Boosting rate performance of layered lithium-rich cathode materials by oxygen vacancy induced surface multicomponent integration

The rapid development of electric vehicles and portable energy storage systems demands improvements in the energy density and cost-effectiveness of lithium-ion batteries,a domain in which Lithium-rich layered cathode(LLO)materials inherently excel.However,these materials face practical challenges,such as low initial Coulombic efficiency,inferior cycle/rate performance,and voltage decline during cycling,which limit practical application.Our study introduces a surface multi-component integration strategy that incorporates oxygen vacancies into the pristine LLO material Li1.2Mn_(0.6)Ni_(0.2)O_(2).This process involves a brief citric acid treatment followed by calcination,aiming to explore rate-dependent degradation behavior.The induced surface oxygen vacancies can reduce surface oxygen partial pressure and diminish the generation of O_(2)and other highly reactive oxygen species on the surface,thereby facilitating the activation of Li ions trapped in tetrahedral sites while overcoming transport barriers.Additionally,the formation of a spinel-like phase with 3D Li+diffusion channels significantly improves Li^(+)diffusion kinetics and stabilizes the surface structure.The optimally modified sample boasts a discharge capacity of 299.5 mA h g^(-1)at a 0.1 C and 251.6 mA h g^(-1)at a 1 C during the initial activation cycle,with an impressive capacity of 222.1 mA h g^(-1)at a 5 C.Most notably,it retained nearly 70%of its capacity after 300 cycles at this elevated rate.This straightforward,effective,and highly viable modification strategy provides a crucial resolution for overcoming challenges associated with LLO materials,making them more suitable for practical application.

Progress and prediction of multicomponent quantification in complex systems with practical LC-UV methods

Complex systems exist widely,including medicines from natural products,functional foods,and biological samples.The biological activity of complex systems is often the result of the synergistic effect of multiple components.In the quality evaluation of complex samples,multicomponent quantitative analysis(MCQA)is usually needed.To overcome the difficulty in obtaining standard products,scholars have proposed achieving MCQA through the“single standard to determine multiple components(SSDMC)”approach.This method has been used in the determination of multicomponent content in natural source drugs and the analysis of impurities in chemical drugs and has been included in the Chinese Pharmacopoeia.Depending on a convenient(ultra)high-performance liquid chromatography method,how can the repeatability and robustness of the MCQA method be improved?How can the chromatography conditions be optimized to improve the number of quantitative components?How can computer software technology be introduced to improve the efficiency of multicomponent analysis(MCA)?These are the key problems that remain to be solved in practical MCQA.First,this review article summarizes the calculation methods of relative correction factors in the SSDMC approach in the past five years,as well as the method robustness and accuracy evaluation.Second,it also summarizes methods to improve peak capacity and quantitative accuracy in MCA,including column selection and twodimensional chromatographic analysis technology.Finally,computer software technologies for predicting chromatographic conditions and analytical parameters are introduced,which provides an idea for intelligent method development in MCA.This paper aims to provide methodological ideas for the improvement of complex system analysis,especially MCQA.

Bismuth (III) Triflate Catalyzed Multicomponent Synthesis of 2,4,5-Trisubstituted Imidazoles

Substituted imidazoles are of interest because of their useful biological activities. While several methods have been developed for the synthesis of such compounds, some of the reported methods utilize corrosive or toxic catalysts. We report a bismuth (III) triflate catalyzed multicomponent synthesis of 2,4,5-trisubstituted imidazoles. Bismuth (III) compounds are attractive from a green chemistry perspective because they are remarkably non-toxic and non-corrosive. Multicomponent syntheses save time and generate less waste.

The(1+1)-dimensional nonlinear ion acoustic waves in multicomponent plasma containing kappa electrons

Large amplitude (1+1)-dimensional nonlinear ion acoustic waves are theoretically studied in multicomponent plasma consisting of positively charged ions and negatively charged ions, ion beam, kappa-distributed electrons, and dust grains,respectively. By using the Sagdeev potential method, the dynamical system and the Sagdeev potential function are obtained.The important influences of system parameters on the phase diagram of this system are investigated. It is found that the linear waves, the nonlinear waves and the solitary waves are coexistent in the multicomponent plasma system. Meanwhile,the variations of Sagdeev potential with parameter can also be obtained. Finally, it seems that the propagating characteristics of (1+1)-dimensional nonlinear ion acoustic solitary waves and ion acoustic nonlinear shock wave can be influenced by different parameters of this system.

