Incorporating empirical knowledge into data-driven variable selection for quantitative analysis of coal ash content by laser-induced breakdown spectroscopy

Laser-induced breakdown spectroscopy(LIBS)has become a widely used atomic spectroscopic technique for rapid coal analysis.However,the vast amount of spectral information in LIBS contains signal uncertainty,which can affect its quantification performance.In this work,we propose a hybrid variable selection method to improve the performance of LIBS quantification.Important variables are first identified using Pearson's correlation coefficient,mutual information,least absolute shrinkage and selection operator(LASSO)and random forest,and then filtered and combined with empirical variables related to fingerprint elements of coal ash content.Subsequently,these variables are fed into a partial least squares regression(PLSR).Additionally,in some models,certain variables unrelated to ash content are removed manually to study the impact of variable deselection on model performance.The proposed hybrid strategy was tested on three LIBS datasets for quantitative analysis of coal ash content and compared with the corresponding data-driven baseline method.It is significantly better than the variable selection only method based on empirical knowledge and in most cases outperforms the baseline method.The results showed that on all three datasets the hybrid strategy for variable selection combining empirical knowledge and data-driven algorithms achieved the lowest root mean square error of prediction(RMSEP)values of 1.605,3.478 and 1.647,respectively,which were significantly lower than those obtained from multiple linear regression using only 12 empirical variables,which are 1.959,3.718 and 2.181,respectively.The LASSO-PLSR model with empirical support and 20 selected variables exhibited a significantly improved performance after variable deselection,with RMSEP values dropping from 1.635,3.962 and 1.647 to 1.483,3.086 and 1.567,respectively.Such results demonstrate that using empirical knowledge as a support for datadriven variable selection can be a viable approach to improve the accuracy and reliability of LIBS quantification.

In-situ determination of onset lithium plating for safe Li-ion batteries

Lithium plating in working batteries has attracted wide attention in the exploration of safe energy storage. Establishing an effective and rapid early-warning method is strongly considered but quite challenging since lithium plating behavior is determined by diverse factors. In this contribution, we present a non-destructive electrochemical detection method based on transient state analysis and threeelectrode cell configuration. Through dividing the iR drop value by the current density, the as-obtained impedance quantity(R_(i)) can serve as a descriptor to describe the change of electrochemical reaction impedance on the graphite anode. The onset of lithium plating can be identified from the sharp drop of R_(i). Once the dendritic plated lithium occurs, the extra electrochemical reactions at the lithium interfaces leads to growing active area and reduced surface resistance of the anode. We proposed a protocol to operate the batteries under the limited capacity, which renders the cell with 98.2% capacity retention after 1000 cycles without lithium plating. The early-warning method has also been validated in in-situ optical microscopy batteries and practical pouch cells, providing a general but effective method for online lithium plating detection towards safe batteries.

Fiber-reinforced Mechanism and Mechanical Performance of Composite Fibers Reinforced Concrete

To understand the enhancing effect and fiber-reinforced mechanism of composite fibers reinforced cement concrete, the influences of composite fibers on micro-cracks and the distribution of composite fibers were evaluated by optical electron micrometer(OEM) and scanning electron microscope(SEM). Three kinds of fiber, such as polyacrylonitrile-based carbon fiber, basalt fiber, and glass fiber, were used in the composite fibers reinforced cement concrete. The composite fibers could form a stable structure in concrete after the liquid-phase coupling treatment, gas-liquid double-effect treatment, and inert atmosphere drying. The mechanical properties of composite fibers reinforced concrete(CFRC) were studied by universal test machine(UTM). Moreover, the effect of composite fibers on concrete was analyzed based on the toughness index and residual strength index. The results demonstrated that the composite fibers could improve the mechanical properties of concrete, while the excessive amount of composite fibers had an adverse effect on the mechanical properties of concrete. The composite fibers could significantly improve the toughness index of CFRC, and the increment rate is more than 30%. The composite fibers could form a mesh structure, which could promote the stability of concrete and guarantee the excellent mechanical properties.

Performance of fixed geosynthetic technique of GRPS embankment

Geosynthetic-reinforced and pile-supported （GRPS） embankment has been increasingly constructed in a large number of regions and for a wide range of projects in the past decades. However, many disadvantages are exposed through a lot of applications on conventional technique of GRPS embankment （called CT embankment）, i.e., intolerable settlement and lateral displacement, low geosynthetic efficiency, etc. In view of these disadvantages, the fixed geosynthetic technique of GRPS embankment （called FGT embankment） is developed in this work. In this system, the geosynthetic is fixed on the pile head by the steel bar fulcrum and concrete fixed top. The principles and construction techniques involved in the FGT embankment are described firstly. Then, the numerical analysis method and two-stage analysis method are used to study the performance of FGT embankment, respectively. It is shown that the FGT embankment can provide a better improvement technique to construct a high embankment over soft ground.

