Al/Hf ratio-dependent mechanisms of microstructure and mechanical property of nearly fully dense Al—Hf reactive material

This study proposed three types of Al—Hf reactive materials with particle size ratios(a),which were almost completely dense(porosity of<5.40%)owing to their preparation using hot-pressing technology.Microstructure characteristics and phase composition were analyzed,and the influence of particle size ratios on dynamic mechanical behavior and damage mechanism were investigated.The prepared sample with a=0.1 exhibited continuous wrapping of the Hf phase by the Al phase.Hf—Hf contact(continuous Hf phase)within the sample gradually increased with increasing a,and a small amount of fine Hf appeared for the sample with a=1.The reactive materials exhibited clear strain-rate sensitivity,with flow stressσ0.05and failure strainεfincreasing approximately linearly with increasing strain rate.ε.It is found that the plastic deformation of the material increased with increasing strain rate.As a increased from 0.1 to 1,the flow stress gradually increased.Impact failure of the material was dominated by ductile fracture with a large Al phase plastic deformation band for lower a,while brittle fracture with crushed Hf particles occurred at higher a.Finally,a constitutive model based on BP neural network was proposed to describe the stress-strain relationships of the materials,with an average relative error of 2.22%.

Computational investigation on the molecular structure and chemical reactivity of a traditional Chinese medicine extract MK-1 molecule

MK-1 molecule(C_(16)H_(16)O_(2)),the simplest structure of vitamin K(VK)compound family,is an extract from traditional Chinese medicine Cymbopogon distans(Nees ex Steud.)Wats(Chinese name YunXiangCao),which has attracted a great deal of attention in recent years due to its antiasthmatic,antitussives and expectorant effects.To investigate the molecular structure and chemical reactivity of MK-1 molecule,computational investigations on six conformational minima structures were carried out at the MP2/6-311++G(2d,2p)level of theory.Several local reactivity descriptors including condensed Fukui function,average local ionization energy,and molecular electrostatic potential on each individual atom were determined to predict the intrinsic reactivity of MK-1 molecule.

Enhanced structural damage behavior of liquid-filled tank by reactive material projectile impact

A series of ballistic experiments were performed to investigate the damage behavior of high velocity reactive material projectiles(RMPs) impacting liquid-filled tanks,and the corresponding hydrodynamic ram(HRAM) was studied in detail.PTFE/Al/W RMPs with steel-like and aluminum-like densities were prepared by a pressing/sintering process.The projectiles impacted a liquid-filled steel tank with front aluminum panel at approximately 1250 m/s.The corresponding cavity evolution characteristics and HRAM pressure were recorded by high-speed camera and pressure acquisition system,and further compared to those of steel and aluminum projectiles.Significantly different from the conical cavity formed by the inert metal projectile,the cavity formed by the RMP appeared as an ellipsoid with a conical front.The RMPs were demonstrated to enhance the radial growth velocity of cavity,the global HRAM pressure amplitude and the front panel damage,indicating the enhanced HRAM and structural damage behavior.Furthermore,combining the impact-induced fragmentation and deflagration characteristics,the cavity evolution of RMPs under the combined effect of kinetic energy impact and chemical energy release was analyzed.The mechanism of enhanced HRAM pressure induced by the RMPs was further revealed based on the theoretical model of the initial impact wave and the impulse analysis.Finally,the linear correlation between the deformation-thickness ratio and the non-dimensional impulse for the front panel was obtained and analyzed.It was determined that the enhanced near-field impulse induced by the RMPs was the dominant reason for the enhanced structural damage behavior.

Quantitative Structure-activity Relationship Models of Monomer Reactivity

The reactivity parameters,Q and e,in the Q-e scheme reflect the reactivities of a monomer(or a radical)in free-radical copolymerizations.By applying multiple linear regression(MLR)analysis,the optimal quantitative structure-activity relationship(QSAR)model for the reactivity parameter lnQ was developed based on five descriptors(NAF,NOF,EαLUMO,EβHOMO,and EβLUMO)and 69 monomers with the root mean square(rms)error of 0.61.The optimal MLR model of the parameter e obtained from five descriptors(TOcl,NpN,NSO,EαHOMO and DH)and 68 monomers produced rms error of 0.42.Compared with previous models,the two optimal MLR models in this paper show satisfactory statistical characteristics.The feasibility of combining 2D descriptors obtained from the monomers and 3D descriptors calculated from the radical structures(formed from monomers+H )to predict parameters Q and e has been demonstrated.

