Molecular simulation study of the microstructures and properties of pyridinium ionic liquid[HPy][BF_(4)]mixed with acetonitrile

The microstructures and thermodynamic properties of mixed systems comprising pyridinium ionic liquid[HPy][BF_(4)]and acetonitrile at different mole fractions were studied using molecular dynamics simulation in this work.The following properties were determined:density,self-diffusion coefficient,excess molar volume,and radial distribution function.The results show that with an increase in the mole fraction of[HPy][BF_(4)],the self-diffusion coefficient decreases.Additionally,the excess molar volume initially decreases,reaches a minimum,and then increases.The rules of radial distribution functions(RDFs)of characteristic atoms are different.With increasing the mole fraction of[HPy][BF_(4)],the first peak of the RDFs of HA1-F decreases,while that of CT6-CT6 rises at first and then decreases.This indicates that the solvent molecules affect the polar and non-polar regions of[HPy][BF_(4)]differently.

Synthesis and mesomorphic properties of novel tolane-type liquid crystals

Two series of novel tolane-type liquid crystals （LCs） comprising of hydrogen-bonded organic acids were synthesized. The formation of dimerized H-bond LCs was confirmed by IR spectroscopy, and mesomorphic properties of the LCs were investigated by differential scanning calorimetry （DSC） and polarizing optical microscopy （POM）. It was found that the end groups of the liquid crystals as well as the unsaturated rigid core had effect on the mesomorphic properties.

Synthesis and mesomorphic properties of new azine-type liquid crystals

A series of symmetrical azine-type liquid crystals were synthesized. The characteristic of these liquid crystals is that they had high clearing point （～320℃） and broad thermal range of nematic phase （～154℃）. It was also found that the end groups of the liquid crystals had effect on the mesomorphic properties.

Synthesis and mesomorphic properties of new Schiff base esters with different alkyl chains

A new series of Schiff base esters, 4-（dimethylamino）benzylidene-4＇-alkanoyloxyanilines containing even number of carbons at the end group of the molecules （Cn-1H2n-1COO, n = 6, 8, 10, 12, 14, 16, 18） were synthesized. The present compounds were monotropic liquid crystals. It was also found that the end groups of the molecules had effect on the mesomorphic properties. C 2009 Sie Tiong Ha. Published by Elsevier B.V. on behalf of Chinese Chemical Society. All rights reserved.

New mesogenic Schiff base esters comprising benzothiazole moiety:Synthesis and mesomorphic properties

A homologous series of Schiff base esters, 6-methoxy-2-（2-hydroxy-4-alkanoyloxybenzylidenamino）benzothiazoles, compris- ing a benzothiazole moiety as the core was synthesized. All the members of this series exhibited an enantiotropic nematic phase. The azomethine linkage along with the lateral hydroxyl and terminal methoxyl groups were found to exert an effect on the mesomorphic properties. 2009 Sie Tiong Ha. Published by Elsevier B.V. on behalf of Chinese Chemical Society. All rights reserved.

Syntheses and Mesomorphic Properties of 2-(4'-Alkoxyphenyl)-6-Substituted Benzothiazoles

Introduction Liquid crystals without a double bond bridge between two rings in the linear molecule are more stable chemically and photochemically. Alkyl cyanobiphenyl was synthesized by Richard in 1973. Later, liquid crystals with the strcture of phenylcyclohexane and cyclohexylcyclohexane also appeared. But the liquid crystals

Properties and Characteristics of Regolith-Based Materials for Extraterrestrial Construction

The construction of extraterrestrial bases has become a new goal in the active exploration of deep space.Among the construction techniques,in situ resource-based construction is one of the most promising because of its good sustainability and acceptable economic cost,triggering the development of various types of extraterrestrial construction materials.A comprehensive survey and comparison of materials from the perspective of performance was conducted to provide suggestions for material selection and optimization.Thirteen types of typical construction materials are discussed in terms of their reliability and applicability in extreme extraterrestrial environment.Mechanical,thermal and optical,and radiation-shielding properties are considered.The influencing factors and optimization methods for these properties are analyzed.From the perspective of material properties,the existing challenges lie in the comprehensive,long-term,and real characterization of regolith-based construction materials.Correspondingly,the suggested future directions include the application of high-throughput characterization methods,accelerated durability tests,and conducting extraterrestrial experiments.