Evaluation on Self-healing Mechanism and Hydrophobic Performance of Asphalt Modified by Siloxane and Polyurethane

In order to inhibit and remove the thin ice and extend the lifetime of the damaged bridge, the self-healing mechanism and hydrophobic performance of asphalt modified by siloxane and polyurethane (ASP) were studied by dynamic shear rheology (DSR), fluorescence microscope (FM), atomic force microscope (AFM), the fracture-healing-re-fracture test and molecular simulations. The experimental results indicated that the selfhealing capability of ASP increased with increasing heating time and temperature. Furthermore, the addition of siloxane could improve the reaction energy barrier and complex modulus, and it is believed that the self-healing is a viscosity driven process, consisting of two parts namely crack closure and properties recovery. Contact angle of ASP increased with the increasing siloxane content and it deduced that the siloxane could improve the hydrophobic performance of ASP and the ASP molecule model could simulate well the self-healing mechanism and hydrophobic performance of ASP.

Polar interaction of polymer host-solvent enables stable solid electrolyte interphase in composite lithium metal anodes

The lithium(Li) metal anode is an integral component in an emerging high-energy-density rechargeable battery.A composite Li anode with a three-dimensional(3 D) host exhibits unique advantages in suppressing Li dendrites and maintaining dimensional stability.However,the fundamental understanding and regulation of solid electrolyte interphase(SEI),which directly dictates the behavior of Li plating/stripping,are rarely researched in composite Li metal anodes.Herein,the interaction between a polar polymer host and solvent molecules was proposed as an emerging but effective strategy to enable a stable SEI and a uniform Li deposition in a working battery.Fluoroethylene carbonate molecules in electrolytes are enriched in the vicinity of a polar polyacrylonitrile(PAN) host due to a strong dipole-dipole interaction,resulting in a LiF-rich SEI on Li metal to improve the uniformity of Li deposition.A composite Li anode with a PAN host delivers 145 cycles compared with 90 cycles when a non-polar host is employed.Moreover,60 cycles are demonstrated in a 1:0 Ah pouch cell without external pressure.This work provides a fresh guidance for designing practical composite Li anodes by unraveling the vital role of the synergy between a 3 D host and solvent molecules for regulating a robust SEI.

Mechanical analysis of fixed geosynthetic technique of GRPS embankment

To overcome the deficiencies of conventional geosynthetic-reinforced and pile-supported (GRPS) embankment, a new improvement technique, fixed geosynthetic technique of GRPS embankment (FGT embankment), was developed and introduced. Based on the discussion about the load transfer mechanism of FGT embankment, a simplified check method of the requirement of geosynthetic tensile strength and a mechanical model of the FGT embankment were proposed. Two conditions, the pile cap and pile beam conditions are considered in the mechanical model. The finite difference method is used to solve the mechanical model owing to the complexity of the differential equations and the soil strata. Then, the numerical procedure is programmed. Finally, a field test is conducted to verify the mechanical model and the calculated results are in good agreement with field measured data.

The application of molecular simulation in ash chemistry of coal

One of the crucial issues in modern ash chemistry is the realization of efficient and clean coal conversion.Industrially,large-scale coal gasification technology is well known as the foundation to improve the atom economy.In practice,the coal ash fusibility is a critical factor to determine steady operation standards of the gasifier,which is also the significant criterion to coal species selection for gasification.Since coal behaviors are resultant from various evolutions in different scales,the multi-scale understanding of the ash chemistry is of significance to guide the fusibility adjustment for coal gasification.Considering important roles of molecular simulation in exploring ash chemistry,this paper reviews the recent studies and developments on modeling of molecular systems for fusibility related ash chemistry for the first time.The discussions are emphasized on those performed by quantum mechanics and molecular mechanics,the two major simulation methods for microscopic systems,which may provide various insights into fusibility mechanism.This review article is expected to present comprehensive information for recent molecular simulations of coal chemistry so that new clues to find strategies controlling the ash fusion behavior can be obtained.

