Shock-induced energy localization and reaction growth considering chemical-inclusions effects for crystalline explosives

Chemical inclusions significantly alter shock responses of crystalline explosives in macroscale gap experiments but their microscale dynamics origin remains unclear.Herein shock-induced energy localization,overall physical responses,and reactions in a-1,3,5-trinitro-1,3,5-triazinane(a-RDX)crystal entrained various chemical inclusions were investigated by the multi-scale shock technique implemented in the reactive molecular dynamics method.Results indicated that energy localization and shock reaction were affected by the intrinsic factors within chemical inclusions,i.e.,phase states,chemical compositions,and concentrations.The atomic origin of chemical-inclusions effects on energy localization is dependent on the dynamics mechanism of interfacial molecules with free space volume,which includes homogeneous intermolecular compression,interfacial impact and shear,and void collapse and jet.As introducing various chemical inclusions,the initiation of those dynamics mechanisms triggers diverse decay rates of bulk RDX molecules and hereby impacts on growth speeds of final reactions.Adding chemical inclusions can reduce the effectiveness of the void during the shock impacting.Under the shockwave velocity of 9 km/s,the parent RDX decay rate in RDX entrained amorphous carbon decreases the most and is about one fourth of that in RDX with a vacuum void,and solid HMX and TATB inclusions are more reactive than amorphous carbon but less reactive than dry air or acetone inclusions.The lessdense shocking system denotes the greater increases in local temperature and stress,the faster energy liberation,and the earlier final reaction into equilibrium,revealing more pronounced responses to the present intense shockwave.The quantitative models associated with the relative system density(RD_(sys))were proposed for indicating energy-localization mechanisms and evaluating initiation safety in the shocked crystalline explosive.RD_(sys)is defined by the density ratio of defective RDX to perfect crystal after dynamics relaxation and reveals the global density characteristic in shocked systems filled with chemical inclusions.When RD_(sys)is below 0.9,local hydrodynamic jet initiated by void collapse dominates upon energy localization instead of interfacial impact.This study sheds light on novel insights for understanding the shock chemistry and physical-based atomic origin in crystalline explosives considering chemical-inclusions effects.

Petrology and Geochemical Features of Crystalline Rocks in Ora-Ekiti,Southwestern Nigeria

This research investigates and reports on the petrology and geochemical characteristics of crystalline basement rocks in Ora-Ekiti,Southwestern Nigeria.Exhaustive geological investigation reveals migmatite,banded gneiss,gran­ite gneiss and biotite gneiss underlie the area.In reducing order of abundance,petrographic examination reveals that migmatite contains quartz,muscovite and opaque minerals.Banded geniuses contain quartz,biotite,plagioclase,and opaque minerals.Granite geniuses contain quartz,plagioclase,biotite,microcline and opaque;while biotite geniuses contain biotite,plagioclase,opaque minerals,and quartz.Silica contents in migmatite(69.50%-72.66%;ca.71.23%),banded gneiss(71.66%-77.1%;ca.75.23%),biotite gneiss(72.32%-76.18%;ca.73.83%)and granite gneiss(69.82%-73.15%;ca.71.95%)indicate the rocks are siliceous.High alumina contents in migmatite(12.18%),banded gneiss(10.28%),biotite gneiss(11.46%)and granite gneiss(9.97%)are comparable to similar rocks in the basement com­plex.All the rocks show Ba,Sr and Rb enrichment.Harker diagrams of Al_(2)O_(3)versus SiO_(2)and CaO versus SiO_(2)show negative trends while Na_(2)O versus SiO_(2),K_(2)O versus SiO_(2)and TiO_(2)versus SiO_(2)plots showed positive trends.This var­iation probably depicts extensive crystal fractionation in the magmatic systems that produced the rocks prior to meta­morphism or partial melting of the precursor rock.SiO_(2)versus(Na_(2)O+K_(2)O)classifies the rocks as granite to granodi­orite.The rocks are high K-calc-alkaline and calc-alkalic on SiO_(2)-K_(2)O plot.This shows the rocks are potassic meaning that they are formed from a potassium-rich source.The plot of Al_(2)O_(3)/(Na_(2)O+K_(2)O)versus Al_(2)O_(3)/(CaO+Na_(2)O+K_(2)O)reveals the crystalline rocks are orogenic and originated from granitoid with meta luminous affinity.The rocks consist of gneisses of no economic minerals,but the petrology reveals them as common rocks typical of metamorphic terrains and geochemical features of the rocks reveal they are felsic and of granitic composition.

