Modification of a ReaxFF potential at short range for energetic materials OA

The ReaxFF can describe the properties of energetic materials(EMs)at equilibrium state,but does not work properly in simulating high-energy particle irradiation process because of its weak short-range interaction.In this paper,a modification was made for such a potential by connecting ZieglerBiersack-Littmark(ZBL)potential to ReaxFF-lg through comparing to Density Functional Theory(DFT)results to accurately describe short-range interactions.After modification,the newly fitted ReaxFF-lg/ZBL potential predicts better the equation of state for EMs In displacement cascade simulations,comparing to results from ab initio molecular dynamics(AIMD),ReaxFF-lg/ZBL presented the similar transferred energy from a primary knock-on atom to surrounding atoms,better than the original ReaxFF-lg potential.Further large-scale displacement cascade simulations indicated ReaxFF-lg/ZBL could be applied for cascade simulations with PKA energy from less than 1 keV to high energy(e.g.35 keV)cases,which is suitable for effectively simulating high-energy displacement cascades in EMs using molecular dynamics method.

Surface modification of up-conversion luminescence material Na[Y_(0.57)Yb_(0.39)Er_(0.04)]F_4 with hydrosulfide group

A new method was reported for surface modification of an up-conversion luminescence material with hydrosulfide group. The factors that may influence the surface modification,such as reaction time,amount of catalyzer and modifier,and reaction solvent,were investigated. The optimal conditions were that the reaction time,the quantity of the basic catalyzer,the quantity of modifier and the volume of reaction solvent were 40 min,1.0,1.0,and 40 mL,respectively. The results indicated that hydrosulfide group content modified on the surface of up-conversion luminescence material reached to 0.1430 mmol/g,and this modified up-conversion luminescence material could be widely used in the study of structure of protein and the property of microenvironment.

Synthesis and Properties of the Modification of Micro-Crystal LiMn_(2-x)Al_xO_4 Cathode Material for Li-Ion Batteries

The micro-single crystal material spinel LiMn2-xAlxO4 was prepared by a sol-gel procedure and modified by alumina; the electrochemical measurements show that the performances and characteristics of modified LiMn2-xAlxO4 electrode material are better than those of LiMn204. Hence, the modified LiMn2- AlxO4 is a good cathode material for lithium batteries. This can be explained that the size of the modified particle is larger than that of unmodified material, so electrons can be easily transported between the particles.

Effects of plasma treatment time on modification of acrylic denture material

Objective：To study the relationship between plasma treatment time acrylic resin denture material in the size of 2 mm × 10 mm × 10 mm. and efficacy. Methods：Test specimens were prepared from an Plasma treatment was carried out on the surface of Polymethyl methacrylate（PMMA） at different time. XPS studies, IR spectra studies and measurement of wetting angle were performed. Results： XPS showed the peak corresponding to C-O getting higher as the treatment proceeded, however at 120 seconds, the peak did not increase any longer and partly crossed with the peak at the duration of 60 seconds. IR spectra showed the wave corresponding to C-H was reduced as O2-plasma treatment proceeded, and then changed little, Wetting angle initially decreased dramatically, however, as the reaction proceeded, wetting angle increased slightly. Conclusion：Equilibrium was reached for introducing oxygen-containing groups and changing of C-H. As the treatment proceeded, wetting angle increased slightly.

Designing carbon anodes for advanced potassium-ion batteries:Materials,modifications,and mechanisms

Recently,the limited abundance and uneven geographical distribution of Li resources seriously hamper the growing demand for lithium-based energy storage devices.In this regard,potassium-ion batteries(KIBs)sharing similar“rocking chair”working principles with lithium-ion batteries have started to attract increasing attention due to their high energy density and abundant potassium resources.Carbon material is considered to show great potential for using as high-performance anode in KIBs.However,it is still a challenge to simultaneously achieve satisfactory specific gravimetric and volumetric capacities,high initial Coulombic efficiency,superior rate performance,and excellent cycle stability due to the sluggish reaction kinetics of the large-sized K-ions.Herein,we summarize the latest research achievements of different types of carbon anodes for KIBs,including graphite,graphene,hard carbon,soft carbon,and carbon nanotubes,in which the key factors affecting the electrochemical performance are explored.Importantly,the alternative strategies for addressing the low gravimetric/volumetric capacity and low initial Coulombic efficiency of carbons are thoroughly emphasized.Finally,the critical issues,challenges,and perspectives are proposed to show the development direction of KIBs.We hope this review can provide researchers with new ideas to design high-performance carbon materials and give insightful perspectives to accelerate the application of carbon electrodes for KIBs.

