region indicator and natural bond orbital analysis suggest that the O−H…πinteraction in neutral MAA is weak,and may not play a major role in stabilizing the neutral MAA.

Tunneling Electrons Triggered Energy Transfer between Coherently Coupled Donor-Acceptor Molecules

Energy transfer is ubiquitous in natural and artificial lightharvesting systems,and coherent energy transfer,a highly efficient energy transfer process,has been accepted to play a vital role in such systems.However,the energy oscillation of coherent energy transfer is exceedingly difficult to capture because of its evanescence due to the interaction with a thermal environment.Here a microscopic quantum model is used to study the time evolution of electrons triggered energy transfer between coherently coupled donoracceptor molecules in scanning tunneling microscope(STM).A series of topics in the plasmonic nanocavity(PNC)coupled donor-acceptor molecules system are discussed,including resonant and nonresonant coherent energy transfer,dephasing assisted energy transfer,PNC coupling strength dependent energy transfer,Fano resonance of coherently coupled donor-acceptor molecules,and polariton-mediated energy transfer.

半群的拟合性

本文对半群的拟合性进行了讨论,得到如下结论:如果半群S含有拟相子集,其中存在可拟合再生元,存在相斥性的子半群运算子集,满足部份聚合条件,存在S的子集,使得任意的收缩半群不存在相应的顺次,并且每一个收缩半群存在不可分解的相关元,则S为拟合半群.半群S含有的拟相子集C,可生成n个拟相子半群,存在属于C的子半群,对于半群S的同态半群有映射相关性,存在S的一个类半群F,使得F的同态相半群具有拟同性.则半群S为一个拟合半群。

Dynamics of Nonlinear Waves in(2+1)-Dimensional Extended Boiti-Leon-Manna-Pempinelli Equation

Based on the Hirota bilinear method,this study derived N-soliton solutions,breather solutions,lump solutions and interaction solutions for the(2+1)-dimensional extended Boiti-Leon-Manna-Pempinelli equation.The dynamical characteristics of these solutions were displayed through graphical,particularly revealing fusion and ssion phenomena in the interaction of lump and the one-stripe soliton.

球墨铸铁的强度与显微组织关系

金属材料的强度，与显微组织有密切关系，球墨铸铁亦不例外。但球墨铸铁中的球墨，有它的特殊性，从而使现有的关系式，不能直接应用。作者曾建立了以相子观点为依据的两相组织关系式，现再参照球墨的特殊性，建立了一个新的球墨铸铁强度与显微组织之间的关系式。经用许多实验数据的验证，都能符合。

Mechanical properties and electronic structures of MgCu_2, Mg_2Ca and MgZn_2 Laves phases by first principles calculations

Mechanical properties and electronic structure of MgCu2, Mg2 Ca and MgZn2 phases were investigated by means of first principles calculations from CASTEP program based on density functional theory（DFT）. The calculated lattice parameters are in good agreement with the experimental and literature values. The calculated heat of formation and cohesive energies showed that MgCu2 has the strongest alloying ability and structural stability. Elastic constants of MgCu2, Mg2 Ca and MgZn2 were calculated, and the bulk moduli, shear moduli, elastic moduli and Poisson ratio were derived. The calculated results show that MgCu2, Mg2 Ca and MgZn2 are all ductile phases. Among the three phases, MgCu2 has the strongest stiffness and the plasticity of MgZn2 phase is the best. Melting points of the three phases were predicted using cohesive energy and elastic constants. Density of states（DOS）, Mulliken population, electron occupation number and charge density difference were discussed. Finally, Debye temperature was calculated and discussed.