Synthesis of crystalline g-C_(3)N_(4) with rock/molten salts for efficient photocatalysis and piezocatalysis

Graphitic carbon nitride(g-C_(3)N_(4))is emerging as a promising visible-light photocatalyst while the low crystallinity with sluggish charge separation/migration dynamics significantly restricts its practical applications.Currently,synthesizing highly crystalline g-C_(3)N_(4) with sufficient surface activities still remains challenging.Herein,different from using alkali molten salts which is commonly reported,we propose an approach for synthesis of highly crystalline g-C_(3)N_(4) with FeCl3/KCl rock/molten mixed salts.The rock salt can serve as the structure-directing template while molten salt provides the required liquid medium for re-condensation.Intriguingly,the synthesized photocatalyst showed further enhanced crystallinity and improved surface area along with high p/p*excitation compared with crystalline C_(3)N_(4) prepared from conventional molten-salt methods.These catalytically advantageous features lead to its superior photocatalytic and piezocatalytic activities with a high reactivity for overall water splitting that is not commonly reported for C_(3)N_(4).This work provides an effective strategy for structural optimization of organic semiconductor based materials and may inspire new ideas for the design of advanced photocatalysts.

Crystallinity-defect matching relationship of g-C_(3)N_(4): Experimental and theoretical perspectives

Good crystallinity can reduce the charge recombination centers caused by defects,whilst structures with strong polycondensation have high charge mobility,leading to more charge transfer to the material surface for reaction.Much effort has been put into the preparation of a highly efficient g-C_(3)N_(4) with defects to improve its application potential under the premise in high crystallinity.Hence,this review paper emphasizes the importance to balance the defect and crystallinity of g-C_(3)N_(4).In addition,detailed discussion on the relationship between defects and activity of g-C_(3)N_(4) was carried out based on its applications in environmental purification(e.g.,VOCs oxidation,NO_(x) oxidation,H_(2)O_(2) evolution,sterilization,pesticide oxidation)and energy conversion(H_(2) evolution,N_(2) fixation and CO_(2) reduction).Lastly,the challenge in developing more efficient defective g-C_(3)N_(4) photocatalytic materials is summarized.

Constructing long-cycling crystalline C_(3)N_(4)-based carbonaceous anodes for sodium-ion battery via N configuration control

Carbon nitrides with two-dimensional layered structures and high theoretical capacities are attractive as anode materials for sodium-ion batteries while their low crystallinity and insufficient structural stability strongly restrict their practical applications.Coupling carbon nitrides with conductive carbon may relieve these issues.However,little is known about the influence of nitrogen(N)configurations on the interactions between carbon and C_(3)N_(4),which is fundamentally critical for guiding the precise design of advanced C_(3)N_(4)-related electrodes.Herein,highly crystalline C_(3)N_(4)(poly(triazine imide),PTI)based all-carbon composites were developed by molten salt strategy.More importantly,the vital role of pyrrolic-N for enhancing charge transfer and boosting Na+storage of C_(3)N_(4)-based composites,which was confirmed by both theoretical and experimental evidence,was spot-highlighted for the first time.By elaborately controlling the salt composition,the composite with high pyrrolic-N and minimized graphitic-N content was obtained.Profiting from the formation of highly crystalline PTI and electrochemically favorable pyrrolic-N configurations,the composite delivered an unusual reverse growth and record-level cycling stability even after 5000 cycles along with high reversible capacity and outstanding full-cell capacity retention.This work broadens the energy storage applications of C_(3)N_(4) and provides new prospects for the design of advanced all-carbon electrodes.

Preparation and Performance Study of Cementitious Capillary Crystalline Waterproof Materials

Cementitious capillary crystalline waterproof materials(CCCW for short)offer durability and excellent waterproofing properties,making them a popular option for building waterproofing.Some scholars have studied the proportioning of such materials.However,these studies lack the relationship between the impermeability pressure of mortar and the components,and the mechanism of action is somewhat debatable.Therefore,we adopted a two-step method in our experiments.Firstly,we screened out the components that significantly impact impermeability from a variety of active components by orthogonal test.We then optimized the design of the active group ratio using the simplex lattice method.Lastly,we conducted a performance test of the optimal ratio and explored the waterproofing mechanism of homemade CCCW.