Physical,mechanical and thermal properties of vacuum sintered HUST-1 lunar regolith simulant

Establishing a base on the Moon is one of the new goals of human lunar exploration in recent years.Sintered lunar regolith is one of the most potential building materials for lunar bases.The physical,mechanical and thermal properties of sintered lunar regolith are vital performance indices for the structural design of a lunar base and analysis of many critical mechanical and thermal issues.In this study,the HUST-1 lunar regolith simulant(HLRS)was sintered at 1030,1040,1050,1060,1070,and 1080℃.The effect of sintering temperature on the compressive strength was investigated,and the exact value of the optimum vacuum sintering temperature was determined between 1040 and 1060℃.Then,the microstructure and material composition of vacuum sintered HLRS at different temperatures were characterized.It was found that the sintering temperature has no significant effect on the mineral composition in the temperature range of 1030-1080℃.Besides,the heat capacity,thermal conductivity,and coefficient of thermal expansion(CTE)of vacuum sintered HLRS at different temperatures were investigated.Specific heat capacity of sintered samples increases with the increase of test temperature within the temperature range from-75 to 145℃.Besides,the thermal conductivity of the sintered sample is proportional to density.Finally,the two temperatures of 1040 and 1050℃were selected for a more detailed study of mechanical properties.The results showed that compressive strength of sintered sample is much higher than tensile strength.This study reveals the effects of sintering temperature on the physical,mechanical and thermal properties of vacuum sintered HLRS,and these material parameters will provide support for the construction of future lunar bases.

High-throughput calculations combining machine learning to investigate the corrosion properties of binary Mg alloys

Magnesium(Mg)alloys have shown great prospects as both structural and biomedical materials,while poor corrosion resistance limits their further application.In this work,to avoid the time-consuming and laborious experiment trial,a high-throughput computational strategy based on first-principles calculations is designed for screening corrosion-resistant binary Mg alloy with intermetallics,from both the thermodynamic and kinetic perspectives.The stable binary Mg intermetallics with low equilibrium potential difference with respect to the Mg matrix are firstly identified.Then,the hydrogen adsorption energies on the surfaces of these Mg intermetallics are calculated,and the corrosion exchange current density is further calculated by a hydrogen evolution reaction(HER)kinetic model.Several intermetallics,e.g.Y_(3)Mg,Y_(2)Mg and La_(5)Mg,are identified to be promising intermetallics which might effectively hinder the cathodic HER.Furthermore,machine learning(ML)models are developed to predict Mg intermetallics with proper hydrogen adsorption energy employing work function(W_(f))and weighted first ionization energy(WFIE).The generalization of the ML models is tested on five new binary Mg intermetallics with the average root mean square error(RMSE)of 0.11 eV.This study not only predicts some promising binary Mg intermetallics which may suppress the galvanic corrosion,but also provides a high-throughput screening strategy and ML models for the design of corrosion-resistant alloy,which can be extended to ternary Mg alloys or other alloy systems.

A review on the multi-scaled structures and mechanical/thermal properties of tool steels fabricated by laser powder bed fusion additive manufacturing

The laser powder bed fusion(LPBF) process can integrally form geometrically complex and high-performance metallic parts that have attracted much interest,especially in the molds industry.The appearance of the LPBF makes it possible to design and produce complex conformal cooling channel systems in molds.Thus,LPBF-processed tool steels have attracted more and more attention.The complex thermal history in the LPBF process makes the microstructural characteristics and properties different from those of conventional manufactured tool steels.This paper provides an overview of LPBF-processed tool steels by describing the physical phenomena,the microstructural characteristics,and the mechanical/thermal properties,including tensile properties,wear resistance,and thermal properties.The microstructural characteristics are presented through a multiscale perspective,ranging from densification,meso-structure,microstructure,substructure in grains,to nanoprecipitates.Finally,a summary of tool steels and their challenges and outlooks are introduced.

Tetrahedral framework nucleic acids/hyaluronic acidmethacrylic anhydride hybrid hydrogel with antimicrobial and anti-inflammatory properties for infected wound healing

Bacterial resistance and excessive inflammation are common issues that hinder wound healing.Antimicrobial peptides(AMPs)offer a promising and versatile antibacterial option compared to traditional antibiotics,with additional anti-inflammatory properties.However,the applications of AMPs are limited by their antimicrobial effects and stability against bacterial degradation.TFNAs are regarded as a promising drug delivery platform that could enhance the antibacterial properties and stability of nanodrugs.Therefore,in this study,a composite hydrogel(HAMA/t-GL13K)was prepared via the photocross-linking method,in which tFNAs carry GL13K.The hydrogel was injectable,biocompatible,and could be instantly photocured.It exhibited broad-spectrum antibacterial and anti-inflammatory properties by inhibiting the expression of inflammatory factors and scavenging ROS.Thereby,the hydrogel inhibited bacterial infection,shortened the wound healing time of skin defects in infected skin full-thickness defect wound models and reduced scarring.The constructed HAMA/tFNA-AMPs hydrogels exhibit the potential for clinical use in treating microbial infections and promoting wound healing.