Modulating the Electronic Structures of Single-walled Carbon Nanotubes by Filling with Electron Acceptors and the Effect on Their Reactivity with Aryl Diazonium Salts

The electronic structures of single-walled carbon nanotubes （SWCNTs） were modulated by filling with tetracyanoquinodimethane （TCNQ）, a strong electron acceptor. The structures of TCNQ-filled SWCNTs were checked by X-ray diffraction analysis, high-resolution transmission electron microscopy and Raman spectroscopy. Optical absorption spectroscopy demonstrated an enhanced reactivity between aryl diazonium and semiconducting SWCNTs.

Characteristics of reactivity and structures of palm kernel shell (PKS) biochar during CO_2/H_2O mixture gasification

Palm kernel shell(PKS)biochars with different levels of carbon conversion were initially prepared using a tube furnace,after which the reactivity of each sample was assessed with a thermogravimetric analyzer under a CO_2 atmosphere.The pore structure and carbon ordering of each biochar also examined,employing a surface area analyzer and a Raman spectroscopy.Thermogravimetric results showed that the gasification index R_sof the PKS biochar decreased from 0.0305 min^(-1) at carbon conversion(x)=20% to 0.0278 min^(-1)at x=40%.The expansion of micropores was the dominant process during the pore structure evolution,ad mesopores with sizes ranging from 6 to 20,48 to 50 nm were primarily generated during gasification under a CO_2/H_2O mixture.The proportion of amorphous carbon in the PKS biochar decreased significantly as x increased,suggesting that the proportion of ordered carbon was increased during the CO_2/H_2O mixed gasification.A significantly reduced total reaction time was observed when employing a CO_2/intermittent H_2O process along with an 83.46% reduction in the steam feed,compared with the amount required using a CO_2/H_2O atmosphere.

Reactivity of Fe3(CO)(12) with Alkynes R-C≡C-R＇： Syntheses and Crystal Structures of Substituted Cyclic Ketones and Carbonyl Iron Complexes

The reactivity of carbonyl iron cluster with alkynes has been studied by the thermal reaction of Fe_3（CO）_（12） with R-C≡C-R＇（R = Fc（Ferrocenyl）; R′ = Ph（Phenyl）, Fc, H）. The hexacarbonyldiiron cluster with ferracyclopentadiene ring（μ_2, η~4-C_4Ph_4）Fe_2（CO）_6（1） and one tetraphenyl substituted cyclopentadienone（Ph_4C_4CO）（2） were simultaneously obtained by the reaction of Fe_3（CO）_（12） with alkyne（Ph-C≡C-Ph）. Only one ferrole cluster（μ_2, η~4-C_4Fc_2H_2）Fe_2（CO）_6（3） was separated by using Fc-C≡C-H as alkyne. One tri-carbonyl iron complex（η~4-C_4Fc_4CO）Fe（CO）_3（4） and an unexpected new cyclic ketone compound 2,2,4,5-tetraferrocenylcyclopenta-4-en-1,3-di-one [Fc_4C_3（CO）_2]（5） were obtained by using Fc-C≡C-Fc as alkyne. A new complex（η4-2,4-diphenyl-3,5-diferrocenylcyclopenta-2,4-dien-1-one）-tricarbonyl iron（η~4-C_4Ph_2Fc_2CO）Fe（CO）_3（6） was synthesized by the reaction of Fe_3（CO）_（12） with Fc-C≡C-Ph. The structures of compounds 1~6 were determined by X-ray single-crystal diffraction and spectroscopic characterization. The crystal structures of two new compounds 5 and 6 were analyzed. Our experimental results reveal the structural models of the reaction products are affected by the kinds of substituents from alkynes R-C≡C-R′.