Structural Engineering of Anode Materials for Low-Temperature Lithium-Ion Batteries:Mechanisms,Strategies,and Prospects

The severe degradation of electrochemical performance for lithium-ion batteries(LIBs)at low temperatures poses a significant challenge to their practical applications.Consequently,extensive efforts have been contributed to explore novel anode materials with high electronic conductivity and rapid Li^(+)diffusion kinetics for achieving favorable low-temperature performance of LIBs.Herein,we try to review the recent reports on the synthesis and characterizations of low-temperature anode materials.First,we summarize the underlying mechanisms responsible for the performance degradation of anode materials at subzero temperatures.Second,detailed discussions concerning the key pathways(boosting electronic conductivity,enhancing Li^(+)diffusion kinetics,and inhibiting lithium dendrite)for improving the low-temperature performance of anode materials are presented.Third,several commonly used low-temperature anode materials are briefly introduced.Fourth,recent progress in the engineering of these low-temperature anode materials is summarized in terms of structural design,morphology control,surface&interface modifications,and multiphase materials.Finally,the challenges that remain to be solved in the field of low-temperature anode materials are discussed.This review was organized to offer valuable insights and guidance for next-generation LIBs with excellent low-temperature electrochemical performance.

Comparison study of two aldehyde group finishing agents in surface modification of up-conversion luminescence materials

Surface modification of up-conversion luminescence materials （Na[Y0.57Yb0.39Er0.04]F4 modified by amino groups） by grafting and modifying with aldehyde groups was studied by means of Fourier transform infrared spectroscopy （FTIR）, scanning electron microscopy （SEM）, thermogravimetric analysis （TGA）, and emission spectrum （EM）. The surface modification effect was compared using two different finishhag agents, p-phthalaldehyde and glutaraldehyde. It was found that the surface of up-conversion luminescence materials could be modified by aldehyde groups of the two finishing agents, the systematic dispersibility and the thermostability of the up-conversion luminescence material modified by p-phthalaldehyde were better than those of the material modified by glutaraldehyde, and the luminous intensity of the material modified by p-phthalaldehyde was increased. The AI （the ratio of the suspended segmental quality in the specimen to the total mass of the specimen） of the material modified by p-phthalaldehyde was higher than that of the material modified by glutaraldehyde. It is obviously seen that the embellishment effect of p-phthalaldehyde as a finishing agent was better than that of glutaraldehyde. In addition, the reasons why p-phthalaldehyde is a good finishing agent are also explained.

Surface Modification and Model of Glassy Cementitious Materials

Basic theory of surface modification about glassy cementitous materials is presented. At the same time modified glassy cementitous materials were manufactured by means of point activation and disperse and grind aid according to technology of mechanical-chemistry. This theory about surface modification has been proved by some experimental results such as SEM, size distribution, fluidity of the paste, physical-mechanical properties of the hardened paste and heat of the hydration. The particle size of modified fly ash is tending to become smaller and the shape of microfine particles seems a ball; strength of modified glassy cementitous materials and ordinary portland cement compound paste has a obvious increment and fluidity of the paste also has a noticeable improvement; surface modification also can accelerate the formation of paste structure to a certain degree. Besides a model about the interactive mechanism of modified glassy cementitous materials and ordinary portland cement is put forward.