Ageing process of pre-precipitation phase in Ni_(0.75)Al_(0.05)Fe_(0.2) alloy based on phase field method

By utilizing phase field method combined with analysis on free energy and interatomic potentials, pre-precipitation phase formation and transformation process of Ni0.75Al0.05Fe0.2 alloy in early precipitation stage during the ageing process under 1 000 K were studied. And free energy, microstructures, compositions and volume fractions of pre-precipitation phase and equilibrium phase were analyzed. The simulation results indicate that nonstoichiometric Llo pre-precipitation phase formed first, and then would gradually transform into L12 equilibrium phase. It is discovered that the phase transformation process was closely related to free energy and interatomic potentials. Additionally, it is revealed that free energy of Llo pre-precipitation phase was higher and interatomic potential was smaller than that of L12 equilibrium phase. Therefore, it is concluded that Llo phase was unstable, and phase transformation would occur to L12 which was more stable.

Preparation, characterization, and catalytic performance of high efficient CeO_2-MnO_x-Al_2O_3 catalysts for NO elimination

A series of CeO2‐MnOx‐Al2O3 mixed oxide catalysts （Ce：Mn：Al mole ratio=6：4：x, x=0.25, 0.5, 1, 2） were prepared by a simple one‐step inverse co‐precipitation method to investigate the influence of the incorporation of Al3＋ into CeO2‐MnOx mixed oxides. CeO2‐MnOx, CeO2‐Al2O3, and MnOx‐Al2O3 mixed oxides, and CeO2 were prepared by the same method for comparison. The samples were characterized by XRD, Raman, N2 physisorption, H2‐TPR, XPS, and in situ DRIFTS. The catalytic re‐duction of NO by CO was chosen as a model reaction to evaluate the catalytic performance. The incorporation of a small amount of Al3＋into CeO2‐MnOx mixed oxides resulted in a decrease of crys‐tallite size, with the increase of the BET specific surface area and pore volume, as well as the in‐crease of Ce3＋and Mn4＋. The former benefits good contact between catalyst and reactants, and the latter promotes the adsorption of CO and the desorption, conversion and dissociation of adsorbed NO. All these enhanced the catalytic performance for the NO＋CO model reaction. A reaction mecha‐nism was proposed to explain the excellent catalytic performance of CeO2‐MnOx‐Al2O3 catalysts for NO reduction by CO.

Ab initio molecular dynamics simulation reveals the influence of entropy effect on Co@BEA zeolite-catalyzed dehydrogenation of ethane

The C–H bond activation in alkane dehydrogenation reactions is a key step in determining the reaction rate.To understand the impact of entropy,we performed ab initio static and molecular dynamics free energy simulations of ethane dehydrogenation over Co@BEA zeolite at different temperatures.AIMD simulations showed that a sharp decrease in free energy barrier as temperature increased.Our analysis of the temperature dependence of activation free energies uncovered an unusual entropic effect accompanying the reaction.The unique spatial structures around the Co active site at different temperatures influenced both the extent of charge transfer in the transition state and the arrangement of 3d orbital energy levels.We provided explanations consistent with the principles of thermodynamics and statistical physics.The insights gained at the atomic level have offered a fresh interpretation of the intricate long-range interplay between local chemical reactions and extensive chemical environments.

Application of molecular interaction volume model in separation of Pb-Sn-Sb ternary alloy by vacuum distillation

Based on the molecular interaction volume model （MIVM）, the activities of components of Pb Sn Sb ternary alloy were predicted. The vapo^liquid phase equilibrium of Pb-Sn-Sb alloy system was calculated using the activity coefficients of Pb Sn-Sb alloy system in the process of vacuum distillation. The calculated results show that the content of Sn in vapor phase increases with the increasing distillation temperature and content of Sn in liquid phase. However, the content of Sn in vapor phase is only 0.45% （mass fraction） while 97% in liquid phase at 1100 ℃, which shows that the separating effect is very well. Experimental investigations on the separation of Pb-Sn-Sb ternary alloy were carried out in the distillation temperature range of 1100-1300 ℃ under vacuum condition. It is found that the Sn content in vapor phase is 0.54% while 97% in liquid phase at 1100 ℃. Finally, the predicted data were compared with the experimental results showing good agreement with each other.