Bismuth (III) Triflate Catalyzed Multicomponent Synthesis of 2,4,5-Trisubstituted Imidazoles

Substituted imidazoles are of interest because of their useful biological activities. While several methods have been developed for the synthesis of such compounds, some of the reported methods utilize corrosive or toxic catalysts. We report a bismuth (III) triflate catalyzed multicomponent synthesis of 2,4,5-trisubstituted imidazoles. Bismuth (III) compounds are attractive from a green chemistry perspective because they are remarkably non-toxic and non-corrosive. Multicomponent syntheses save time and generate less waste.

One-pot Multicomponent Synthesis, Spectroscopy, Crystal Structures and Theoretical Calculations of 3-Cyano-4-(4-hydroxy-3-methoxyphenyl)-6-phenyl-2(1H)-pyridinone and 3-Cyano-4-chlorophenyl-6-(4-tolyl)-2(1H)-pyridinone

Pyridinone derivatives are of great interest in medicinal chemistry where they were found to be potent to various diseases. Their metal complexes added more value to their applications. Here, we have synthesized two 2-pyridinone derivatives(3-cyano-4-(4-hydroxy-3-methoxyphenyl)-6-phenyl-2(1 H)-pyridinone and 3-cyano-4-chlorophenyl-6-(4-tolyl)-2(1 H)-pyridinone) using one-pot multicomponent system. They were well characterized using spectroscopic techniques like nuclear magnetic resonance(NMR-1 H & 13 C), Fourier transform infrared(FT-IR) and UV/Vis spectroscopy. The final structures were determined using single-crystal X-ray diffraction technique which helps us to determine their geometries. Density functional theory(DFT) and time-dependent density functional theory(TD-DFT) with suitable basis-sets of calculations have correctly simulated these spectroscopic parameters. The intramolecular charge transfer(ICT) of both substrates has been discussed using natural bond orbital(NBO) technique. Molecular electrostatic potential(MEP) surfaces showed their reactive locations for intermolecular charge transfer. Compared to p-nitroaniline(pNA), both substrates were shown to have substantial molecular hyperpolarizability.

Phase field simulation for non-isothermal solidification of multicomponent alloys coupled with thermodynamics database

In order to quantitively model the real solidification process of industrial multicomponent alloys, a non-isothermal phase field model was studied for multicomponent alloy fully coupled with thermodynamic and diffusion mobility database, which can accurately predict the phase equilibrium, solute diffusion coefficients, specific heat capacity and latent heat release in the whole system. The results show that these parameters are not constants and their values depend on local concentration and temperature. Quantitative simulation of solidification in multicomponent alloys is almost impossible without such parameters available. In this model, the interfacial region is assumed to be a mixture of solid and liquid with the same chemical potentials, but with different composition. The anti-trapping current is also considered in the model. And this model was successfully applied to industrial A1-Cu-Mg alloy for the free equiaxed dendrite solidification process.

Numerical analysis of multicomponent responses of surface-hole transient electromagnetic method

We calculate the multicomponent responses of surface-hole transient electromagnetic method. The methods and models are unsuitable as geoelectric models of conductive surrounding rocks because they are based on regular local targets. We also propose a calculation and analysis scheme based on numerical simulations of the subsurface transient electromagnetic fields. In the modeling of the electromagnetic fields, the forward modeling simulations are performed by using the finite-difference time-domain method and the discrete image method, which combines the Gaver–Stehfest inverse Laplace transform with the Prony method to solve the initial electromagnetic fields. The precision in the iterative computations is ensured by using the transmission boundary conditions. For the response analysis, we customize geoelectric models consisting of near-borehole targets and conductive wall rocks and implement forward modeling simulations. The observed electric fields are converted into induced electromotive force responses using multicomponent observation devices. By comparing the transient electric fields and multicomponent responses under different conditions, we suggest that the multicomponent-induced electromotive force responses are related to the horizontal and vertical gradient variations of the transient electric field at different times. The characteristics of the response are determined by the varying the subsurface transient electromagnetic fields, i.e., diffusion, attenuation and distortion, under different conditions as well as the electromagnetic fields at the observation positions. The calculation and analysis scheme of the response consider the surrounding rocks and the anomalous field of the local targets. It therefore can account for the geological data better than conventional transient field response analysis of local targets.