Effects of deformation temperatures on microstructures,aging behaviors and mechanical properties of Mg-Gd-Er-Zr alloys fabricated by hard-plate rolling

In this investigation,a high-strength Mg-12Gd-1.0Er-0.5Zr(wt.%)alloy sheet was produced by hot extrusion(HE)and subsequent hard-plate rolling(HPR)at different temperatures.The results indicate that the microstructures of these final-rolled sheets are inhomogeneous,mainly including coarse deformed grains and dynamic recrystallized(DRXed)grains,and the volume fraction of these coarse deformed grains increases as the rolling temperature increases.Thus,more DRXed grains can be found in R-385℃sheet,resulting in a smaller average grain size and weaker basal texture,while the biggest grains and the highest strong basal texture are present in R-450℃sheet.Amounts of dynamic precipitation ofβphases which are mainly determined by the rolling temperature are present in these sheets,and its precipitation can consume the content of Gd solutes in the matrix.As a result,the lowest number density ofβphase in R-450℃sheet is beneficial to modify the age hardening response.Thus,the R-450℃sheet displays the best age hardening response because of a severe traditional precipitation ofβ’(more)andβH/βM(less)precipitates,resulting in a sharp improvement in strength,i.e.ultimate tensile strength(UTS)of∼518±17 MPa and yield strength(YS)of∼438±18 MPa.However,the elongation(EL)of this sheet reduces greatly,and its value is∼2.7±0.3%.By contrasting,the EL of the peak-aging R-385℃sheet keeps better,changing from∼4.9±1.2%to∼4.8±1.4%due to a novel dislocation-induced chain-like precipitate which is helpful to keep good balance between strength and ductility.

Machine learning applications on lunar meteorite minerals:From classification to mechanical properties prediction

Amid the scarcity of lunar meteorites and the imperative to preserve their scientific value,nondestructive testing methods are essential.This translates into the application of microscale rock mechanics experiments and scanning electron microscopy for surface composition analysis.This study explores the application of Machine Learning algorithms in predicting the mineralogical and mechanical properties of DHOFAR 1084,JAH 838,and NWA 11444 lunar meteorites based solely on their atomic percentage compositions.Leveraging a prior-data fitted network model,we achieved near-perfect classification scores for meteorites,mineral groups,and individual minerals.The regressor models,notably the KNeighbor model,provided an outstanding estimate of the mechanical properties—previously measured by nanoindentation tests—such as hardness,reduced Young’s modulus,and elastic recovery.Further considerations on the nature and physical properties of the minerals forming these meteorites,including porosity,crystal orientation,or shock degree,are essential for refining predictions.Our findings underscore the potential of Machine Learning in enhancing mineral identification and mechanical property estimation in lunar exploration,which pave the way for new advancements and quick assessments in extraterrestrial mineral mining,processing,and research.

Microstructures,corrosion behavior and mechanical properties of as-cast Mg-6Zn-2X(Fe/Cu/Ni)alloys for plugging tool applications

Mg-6Zn-2X(Fe/Cu/Ni)alloys were prepared through semi-continuous casting,with the aim of identifying a degradable magnesium(Mg)alloy suitable for use in fracturing balls.A comparative analysis was conducted to assess the impacts of adding Cu and Ni,which result in finer grains and the formation of galvanic corrosion sites.Scanner electronic microscopy examination revealed that precipitated phases concentrated at grain boundaries,forming a semi-continuous network structure that facilitated corrosion penetration in Mg-6Zn-2Cu and Mg-6Zn-2Ni alloys.Pitting corrosion was observed in Mg-6Zn-2Fe,while galvanic corrosion was identified as the primary mechanism in Mg-6Zn-2Cu and Mg-6Zn-2Ni alloys.Among the tests,the Mg-6Zn-2Ni alloy exhibited the highest corrosion rate(approximately 932.9 mm/a)due to its significant potential difference.Mechanical testing showed that Mg-6Zn-2Ni alloy possessed suitable ultimate compressive strength,making it a potential candidate material for degradable fracturing balls,effectively addressing the challenges of balancing strength and degradation rate in fracturing applications.