Numerical Simulation of Dynamic Response of Saturated Sand During Shield Construction

In order to study the disturbance of the liquefiable stratum caused by the vibration induced by construction of the shield machine,the construction process of the shield tunnel was simulated based on the finite difference software FLAC 3 D.A sinusoidal velocity boundary that simulates the vibration of shield construction is applied in the horizontal direction of the excavation surface,and dynamic response analysis is carried out to analyze the excess pore water pressure,acceleration,and vertical effective stress time-history curves.The research results show that in the liquefiable stratum,the vibration induced by shield construction will form a certain liquefaction area in the soil in front of the excavation face.The area has not developed to the ground.The area where the vibration induced by shield construction has a great influence on the excess pore water pressure of the soil is below the excavation surface.This area is vortex-shaped.The excess pore water pressure of the overlying soil layer on the excavation surface increases,and the vertical effective stress decreases.The horizontal vibration wave induced by shield construction has no obvious attenuation in the horizontal direction,but has obvious attenuation during the propagation to the ground surface.In the area where the peak value of soil acceleration is large,the soil liquefaction is serious.

A data selection method for matrix effects and uncertainty reduction for laser-induced breakdown spectroscopy

Severe matrix effects and high signal uncertainty are two key bottlenecks for the quantitative performance and wide applications of laser-induced breakdown spectroscopy(LIBS).Based on the understanding that the superposition of both matrix effects and signal uncertainty directly affects plasma parameters and further influences spectral intensity and LIBS quantification performance,a data selection method based on plasma temperature matching(DSPTM)was proposed to reduce both matrix effects and signal uncertainty.By selecting spectra with smaller plasma temperature differences for all samples,the proposed method was able to build up the quantification model to rely more on spectra with smaller matrix effects and signal uncertainty,therefore improving final quantification performance.When applied to quantitative analysis of the zinc content in brass alloys,it was found that both accuracy and precision were improved using either a univariate model or multiple linear regression(MLR).More specifically,for the univariate model,the root-mean-square error of prediction(RMSEP),the determination coefficients(R^(2))and relative standard derivation(RSD)were improved from 3.30%,0.864 and 18.8%to 1.06%,0.986 and 13.5%,respectively;while for MLR,RMSEP,R^(2)and RSD were improved from 3.22%,0.871 and 26.2%to 1.07%,0.986 and 17.4%,respectively.These results prove that DSPTM can be used as an effective method to reduce matrix effects and improve repeatability by selecting reliable data.

A review of solid-state lithium metal batteries through in-situ solidification

High-energy-density lithium metal batteries are the next-generation battery systems of choice,and replacing the flammable liquid electrolyte with a polymer solid-state electrolyte is a prominent conduct towards realizing the goal of high-safety and high-specific-energy devices.Unfortunately,the inherent intractable problems of poor solid-solid contacts between the electrode/electrolyte and the growth of Li dendrites hinder their practical applications.The in-situ solidification has demonstrated a variety of advantages in the application of polymer electrolytes and artificial interphase,including the design of integrated polymer electrolytes and asymmetric polymer electrolytes to enhance the compatibility of solid–solid contact and compatibility between various electrolytes,and the construction of artificial interphase between the Li anode and cathode to suppress the formation of Li dendrites and to enhance the high-voltage stability of polymer electrolytes.This review firstly elaborates the history of in-situ solidification for solid-state batteries,and then focuses on the synthetic methods of solidified electrolytes.Furthermore,the recent progress of in-situ solidification technology from both the design of polymer electrolytes and the construction of artificial interphase is summarized,and the importance of in-situ solidification technology in enhancing safety is emphasized.Finally,prospects,emerging challenges,and practical applications of in-situ solidification are envisioned.

Comparison of models to predict air infiltration rate of buildings with different surrounding environments

The air infiltration rate of buildings strongly influences indoor environment and energy consumption.In this study,several traditional methods for determining the air infiltration rate were compared,and their accuracy in different scenarios was examined.Additionally,a method combining computational flow dynamics(CFD)with the Swami and Chandra(S-C)model was developed to predict the influence of the surrounding environment on the air infiltration rate.Two buildings in Dalian,China,were selected:one with a simple surrounding environment and the other with a complex surrounding environment;their air infiltration rates were measured.The test results were used to validate the accuracy of the air infiltration rate solution models in different urban environments.For the building with a simple environment,the difference between the simulation and experimental results was 0.86%–22.52%.For the building with a complex environment,this difference ranged from 17.42%to 159.28%.We found that most traditional models provide accurate results for buildings with simple surrounding and that the simulation results widely vary for buildings with complex surrounding.The results of the method of combining CFD with the S-C model were more accurate,and the relative error between the simulation and test results was 10.61%.The results indicate that the environment around the building should be fully considered when calculating the air infiltration rate.The results of this study can guide the application of methods of determining air infiltration rate.