A theoretical study on the molecular structure and chemical reactivity of traditional Chinese medicine extract isopimpinellin

Isopimpinellin(C13H10O5),alternative name 5,8-dimethoxypsoralen,is one of the furocoumarin compounds.This traditional Chinese medicine extract has attracted a great deal of attention in recent years due to its pharmacological properties,especially its antifungal effect.The main purpose of this study was to study the molecular structure and chemical reactivity of isopimpinellin using the density functional theory method.To understand and interpret the reactivity of isopimpinellin,various chemical reactivity descriptors such as chemical potential(μ),electronegativity(χ),chemical hardness(η)and electrophilicity(ω)and local reactivity index condensed Fukui function(fi(r))have been calculated with five hybrid functionals PBE1PBE,MPW1PW91,B3LYP,X3LYP and B3PW91.These chemical reactivity descriptors indicate that the isopimpinellin molecule has a good antioxidant activity,which could be one of the reasons for its action as an effective antifungal drug.The condensed Fukui functions of isopimpinellin molecule provide a complete scheme of chemical reactivity of one molecule.

Application of PCA and HCA to the Structure-Activity Relationship Study of Fluoroquinolones

用密度泛函理论计算了12种具有抗肺炎链球菌的氟诺喹酮类药物分子的分子特性.利用主成分分析和分层聚类分析方法来简化氟诺喹酮类药物数据库的维数.主成分分析法表明,变量 E_(LUMO)、 Q_3、Q_5、Q_A、lgP、MR、VOL、ΔE_(HL)能够有效地对抗肺炎链球菌的氟诺喹酮类药物进行分类.分层聚类方法的结果和主成分分析方法的结果一致.这表明两种方法都能够对新的具有抗肺炎链球菌的氟诺喹酮类药物的分类提供一个可信的规律.利用主成分分析法和分层聚类分析法对其他6个氟诺喹酮类药物分子进行分析,结果都表明有两个药物分子具有较强的抗肺炎链球菌活性.此结果和临床结果相吻合.

Tension-compression asymmetry and corresponding deformation mechanism in ZA21 magnesium bars with bimodal structure

We investigated the asymmetric tension-compression(T-C)behavior of ZA21 bars with bimodal and uniform structures through axial tension and compression tests.The results show that the yield strengths of bars having bimodal structure are 206.42 and 140.28 MPa under tension and compression,respectively,which are higher than those of bars having uniform structure with tensile and compressive yield strength of 183.71 and 102.86 MPa,respectively.Prismatic slip and extension twinning under tension and basal slip and extension twinning under compression dominate the yield behavior and induce the T-C asymmetry.However,due to the basal slip activated in fine grains under tension and the inhibition of extension twinning by fine grains under compression,the bimodal structure possesses a lower T-C asymmetry(0.68)compared to the uniform structure(0.56).Multiple extension twins occur during deformation,and the selection of twin variants depends on the Schmid factor of the six variants activated by parent grains.Furthermore,the strengthening effect of the bimodal structure depends on the grain size and the ratio of coarse and fine grains.

Stand structure and height-diameter relationship of a degraded Populus euphratica forest in the lower reaches of the Tarim River, Northwest China