Pulsed current-assisted twelve-roll precision rolling deformation of SUS304 ultra-thin strips with exceptional mechanical properties

Innovative pulsed current-assisted multi-pass rolling tests were conducted on a 12-roll mill during the rolling deformation processing of SUS304 ultra-thin strips.The results show that in the first rolling pass,the rolling reduction rate of a conventionally rolled sample(at room temperature)is 33.8%,which can be increased to 41.5%by pulsed current-assisted rolling,enabling the formation of an ultra-thin strip with a size of 67.3μm in only one rolling pass.After three passes of pulsed current-assisted rolling,the thickness of the ultra-thin strip can be further reduced to 51.7μm.To clearly compare the effects of a pulsed current on the microstructure and mechanical response of the ultra-thin strip,ultra-thin strips with nearly the same thickness reduction were analyzed.It was found that pulsed current can reduce the degree of work-hardening of the rolled samples by promoting dislocation detachment,reducing the density of stacking faults,inhibiting martensitic phase transformation,and shortening the total length of grain boundaries.As a result,the ductility of ultra-thin strips can be effectively restored to approximately 16.3%while maintaining a high tensile strength of 1118 MPa.Therefore,pulsed current-assisted rolling deformation shows great potential for the formation of ultra-thin strips with a combination of high strength and ductility.

Spark Plasma Sintering of Mg-based Alloys:Microstructure,Mechanical Properties,Corrosion Behavior,and Tribological Performance

Within the past ten years,spark plasma sintering(SPS)has become an increasingly popular process for Mg manufacturing.In the SPS process,interparticle diffusion of compressed particles is rapidly achieved due to the concept of Joule heating.Compared to traditional and additive manufacturing(AM)techniques,SPS gives unique control of the structural and microstructural features of Mg components.By doing so,their mechanical,tribological,and corrosion properties can be tailored.Although great advancements in this field have been made,these pieces of knowledge are scattered and have not been contextualized into a single work.The motivation of this work is to address this scientific gap and to provide a groundwork for understanding the basics of SPS manufacturing for Mg.To do so,the existing body of SPS Mg literature was first surveyed,with a focus on their structural formation and degradation mechanisms.It was found that successful Mg SPS fabrication highly depended on the processing temperature,particle size,and particle crystallinity.The addition of metal and ceramic composites also affected their microstructural features due to the Zener pinning effect.In degradative environments,their performance depends on their structural features and whether they have secondary phased composites.In industrial applications,SPS'd Mg was found to have great potential in biomedical,hydrogen storage,battery,automotive,and recycling sectors.The prospects to advance the field include using Mg as a doping agent for crystallite size refinement and using bulk metallic Mg-based glass powders for amorphous SPS components.Despite these findings,the interactions of multi-composites on the processing-structure-property relationships of SPS Mg is not well understood.In total,this work will provide a useful direction in the SPS field and serve as a milestone for future Mg-based SPS manufacturing.

Hydrothermal treatment of pearl millet grains:Effects on nutritional composition,antinutrients and flour properties

Pearl millet(Pennisetum glaucum)is one of the major millets with high nutritional properties.This crop exhibits exceptional resilience to drought and high temperatures.However,the processing of pearl millet poses a significant challenge due to its high lipid content,enzyme activity,and presence of antinutrients.Consequently,it becomes imperative to enhance the quality and prolong the shelf life of pearl millet flour by employing suitable technologies.Hydrothermal treatment in the food industry has long been seen as promising due to its potential to reduce microbial load,inactivate enzymes,and improve nutrient retention.This study aims to investigate the effects of hydrothermal treatment on the quality characteristics of pearl millet.The independent variables of the study were soaking temperature(35,45,55℃),soaking time(2,3,4 h),and steaming time(5,10,15 min).Treatment conditions had a statistically significant effect on nutrient retention.Major antinutrients like tannins and phytates were reduced by 0.99% to 5.94% and 0.36% to 6.00%,respectively,after the treatment.Lipase activity decreased significantly up to 10% with the treatment conditions.The findings of this study could potentially encourage the use of pearl millet flour in the production of various food items and promote the application of hydrothermal treatment in the field of food processing.