Investigation of Atmospheric Plasma Discharge and Its Application to Surface Modification of Textile Materials

In this paper, an improved quasi-stable atmospheric pressure dielectric barrier discharge （DBD） plasma source is achieved after carefully controlled discharge voltage and current, discharge power, working gas, treatment period, and gap between the electrodes. This plasma source has been used to modify the surface of Polybutylene Terephthalate （PBT） melt-blown nonwovens and Polyester （PET） fabrics, and the various influences on surface modification and the aging effect of treated polymeric materials have been systematically investigated. In addition, the method of spectrum analysis is also used for diagnosing plasma paramneters such as electron temperature. Experimental results indicate that both the wettablity and permeation of treated PBT melt-blown nonwovens and dyeing ability of treated PET fabrics are certainly improved.

Surface Modification of Ceramic Materials Using Excimer Laser

Changes of surface morphology following XeCI excimer laser irradiation were investigated for three engineering ceramic materials (Al2O3, Al2O3-SiC nanocomposite and Si3N4). Al2O3 and AI2O3-SiC nanocomposite samples exhibit a smooth rapid melt layer on the surface, and the formation of the metastabfe γ-Al2Oa was observed. A silicon-rich layer on the surface was formed after laser irradiation of Si3N4. The toughness K1c of the materials was measured by the indentation fracture method. After laser irradiation, the toughness of Al2O3, Al2O3-SiC nanocomposite and Si3N4 was improved to various degrees: Al2O3-SiC nanocomposite, 60% (max.); AI203, 40% (max.); Si3N4, 12% (max.).

Effective Use of Cement for Modification of Base Course Material

Cement improves properties of soil materials, such as durability, stiffness, strength and moisture susceptibility. Each of them needs different cement contents that might not be suitable for other properties. Typically, high cement content is desirable for durability, but not for shrinkage and cracking issues on the surface. Thus, improving durability with low cement content while complying with other requirements is an ideal aim, which may be achieved by pozzolanic supplementary products. Pozzolans contribute in hydration reactions and optimise cement consumptions in favour of durable and low shrinkage products. In this paper, the mixes of nano-silica and fly ash are considered to investigate their effect on strength, durability and shrinkage of modified CRB （crushed rock base） material. In the end, the benefits and features of nano-silica as a pozzolanic material will be focused and discussed more for effective cement consumption in soils.

Experimental Study on Material Surface Modification of Tool Steel

This paper presents the surface temperature behavior of M42 high-speed tool steel samples during N+ implantation in an industrialized GLZ-100 metal-ion implantation machine. A detail study has been made on the parameters of N+ implantation. Optimized technical parameters have been presented. The microhardness of the sample surface implanted under these parameters has been increased by a factor of 2.3, and the wear-resistance has been improved by about 5.4 times. The research on the mechanism of surface modification of M42 steel by nitrogen ion implantation has also been made.

Waste Mg alloys hydrogen production from seawater:An integrative overview of medium optimization,hydrogen-producing materials,underlying mechanisms,innovative technologies,and device development

In response to global carbon neutrality targets,there is an urgent need for large-scale,clean hydrogen production technologies to supplant fossil fuels and underpin the establishment of a‘hydrogen economy’.The prospect of large-scale on-site green hydrolysis of Mg-based materials for hydrogen production has attracted wide attention.Aiming at the problems of easy formation of inert oxide layer on its surface and the production of Mg(OH)_(2) to hinder the hydrolysis process,it is urgent to explore efficient,low-cost and green modification strategies.In this work,the green modification strategy for hydrolyzing hydrogen production of Mg-based materials was summarized,and the fast initial kinetics and high hydrogen production rate could be achieved by adjusting hydrolysis medium conditions and modifying Mg-based material.The significance of hydrolytic hydrogen production technology and device development for the realization of Mg-based hydrolytic hydrogen production was evaluated.Meanwhile,this work looks forward to the future direction of hydrogen production modification by hydrolysis of Mg-based alloy,and gradually optimizes the hydrolysis performance of industrial multi-component waste Mg alloy under the premise of green hydrogen production,and proposes the goal of efficient modification of waste Mg alloy,high-quality utilization of seawater,and low-cost and controllable hydrogen production process.