Attenuation compensation in multicomponent Gaussian beam prestack depth migration

Gaussian beam prestack depth migration is an accurate imaging method of subsurface media. Prestack depth migration of multicomponent seismic data improves the accuracy of imaging subsurface complex geological structures. Viscoelastic prestack depth migration is of practical significance because it considers the viscosity of the subsurface media. We use Gaussian beam migration to compensate for the attenuation in multicomponent seismic data. First, we use the Gaussian beam method to simulate the wave propagation in a viscoelastic medium and introduce the complex velocity Q-related and exact viscoelastic Zoeppritz equation. Second, we discuss PP- and PS-wave Gaussian beam prestack depth migration algorithms for common-shot gathers to derive expressions for the attenuation and compensation. The algorithms correct the amplitude attenuation and phase distortion caused by Q, and realize multicomponent Gaussian beam prestack depth migration based on the attenuation compensation and account for the effect of inaccurate Q on migration. Numerical modeling suggests that the imaging resolution of viscoelastic Gaussian beam prestack depth migration is high when the viscosity of the subsurface is considered.

Elastic envelope inversion using multicomponent seismic data with filtered-out low frequencies

The absence of low-frequency information in seismic data is one of the most difficult problems in elastic full waveform inversion. Without low-frequency data, it is difficult to recover the long-wavelength components of subsurface models and the inversion converges to local minima. To solve this problem, the elastic envelope inversion method is introduced. Based on the elastic envelope operator that is capable of retrieving low- frequency signals hidden in multicomponent data, the proposed method uses the envelope of multicomponent seismic signals to construct a misfit function and then recover the long- wavelength components of the subsurface model. Numerical tests verify that the elastic envelope method reduces the inversion nonlinearity and provides better starting models for the subsequent conventional elastic full waveform inversion and elastic depth migration, even when low frequencies are missing in multicomponent data and the starting model is far from the true model. Numerical tests also suggest that the proposed method is more effective in reconstructing the long-wavelength components of the S-wave velocity model. The inversion of synthetic data based on the Marmousi-2 model shows that the resolution of conventional elastic full waveform inversion improves after using the starting model obtained using the elastic envelope method. Finally, the limitations of the elastic envelope inversion method are discussed.

Microstructural characterization and oxidation resistance of multicomponent equiatomic CoCrCuFeNi–TiO high-entropy alloy

CoCrCuFeNi–TiO was prepared by arc melting of the pure elements and Ti_2CO powder under an Ar atmosphere. Both CoCrCuFe Ni and CoCrCuFeNi–TiO alloys are composed of a face-centered cubic(fcc) solid solution, whereas the alloys of CoCrCuFeNi–TiO are basically composed of an fcc solid solution and TiO crystals. The microstructures of CoCrCuFeNi–TiO are identified as dendrite and interdendrite structures such as CoCrCuFeNi. The morphology of TiO is identified as an equiaxed crystal with a small amount of added Ti_2CO. By increasing the amount of Ti_2CO added, the TiO content was dramatically increased and part of the equiaxed crystals changed to a dendrite structure. A test of the oxidation resistance demonstrates that the oxidation resistance of CoCrCuFeNi–TiO is better than that of CoCrCu Fe Ni. However, as the TiO content increases further, a corresponding decrease is observed in the oxidation resistance.

A unified gas-kinetic scheme for multiscale and multicomponent flow transport

Compressible flows exhibit a diverse set of behaviors, where individual particle transports and their collective dynamics play different roles at different scales. At the same time, the atmosphere is composed of different components that require additional degrees of freedom for representation in computational fluid dynamics. It is challenging to construct an accurate and efficient numerical algorithm to faithfully represent multiscale flow physics across different regimes. In this paper, a unified gas-kinetic scheme(UGKS) is developed to study non-equilibrium multicomponent gaseous flows. Based on the Boltzmann kinetic equation, an analytical space-time evolving solution is used to construct the discretized equations of gas dynamics directly according to cell size and scales of time steps, i.e., the so-called direct modeling method. With the variation in the ratio of the numerical time step to the local particle collision time(or the cell size to the local particle mean free path), the UGKS automatically recovers all scale-dependent flows over the given domain and provides a continuous spectrum of the gas dynamics. The performance of the proposed unified scheme is fully validated through numerical experiments.The UGKS can be a valuable tool to study multiscale and multicomponent flow physics.