Chem Office软件在精细化工教学中的应用研究

介绍了Chem Office软件包(包括Chem Draw软件和Chem 3D软件)在精细化工领域中的广泛应用.Chem Office软件的应用性和综合性较强,将Chem Office软件融入精细化工教学课程中,使学生在学习理论知识的同时,掌握计算机在精细化工中的应用以及软件的相关功能和操作方法.利用软件高效的绘图功能、强大的计算能力和三维立体构图功能,解决了精细化工课程中各种难题.

“双碳”战略和新工科背景下多学科交叉人才培养与Chem-E-Car竞赛的融合实践

“双碳”重大战略背景下,高校应根据新工科发展要求,加快培养“双碳”领域工程科技人才。文章基于新工科人才培养理念,从培养实践创新能力、扩展学生培养途径、完善竞赛培训体系和建设指导教师队伍4个方“双碳”人才培养模式,培养一批优秀的具有国际化视野的“双碳”人才。

让Chem3D助力高中有机化学分子结构教学

有机化学是化学科学极为重要的分支,也是高中化学教学内容的重要组成部分。有机物种类繁多,要学好高中有机化学,必须清楚某些有代表性的有机物的分子结构,结构决定性质在有机化学的学习中尤为重要。随着信息技术的不断发展,使用VRML构建有机物分子结构模型的方式逐渐被另一种专业的化学辅助软件所替代,那就是Chem3D,尽管该类型的软件在大学化学学习或研究中使用得较为常见,但是对于中学化学教学仍属新领域。

Synthesis of steel slag ceramics: chemical composition and crystalline phases of raw materials

Two types of porcelain tiles with steel slag as the main raw material （steel slag ceramics） were synthesized based on the CaO-A1203-SiO2 and CaO--MgO-SiO2 systems, and their bending strengths up to 53.47 MPa and 99.84 MPa, respectively, were obtained. The presence of anorthite, a-quartz, magnetite, and pyroxene crystals （augite and diopside） in the steel slag ceramics were very different from the composition of traditional ceramics. X-ray diffraction （XRD） and electron probe X-ray microanalysis （EPMA） results illustrated that the addition of steel slag reduced the temperature of extensive liquid generation and further decreased the firing temperature. The considerable contents of glass-modifying oxide liquids with rather low viscosities at high temperature in the steel slag ceramic adobes promoted element diffusion and crystallization. The results of this study demonstrated a new approach for extensive and effective recycling of steel slag.

Publisher's note to“Texture engineering of mono-crystalline silicon via alcohol-free alkali solution for efficient PERC solar cells”[J.Energy Chem.71(2022)104-107

The publisher regrets that the page range of this paper was incorrect due to production error,and we added al-a5 after page 107 to the pdf version to correct this mistake.

The high deposition of microcrystalline silicon thin film by very high frequency plasma enhanced chemical vapour deposition and the fabrication of solar cells

This paper reports that the intrinsic microcrystalline silicon （μc-Si：H） films are prepared with plasma enhanced chemical vapour deposition from silane/hydrogen mixtures at 200℃ with the aim to increase the deposition rate. An increase of the deposition rate to 0.88 nm/s is obtained by using a plasma excitation frequency of 75 MHz. This increase is obtained by the combination of a higher deposition pressure, an increased silane concentration, and higher discharge powers. In addition, the transient behaviour, which can decrease the film crystallinity, could be prevented by filling the background gas with H2 prior to plasma ignition, and selecting proper discharging time after silane flow injection. Material prepared under these conditions at a deposition rate of 0.78nm/s maintains higher crystallinity and fine electronic properties. By H-plasma treatment before i-layer deposition, single junction μc-Si：H solar cells with 5.5% efficiency are fabricated.

Effect of Substrate Temperature on the Structural,Electrical and Optical Properties of Nanocrystalline Silicon Films in Hot-Filament Chemical Vapor Deposition

Hydrogenated nanocrystalline silicon fi1ms are deposited onto glass substrates at different substrate temperatures(140-400℃)by hot-filament chemical vapor deposition.The effect of substrate temperature on the structural properties are investigated.With an increasing substrate temperature,the Raman crystalline volume fraction increases,but decreases with a further increase.The maximum Raman crystalline volume fraction of the nanocrystalline silicon 61ms is about 74%and also has the highest microstructural factor(R=0.89)at a substrate temperature of 250℃.The deposition rate exhibits a contrary tendency to that of the crystalline volume fraction.The continuous transition of the fi1m structures from columnar to agglomerated is observed at a substrate temperature of 300℃.The optical band gaps of the grown thin 61ms declines(from 1.89 to 1.53 eV)and dark electrical conductivity increases(from about 10-10 to about 10-6 S/cm)with the increasing substrate temperature.