A review of classical hydrogen isotopes storage materials

Hydrogen storage alloys(HSAs)are attracting widespread interest in the nuclear industry because of the generation of stable metal hydrides after tritium absorption,thus effectively preventing the leakage of radioactive tritium.Commonly used HSAs in the hydrogen isotopes field are Zr2M(M=Co,Ni,Fe)alloys,metallic Pd,depleted U,and ZrCo alloy.Specifically,Zr2M(M=Co,Ni,Fe)alloys are considered promising tritium-getter materials,and metallic Pd is utilized to separate and purify hydrogen isotopes.Furthermore,depleted U and ZrCo alloy are well suited for storing and delivering hydrogen isotopes.Notably,all the aforementioned HSAs need to modulate their hydrogen storage properties for complex operating conditions.In this review,we present a comprehensive overview of the reported modification methods applied to the above alloys.Alloying is an effective amelioration method that mainly modulates the properties of HSAs by altering their local geometrical/electronic structures.Besides,microstructural modifications such as nano-sizing and nanopores have been used to increase the specific surface area and active sites of metallic Pd and ZrCo alloys for enhancing de-/hydrogenation kinetics.The combination of metallic Pd with support materials can significantly reduce the cost and enhance the pulverization resistance.Moreover,the poisoning resistance of ZrCo alloy is improved by constructing active surfaces with selective permeability.Overall,the review is constructive for better understanding the properties and mechanisms of hydrogen isotope storage alloys and provides effective guidance for future modification research.

An Effective Hybrid Model of ELM and Enhanced GWO for Estimating Compressive Strength of Metakaolin-Contained Cemented Materials

This research proposes a highly effective soft computing paradigm for estimating the compressive strength(CS)of metakaolin-contained cemented materials.The proposed approach is a combination of an enhanced grey wolf optimizer(EGWO)and an extreme learning machine(ELM).EGWO is an augmented form of the classic grey wolf optimizer(GWO).Compared to standard GWO,EGWO has a better hunting mechanism and produces an optimal performance.The EGWO was used to optimize the ELM structure and a hybrid model,ELM-EGWO,was built.To train and validate the proposed ELM-EGWO model,a sum of 361 experimental results featuring five influencing factors was collected.Based on sensitivity analysis,three distinct cases of influencing parameters were considered to investigate the effect of influencing factors on predictive precision.Experimental consequences show that the constructed ELM-EGWO achieved the most accurate precision in both training(RMSE=0.0959)and testing(RMSE=0.0912)phases.The outcomes of the ELM-EGWO are significantly superior to those of deep neural networks(DNN),k-nearest neighbors(KNN),long short-term memory(LSTM),and other hybrid ELMs constructed with GWO,particle swarm optimization(PSO),harris hawks optimization(HHO),salp swarm algorithm(SSA),marine predators algorithm(MPA),and colony predation algorithm(CPA).The overall results demonstrate that the newly suggested ELM-EGWO has the potential to estimate the CS of metakaolin-contained cemented materials with a high degree of precision and robustness.

Enhanced photocatalytic performance of cementitious material with TiO_2@Ag modified fly ash micro-aggregates

A TiO2 photocatalyst is coated on the surface of a zeolite fly ash bead（ZFAB） to improve its dispersability and exposure degree in a cement system.The application of Ag particles in TiO2/ZFAB modified cementitious materials is to further enhance the photocatalytic performance.Various Ag@TiO2/ZFAB modified cementitious specimens with different Ag dosages are prepared and the characteristics and photocatalytic performance of the prepared samples are investigated.It is observed that the multi-level pore structure of ZFAB can improve the exposure degree of TiO2 in a cement system and is also useful to enhance the photocatalytic efficiency.With an increment of the amounts of Ag particles in the TiO2/ZFAB modified cementitious samples,the photocatalytic activities increased first and then decreased.The optimal Ag@TiO2/ZFAB modified cementitious sample reveals the maximum reaction rate constant for degrading benzene（9.91×10^-3 min^-1）,which is approximately 3 and 10 times higher than those of TiO2/ZFAB and TiO2 modified samples,respectively.This suggests that suitable Ag particles coupled with a ZFAB carrier could effectively enhance the photocatalytic effects and use of TiO2 in a cement system.Thus,ZFAB as a carrier could provide a potential method for a high efficiency engineering application of TiO2 in the construction field.