On Problems of Multicomponent System Maintenance Modelling

We present an overview of some recent developments in the area of mathematical modeling of maintenance decisions for multi-unit systems. The emphasis is on three main groups of multicomponent maintenance optimization models： the block replacement models, group maintenance models, and opportunistic maintenance models. Moreover, an example of a two-unit system maintenance process is provided in order to compare various maintenance policies.

A pseudopotential-based multiple-relaxation-time lattice Boltzmann model for multicomponent/multiphase flows

In this paper, a pseudopotential-based multiplerelaxation-time lattice Boltzmann model is proposed for multicomponent/multiphase flow systems. Unlike previous models in the literature, the present model not only enables the study of multicomponent flows with different molecular weights, different viscosities and different Schmidt numbers, but also ensures that the distribution function of each component evolves on the same square lattice without invoking ad- ditional interpolations. Furthermore, the Chapman-Enskog analysis shows that the present model results in the correct hydrodynamic equations, and satisfies the indifferentiability principle. The numerical validation exercises further demonstrate that the favorable performance of the present model.

High-order discontinuous Galerkin method for applications to multicomponent and chemically reacting flows

This article focuses on the development of a discontinuous Galerkin (DG) method for simulations of multicomponent and chemically reacting flows. Compared to aerodynamic flow applications, in which DG methods have been successfully employed, DG simulations of chemically reacting flows introduce challenges that arise from flow unsteadiness, combustion, heat release, compressibility effects, shocks, and variations in thermodynamic properties. To address these challenges, algorithms are developed, including an entropy-bounded DG method, an entropy-residual shock indicator, and a new formulation of artificial viscosity. The performance and capabilities of the resulting DG method are demonstrated in several relevant applications, including shock/bubble interaction, turbulent combustion, and detonation. It is concluded that the developed DG method shows promising performance in application to multicomponent reacting flows. The paper concludes with a discussion of further research needs to enable the application of DG methods to more complex reacting flows.

A Numerical Approach for Multicomponent Vapor Solid Equilibrium Calculations in Gas Hydrate Formation

A new numerical approach has been developed for vapor solid equilibrium calculations and for predicting vapor solid equilibrium constant and composition of vapor and solid phases in gas hydrate formation. Equation of state methods generally do a good job of determining vapor phase properties, but for solid phase it is much more difficult and inaccurate. This proposed new model calculates vapor solid equilibrium constant and vapor and solid phase composition as a function of temperature and partial pressure. The results of this proposed numerical approach, for vapor solid equilibrium, have a good agreement with the available reported data. This new numerical model also has an advantage to tune coefficients, to cover different sets of experimental data accurately.

Offline two-dimensional liquid chromatography coupled with ion mobility-quadrupole time-of-flight mass spectrometry enabling fourdimensional separation and characterization of the multicomponents from white ginseng and red ginseng

Inherent complexity of plant metabolites necessitates the use of multi-dimensional information to accomplish comprehensive profiling and confirmative identification.A dimension-enhanced strategy,by offline two-dimensional liquid chromatography/ion mobility-quadrupole time-of-flight mass spectrometry(2 D-LC/IM-QTOF-MS)enabling four-dimensional separations(2 D-LC,IM,and MS),is proposed.In combination with in-house database-driven automated peak annotation,this strategy was utilized to characterize ginsenosides simultaneously from white ginseng(WG)and red ginseng(RG).An offline 2 DLC system configuring an Xbridge Amide column and an HSS T3 column showed orthogonality 0.76 in the resolution of ginsenosides.Ginsenoside analysis was performed by data-independent high-definition MSE(HDMSE)in the negative ESI mode on a Vion?IMS-QTOF hybrid high-resolution mass spectrometer,which could better resolve ginsenosides than MSEand directly give the CCS information.An in-house ginsenoside database recording 504 known ginsenosides and 58 reference compounds,was established to assist the identification of ginsenosides.Streamlined workflows,by applying UNIFI?to automatedly annotate the HDMSEdata,were proposed.We could separate and characterize 323 ginsenosides(including 286 from WG and 306 from RG),and 125 thereof may have not been isolated from the Panax genus.The established 2 D-LC/IM-QTOF-HDMSEapproach could also act as a magnifier to probe differentiated components between WG and RG.Compared with conventional approaches,this dimensionenhanced strategy could better resolve coeluting herbal components and more efficiently,more reliably identify the multicomponents,which,we believe,offers more possibilities for the systematic exposure and confirmative identification of plant metabolites.