Syntheses,crystal structures,and catalytic properties of three zinc(Ⅱ),cobalt(Ⅱ)and nickel(Ⅱ)coordination polymers constructed from 5⁃(4⁃carboxyphenoxy)nicotinic acid

Three zinc(Ⅱ),cobalt(Ⅱ),and nickel(Ⅱ)coordination polymers,namely[Zn(μ^(3-)cpna)(μ-dpea)_(0.5)]_(n)(1),[Co(μ^(3-)cpna)(μ-dpey)_(0.5)]_(n)(2),and[Ni(μ^(3-)cpna)(μ-dpey)_(0.5)(H_(2)O)]_(n)(3),have been constructed hydrothermally using H_(2)cpna(5-(4-carboxyphenoxy)nicotinic acid),dpea(1,2-di(4-pyridyl)ethane),dpey(1,2-di(4-pyridyl)ethylene),and zinc,cobalt,and nickel chlorides at 160℃.The products were isolated as stable crystalline solids and were characterized by IR spectra,elemental analyses,thermogravimetric analyses,and single-crystal X-ray diffraction analyses.Single-crystal X-ray diffraction analyses revealed that three compounds crystallize in the triclinic system,space group P1.Compounds 1-3 show 2D layer structures.The catalytic activities in the Knoevenagel condensation reaction of these compounds were investigated.Compounds 1 and 2 exhibit effective catalytic activities in the Knoevenagel condensa-tion reaction at room temperature.For this reaction,various parameters were optimized,followed by the investiga-tion of the substrate scope.CCDC:2335676,1;2335677,2;2335678,3.

Transformation of long-period stacking ordered structures in Mg-Gd-Y-Zn alloys upon synergistic characterization of first-principles calculation and experiment and its effects on mechanical properties

Based on experiments and first-principles calculations,the microstructures and mechanical properties of as-cast and solution treated Mg-10Gd-4Y-xZn-0.6Zr(x=0,1,2,wt.%)alloys are investigated.The transformation process of long-period stacking ordered(LPSO)structure during solidification and heat treatment and its effect on the mechanical properties of experimental alloys are discussed.Results reveal that the stacking faults and 18R LPSO phases appear in the as-cast Mg-10Gd-4Y-1Zn-0.6Zr and Mg-10Gd-4Y-2Zn-0.6Zr alloys,respectively.After solution treatment,the stacking faults and 18R LPSO phase transform into 14H LPSO phase.The Enthalpies of formation and reaction energy of 14H and 18R LPSO are calculated based on first-principles.Results show that the alloying ability of 18R is stronger than that of 14H.The reaction energies show that the 14H LPSO phase is more stable than the 18R LPSO.The elastic properties of the 14H and 18R LPSO phases are also evaluated by first-principles calculations,and the results are in good agreement with the experimental results.The precipitation of LPSO phase improves the tensile strength,yield strength and elongation of the alloy.After solution treatment,the Mg-10Gd-4Y-2Zn-0.6Zr alloy has the best mechanical properties,and its ultimate tensile strength and yield strength are 278.7 MPa and 196.4 MPa,respectively.The elongation of Mg-10Gd-4Y-2Zn-0.6Zr reaches 15.1,which is higher than that of Mg-10Gd-4Y0.6Zr alloy.The improving mechanism of elastic modulus by the LPSO phases and the influence on the alloy mechanical properties are also analyzed.

Effect of sodium starch octenyl succinate-based Pickering emulsion on the physicochemical properties of hairtail myofibrillar protein gel subjected to multiple freeze-thaw cycles

A Pickering emulsion based on sodium starch octenyl succinate(SSOS)was prepared and its effects on the physicochemical properties of hairtail myofibrillar protein gels(MPGs)subjected to multiple freeze-thaw(F-T)cycles were investigated.The whiteness,water-holding capacity,storage modulus(G')and texture properties of the MPGs were significantly improved by adding 1%-2%Pickering emulsion(P<0.05).Meanwhile,Raman spectral analysis demonstrated that Pickering emulsion promoted the transformation of secondary structure,enhanced hydrogen bonds and hydrophobic interactions,and promoted the transition of disulfide bond conformation from g-g-g to g-g-t and t-g-t.At an emulsion concentration of 2%,theα-helix content decreased by 10.37%,while theβ-sheet content increased by 7.94%,compared to the control.After F-T cycles,the structure of the MPGs was destroyed,with an increase in hardness and a decrease in whiteness and water-holding capacity,however,the quality degradation of MPGs was reduced with 1%-2%Pickering emulsion.These findings demonstrated that SSOS-Pickering emulsions,as potential fat substitutes,can enhance the gel properties and the F-T stability of MPGs.