Effect of ambient pressures on laser-induced breakdown spectroscopy signals

Laser-induced breakdown spectroscopy(LIBS)is regarded as the future superstar for analytical chemistry and widely applied in various fields.Improving the quality of LIBS signal is fundamental to achieving accurate quantification and large-scale commercialization of LIBS.To propose control methods that improve LIBS signal quality,it is essential to have a comprehensive understanding of the influence of key parameters,such as ambient gas pressure,temperature,and sample temperature on LIBS signals.To date,extensive research has been carried out.However,different researchers often yield significantly different experimental results for LIBS,preventing the formation of consistent conclusions.This greatly prevents the understanding of influencing laws of key parameters and the improvement of LIBS quantitative performance.Taking ambient gas pressure as an example,this paper compares the effects of ambient gas pressure under different optimization conditions,reveals the influence of spatiotemporal window caused by inherent characteristics of LIBS signal sources,i.e.,intense temporal changes and spatial non-uniformity of laser-induced plasmas,on the impact patterns of key parameters.From the perspective of plasma spatiotemporal evolution,the paper elucidates the influence patterns of ambient gas pressure on LIBS signals,clarifying seemingly contradictory research results in the literature.

Fertility and biochemical activity in sodic soils 17 years after reclamation with flue gas desulfurization gypsum

Previous studies have mainly focused on changes in soil physical and chemical properties to evaluate the reclamation of sodic soils using flue gas desulfurization(FGD)gypsum.However,information on the effects of this reclamation method on microbial-based indicators of soil quality is limited,particularly after many years of FGD gypsum application.This study aimed to investigate the long-term effects of FGD gypsum on soil organic carbon(SOC),nutrients,microbial biomass and enzyme activity.Data were collected from soils of three exchangeable sodium percentage(ESP)classes(i.e.,low-,middle-and hjgh-ESP classes of 6.1-20,20-30 and 30-78.4%,respectively)17 years after FGD gypsum treatment in Inner Mongolia,China.Averaged across the three ESP classes,FGD gypsum application increased the SOC contents at the 0-20 and 20-40-cm soil depths by 18 and 35%,respectively,and increased available potassium at the 0-20-cm soil depth by 51%compared with the no-gypsum controls.The microbial biomass carbon and microbial biomass nitrogen contents at the 20-40-cm soil depth increased by 69 and 194%,respectively,under FGD gypsum.Except in the high-ESP class,urease activities in the 0-40 cm soil profile were significantly higher in the FGD gypsum treatments than in the controls.A significant increase in alkaline phosphatase activity was concentrated in the 20-40 cm soil layer;few classes showed significant increases in catalase and invertase activities in the 0-20 cm soil layer.Pearson correlation analysis showed that increases in soil fertility and biological activity could be attributed to reductions in electrical conductivity,pH and ESP caused by FGD gypsum application.These results confirm that FGD gypsum application is a viable strategy for reclaiming sodic soils due to its positive effects on soil fertility and biochemistry and that it may contribute to soil ecosystem sustainability.

Electrolyte inhomogeneity induced lithium plating in fast charging lithium-ion batteries

Fast charging capability of lithium-ion batteries is in urgent need for widespread economic success of electric vehicles. However, the application of the fast charging technology often leads to the inevitable lithium plating on the graphite anode, which is one of the main culprits that endanger battery safety and shorten battery lifespan. The in-depth understanding of the initiation of lithium metal nucleation and the following plating behavior is a key to the development of fast charging cells. Herein, we investigate the overlooked effect of the non-uniform distribution of electrolyte on lithium plating during fast charging. Prior lithium plating occurs on the saturated lithium-graphite compounds in the anode region with sufficient electrolyte since the lithium-ion transport is blocked in the anode region lacking electrolyte. The uniform distribution of electrolyte is crucial for the construction of safe lithium-ion batteries especially in fast charging scenarios.