A multicomponent multiphase lattice Boltzmann model with large liquid–gas density ratios for simulations of wetting phenomena

A multicomponent multiphase（MCMP） pseudopotential lattice Boltzmann（LB） model with large liquid–gas density ratios is proposed for simulating the wetting phenomena. In the proposed model, two layers of neighboring nodes are adopted to calculate the fluid–fluid cohesion force with higher isotropy order. In addition, the different-time-step method is employed to calculate the processes of particle propagation and collision for the two fluid components with a large pseudoparticle mass contrast. It is found that the spurious current is remarkably reduced by employing the higher isotropy order calculation of the fluid–fluid cohesion force. The maximum spurious current appearing at the phase interfaces is evidently influenced by the magnitudes of fluid–fluid and fluid–solid interaction strengths, but weakly affected by the time step ratio.The density ratio analyses show that the liquid–gas density ratio is dependent on both the fluid–fluid interaction strength and the time step ratio. For the liquid–gas flow simulations without solid phase, the maximum liquid–gas density ratio achieved by the present model is higher than 1000：1. However, the obtainable maximum liquid–gas density ratio in the solid–liquid–gas system is lower. Wetting phenomena of droplets contacting smooth/rough solid surfaces and the dynamic process of liquid movement in a capillary tube are simulated to validate the proposed model in different solid–liquid–gas coexisting systems. It is shown that the simulated intrinsic contact angles of droplets on smooth surfaces are in good agreement with those predicted by the constructed LB formula that is related to Young＇s equation. The apparent contact angles of droplets on rough surfaces compare reasonably well with the predictions of Cassie＇s law. For the simulation of liquid movement in a capillary tube, the linear relation between the liquid–gas interface position and simulation time is observed, which is identical to the analytical prediction. The simulation results regarding the wetting phenomena of droplets on smooth/rough surfaces and the dynamic process of liquid movement in the capillary tube demonstrate the quantitative capability of the proposed model.

Multicomponent Kinetic Determination by Wavelet Packet Transform Based Elman Recurrent Neural Network Method

This paper covers a novel method named wavelet packet transform based Elman recurrent neural network(WPTERNN) for the simultaneous kinetic determination of periodate and iodate. The wavelet packet representations of signals provide a local time-frequency description, thus in the wavelet packet domain, the quality of the noise removal can be improved. The Elman recurrent network was applied to non-linear multivariate calibration. In this case, by means of optimization, the wavelet function, decomposition level and number of hidden nodes for WPTERNN method were selected as D4, 5 and 5 respectively. A program PWPTERNN was designed to perform multicomponent kinetic determination. The relative standard error of prediction(RSEP) for all the components with WPTERNN, Elman RNN and PLS were 3.23%, 11.8% and 10.9% respectively. The experimental results show that the method is better than the others.

Multicomponent transition metal phosphide for oxygen evolution

Transition metal phosphides(TMPs)have exhibited decent performance in an oxygen evolution reaction(OER),which is a kinetic bottleneck in many energy storages and conversion systems.Most reported catalysts are composed of three or fewer metallic components.The inherent complexity of multicomponent TMPs with more than four metallic components hinders their investigation in rationally designing the structure and,more importantly,comprehending the component-activity correlation.Through hydrothermal growth and subsequent phosphor-ization,we reported a facile strategy for combining TMPs with tunable elemental compositions(Ni,Fe,Mn,Co,Cu)on a two-dimensional ti-tanium carbide(MXene)flake.The obtained TMPs/MXene hybrid nanostructures demonstrate homogeneously distributed elements.They ex-hibit high electrical conductivity and strong interfacial interaction,resulting in an accelerated reaction kinetics and long-term stability.The res-ults of different component catalysts’OER performance show that NiFeMnCoP/MXene is the most active catalyst,with a low overpotential of 240 mV at 10 mA·cm−2,a small Tafel slope of 41.43 mV·dec−1,and a robust long-term electrochemical stability.According to the electrocata-lytic mechanism investigation,the enhanced NiFeMnCoP/MXene OER performance is due to the strong synergistic effect of the multi-ele-mental composition.Our work,therefore,provides a scalable synthesis route for multi-elemental TMPs and a valuable guideline for efficient MXene-supported catalysts design.