Synthesis of Nano-Crystalline Diamond Film in Hot Filament Chemical Vapour Deposition by Adding Ar

Nano-crystalline diamond films are successfully deposited on silicon substrates via the hot filament chemical vapour deposition process using a CH_(4)/H_(2)/Ar gas mixture.The as-grown films are analysed by using field emission scanning electron microscopy,micro-Raman spectroscopy and x-ray diffraction.These results show that the films consist of nano-diamond grains with sizes ranging from 10 to 100 nm,and argon is an important element in the formation of nano-crystalline diamonds.

Effect of Crystallinity on Electrochemical Insertion/Extraction of Li in Transition Metal Oxides Part I: LiMn_2O_4 and LiCo_(0.5)Ni_(0.5)O_2

Electrochemical insertion/extraction of Li on cathode materials of spinel type LiMn2O4 and ordered rock-salt type LiCo0.5 Ni0.5O2 was measured on samples of which structures were well characterized. On the basis of experimental results on structure, morphology and charge-discharge characteristics, the effect of crystallinity of the cathode materiaIs on electrochemical Li insertion/extraction performance was discussed. These two transition metal oxides belong to onegroup that the crystallinity of these oxides affects to the performance.

Effect of Crystallinity on Electrochemical Insertion/Extraction of Li in Transition Metal Oxides Part Ⅱ: TiO_2, V_2O_5 and MoO_3

Electrochemical insertion/extraction of Li on cathode materials of anatase type TiO_2, quasilayered structure V_2O_5 and layered structure MoO_3 was measured on samples of which structures were well characterized and showed a wide range of crystallinity. On the basis of experimental results on structure, morphology and charge-discharge characteristics, the effect of crystallinity of the cathode materials on electrochemical Li insertion/extraction pedermance was discussed. These three transition metal oxides were classified as one group on the basis of whether the crystallinity of these oxides affects to the performance or not; LiMn_2O_4 and LiCo_(0.5)O_2 belongs to the former group and TiO_2, V_2O_5 and MoO_3 to the latter.

Crystalline Electric Field Scheme of CeRh_2 Ga

The crystalline electric field (CEF) scheme of rare earth compound CeRh_2Ga was obtained by means of fitting the temperature dependence of inverse magnetic susceptibility. The CEF analysis shows that this compound has a doublet ground state. The first and second excited CEF doublet levels are estimated to be about 56 and 937 K, respectively. The calculated results are in good agreement with experimental data.

Constructing Crystalline g-C_(3)N_(4)/g-C_(3)N_(4-x)S_(x)Isotype Heterostructure for Efficient Photocatalytic and Piezocatalytic Performances

Graphitic carbon nitride(g-C_(3)N_(4))is viewed as a promising visible-light photocatalyst for industrialization due to its low processing temperature and high chemical stability.However,serious charge recombination caused by incomplete polymerization during direct calcination of nitrogen-rich precursors significantly limits its photocatalytic performances.To boost charge separation,herein,we propose a rational strategy by constructing a crystalline g-C_(3)N_(4)/g-C_(3)N_(4-x)S_(x) isotype heterostructure through the molten salt method.Theoretical calculation reveals that apparent charge-transfer channels are formed between g-C_(3)N_(4) and S-doped g-C_(3)N_(4) layers in the heterostructure.Owing to high crystallinity for decreasing charge recombination and isotype heterostructure for efficient charge transfer,the as-prepared g-C_(3)N_(4)/g-C_(3)N_(4-x)S_(x) showed remarkable photocatalytic performances with the hydrogen production rate elevated by up to 12.3 times of its singular components.Another novelty of this work is we investigated for the first time the piezocatalytic activity of crystalline g-C_(3)N_(4) by characterizing its performance for H2O2 generation and KMnO4 reduction.Strikingly,its superior piezocatalytic performance over components can be further improved by NaBH4 treatment,which is uncovered to enhance the asymmetric structure of crystalline g-C_(3)N_(4) by introducing extra cyano groups and removing partial NHx species in its tri-s-triazine layer structure.This work opens up new strategies for the design of highly efficient polymeric photocatalysts and highlights the piezocatalytic studies of g-C_(3)N_(4).