3D printed-electrospun PCL/hydroxyapatite/MWCNTs scaffolds for the repair of subchondral bone

Osteochondral defect caused by trauma or osteoarthritis exhibits a major challenge in clinical treatment with limited symptomatic effects at present.The regeneration and remodeling of subchondral bone play a positive effect on cartilage regeneration and further promotes the repair of osteochondral defects.Making use of the strengths of each preparation method,the combination of 3D printing and electrospinning is a promising method for designing and constructing multi-scale scaffolds that mimic the complexity and hierarchical structure of subchondral bone at the microscale and nanoscale,respectively.In this study,the 3D printed-electrospun poly(ɛ-caprolactone)/nano-hydroxyapatites/multi-walled carbon nanotubes(PCL/nHA/MWCNTs)scaffolds were successfully constructed by the combination of electrospinning and layer-by-layer 3D printing.The resulting dual-scale scaffold consisted of a dense layer of disordered nanospun fibers and a porous microscale 3D scaffold layer to support and promote the ingrowth of subchondral bone.Herein,the biomimetic PCL/nHA/MWCNTs scaffolds enhanced cell seeding efficiency and allowed for higher cell-cell interactions that supported the adhesion,proliferation,activity,morphology and subsequently improved the osteogenic differentiation of bone marrow mesenchymal stem cells in vitro.Together,this study elucidates that the construction of 3D printed-electrospun PCL/nHA/MWCNTs scaffolds provides an alternative strategy for the regeneration of subchondral bone and lays a foundation for subsequent in vivo studies.

A Comparative Study on Proteomics between LNCap and DU145 Cells by Quantitative Detection and SELDI Analysis

The differences in intracellular and extracellular protein expressions between human prostate cancer lines LNCap and DU145 were examined, The proteins of the two cell lines were extracted and condensed by using protein extraction kits. And the intracellular and extracellular proteins were quantitatively detected on a micro-plate reader by using bicinchoninic acid （BCA） method. The proteins in cell culture fluid were qualitatively assayed by SELDI-TOF-MS, The results showed that the intracellular protein contents of LNCap cells were extremely higher than those of DU145 cells. After serum-free culture, both intracellular and extracellular protein contents of LNCap and DU145 were decreased to some extent. And the intracellular proteins were decreased by 5% in LNCap and by 36% in DU145 respectively, while the extracellular proteins were decreased by 89% in LNCap and 96% in DU145 respectively. SELDI assay revealed that there were 5 marker proteins in LNCap and 6 in DU145. Although both LNCap and DU145 cell lines originated from human prostate cancer, they had some differences in protein expression.

Roadmap for rechargeable batteries:present and beyond

Rechargeable batteries currently hold the largest share of the electrochemical energy storage market,and they play a major role in the sustainable energy transition and industrial decarbonization to respond to global climate change.Due to the increased popularity of consumer electronics and electric vehicles,lithium-ion batteries have quickly become the most successful rechargeable batteries in the past three decades,yet growing demands in diversified application scenarios call for new types of rechargeable batteries.Tremendous efforts are made to developing the next-generation post-Li-ion rechargeable batteries,which include,but are not limited to solid-state batteries,lithium–sulfur batteries,sodium-/potassium-ion batteries,organic batteries,magnesium-/zinc-ion batteries,aqueous batteries and flow batteries.Despite the great achievements,challenges persist in precise understandings about the electrochemical reaction and charge transfer process,and optimal design of key materials and interfaces in a battery.This roadmap tends to provide an overview about the current research progress,key challenges and future prospects of various types of rechargeable batteries.New computational methods for materials development,and characterization techniques will also be discussed as they play an important role in battery research.

Achieving simultaneously high conversion and high selectivity for light olefins directly producing from syngas

The activity and selectivity are two primary indexes of a successful catalyst for chemical reactions. However,achieving a high activity and a high selectivity simultaneously is a long-standing challenge in catalysis, the socalled activity-selectivity trade-off. In the article recently published in Science, a research team led by Prof.

Re-evaluating the nano-sized inorganic protective layer on Cu current collector for anode free lithium metal batteries

Anode free lithium metal batteries(AF-LMBs)have conspicuous advantages both in energy density and the compatibility of battery manufacturing process.However,the limited cycle life of AF-LMBs is a crucial factor hindering its practical application.Fluorinated or nitride artificial inorganic solid electrolyte interphase(SEI)has been found as an effective method to prolong the lifespan of AF-LMBs.Herein,by investigating the impact of nano-sized inorganic gradient layers(LiF or Li3N)on initial Li deposition behavior,we notice that the Li^(+) diffusion barrier and the deposition morphology are highly depended on the thickness of inorganic layers.Thicker protective layers cause larger overpotential as well as more aggregated Li^(+) distribution.This study reveals that the ideal SEI should be synthesized thin and uniformly enough and uncontrollable artificial SEI can cause damage to the lifespan of AF-LMBs.