Adsorption of Cu^(2+) from aqueous solution by modified biomass material

Cu2+ adsorption from simulated aqueous solution was investigated using a modified spent shiitake substrate (MSSS). The results showed that the MSSS has a high adsorption efficiency and removal performance. The Cu2+removal rate of the MSSS reached above 95%. Compared with spent shiitake substrate (SSS), the specific surface area, electronegativity and surface functional groups of the MSSS were all improved, resulting in a high adsorption capacity. The Cu2+ adsorption of MSSS reached equilibrium after 0.75 h and was an exothermic reaction. The SEM and EDS analyses of the MSSS before and after Cu2+ adsorption showed that the pores on the surface of the MSSS were occupied after adsorption and the Cu content increased but the Na content decreased.

骨诱导膜中H型血管动态表达及耦合骨生成修复大段骨缺损

背景:骨诱导膜技术治疗大段骨缺损存在骨修复缓慢、成骨质量不佳等问题。H型血管具有诱导成骨作用,可增强局部成血管-成骨偶联作用,促进骨修复,但H型血管在骨诱导膜中的作用鲜有报道。目的:构建SD大鼠胫骨大段骨缺损模型,观察骨诱导膜中H型血管表达特征,进而明确骨诱导膜中H型血管表达高峰点与植骨最佳时期。方法:采用随机数字表法将60只SD大鼠随机分为对照组(n=30)与模型组(n=30),两组又各自分为骨水泥植入后4,6,8周3个亚组,每组10只大鼠。对照组与模型组大鼠均构建右侧胫骨4 mm骨缺损模型,模型组植入聚甲基丙烯酸甲酯骨水泥诱导骨生物膜形成,对照组不植入骨水泥。骨水泥植入后4,6,8周,每个时间点随机取6只大鼠,模型组切取骨诱导膜组织,对照组切取对应部位的非骨性软组织,通过免疫荧光鉴定H型血管动态表达,苏木精-伊红染色观察诱导膜组织形态改变,血管造影观察血管形成情况,免疫组化染色检测成骨细胞特异性转录因子表达;每个时间点剩余4只大鼠,模型组切开诱导膜后取出骨水泥,植入自体尾骨,对照组骨缺损区植入自体尾骨,植骨后8周进行胫骨缺损部位Micro-CT评估。结果与结论:①免疫荧光染色显示,模型组H型血管表达在骨水泥植入后6周最明显,模型组骨水泥植入后各时间点的H型血管表达高于对照组(P<0.05);②苏木精-伊红染色与血管造影检测显示,模型组骨水泥植入后各时间点的新生血管数、血管体积均大于对照组(P<0.05),模型组组内新生血管数、血管体积大小顺序为:骨水泥植入后8周>骨水泥植入后6周>骨水泥植入后4周;③免疫组化染色显示,模型组骨水泥植入后各时间点的成骨细胞特异性转录因子阳性表达高于对照组(P<0.05),模型组成骨细胞特异性转录因子阳性表达在骨水泥植入后6周最明显;④Micro-CT检测显示,模型组3个亚组的骨修复效果明显优于对照组对应的亚组,模型组骨水泥植入后6周亚组的骨修复效果优于骨水泥植入后4,8周亚组。结果表明:骨诱导膜中H型血管呈动态表达并在骨水泥植入后6周达高峰,在骨水泥植入后6周进行骨诱导膜植骨可获得良好的骨修复效果。

Modification mechanism of cerium on the Al-18Si alloy

The effect of the rare earth cerium （Ce） on the hypereutectic Al-Si alloy under different casting states have been studied by optical microscope and quantitative image analysis. It is found that the size and the quantity of primary silicon in castings decrease with the increase of added Ce in the melt. Meanwhile primary silicon changes from branched shape to fine facetted shape. Although the modification on eutectic silicon in castings also improves with the increase of added Ce in the melt, the effect of modification on eutectic silicon away from primary silicon is more obvious than that on eutectic silicon close to primary silicon. The modification mechanism was analyzed in detail by means of scanning electron microscope equipped with energy dispersive analysis of X-ray and thermodynamics analysis, which included the analysis on the change in standard Gibbs energy of reaction and reaction equilibrium.