Understanding stand structure and height-diameter relationship of trees provides very useful information to establish appropriate countermeasures for sustainable management of endangered forests. Populus euphratica, a dominant tree species along the Tarim River watershed, plays an irreplaceable role in the sustainable development of regional ecology, economy and society. However, as the result of climate changes and human activities, the natural riparian ecosystems within the whole river basin were degraded enormously, particularly in the lower reaches of the river where about 320 km of the riparian forests were either highly degraded or dead. In this study, we presented one of the main criteria for the assessment of vitality of P. euphrafica forests by estimating the defoliation level, and analyzed forest structure and determined the height-diameter （height means the height of a tree and diameter means the diameter at breast height （DBH） of a tree） relationship of trees in different vitality classes （i.e. healthy, good, medium, senesced, dying, dead and fallen）. Trees classified as healthy and good ac- counted for approximately 40% of all sample trees, while slightly and highly degraded trees took up nearly 60% of total sample trees. The values of TH （tree height） and DBH ranged from 0-19 m and 0-125 cm, respectively. Trees more than 15 m in TH and 60 cm in DBH appeared sporadically. Trees in different vitality classes had different distribution patterns. Healthy trees were mainly composed more of relatively younger trees than of degraded tress. The height-diameter relationships differed greatly among tress in different vitality classes, with the coefficients ranging from 0.1653 to 0.6942. Correlation coefficients of TH and DBH in healthy and good trees were higher than those in trees of other vitality classes. The correlation between TH and DBH decreased with the decline of tree vitality. Our results suggested that it might be able to differentiate degraded P. euphratica trees from healthy trees by determining the height-diameter correlation coefficient, and the coefficient would be a new parameter for detecting degradation and assessing sustainable management of floodplain forests in arid regions. In addition, tree vitality should be taken into account to make an accurate height-diameter model for tree height prediction.

Molecular characteristics and structure–activity relationships of food-derived bioactive peptides

Peptides are functional active fragments of proteins which can provide nutrients needed for human growth and development,and they also have unique physiological activity characteristics relative to proteins.Bioactive peptides contain a great deal of development potential.More specifically,food-derived bioactive peptides have the advantages of a wide variety of sources,unique structures,high efficiency and safety,so they have broad development prospects.This review provides an overview of the current advances regarding the preparation,functional characteristics,and structure–activity relationships of food-derived bioactive peptides.Moreover,the prospects for the future development and application of food-derived bioactive peptides are discussed.This review may provide a better understanding of foodderived bioactive peptides,and some constructive inspirations for further research and applications in the food industry.

Improving the damage potential of W-Zr reactive structure material under extreme loading condition

Projectiles made of reactive structure materials(RSM)can damage the target with not only kinetic but also chemical energy,but the enhanced damage potential of RSM may become compromised if extreme loading condition disintegrates the projectile before the target is reached.In this work,a ductile coating of Ni was introduced to a tungsten-zirconium(W-Zr)alloy,a typical brittle RSM,to preserve the damage potential of the projectile.Detonation driving tests were carried out with X-ray photography and gunpowder deflagration driving tests were carried out with high-speed photography for the coated and uncoated RSM samples,respectively.The craters on the witness target were analyzed by scanning electron microscopy and X-ray diffraction.The Ni coating was found to effectively preserve the damage potential of the W-Zr alloy under extreme loading conditions,whereas the uncoated sample fractured and ignited before impacting the target in both detonation and deflagration driving.The crack propagation between the reactively brittle core and the ductile coating was analyzed based on the crack arrest theory to mechanistically demonstrate how the coating improves the structural integrity and preserves the damage potential of the projectile.Specifically,the Ni coating envelops theW-Zr core until the coated sphere penetrates the target,and the coating is then eroded and worn to release the reactive core for the projectile to damage the target more intensively.

Study on the Quantitative Structure-toxicity Relationships for the Selected Esters by Using Molecular Electronegativity Interaction Vector (MEIV)

The molecular electronegativity interaction vector （MEIV） was used to describe the molecular structure of 30 selected esters. Two excellent QSTR models were built up by using multiple linear regression （MLR） and partial least-squares regression （PLS）. The correlation coefficients （R） of the two models were 0.945 and 0.941, respectively. The models were evaluated by performing the cross validation with the leave-one-out （LOO） procedure. The cross-verification correlation coefficients （RCV） of the two models were 0.921 and 0.919, respectively. The results showed that the models constructed in this work could provide estimation stability and favorable predictive ability.

Analysis of genetic diversity and structure across a wide range of germplasm reveals genetic relationships among seventeen species of Malus Mill,native to China

China is a center of diversity for Malus Mill,with 27 native species including 21 wild species and six domesticated species.We applied a set of 19 simple sequence repeat markers to genotype 798 accessions of 17 species(12 wild species and five cultivated species)of Malus originating from 14 provinces in China.A total of 500 alleles were detected.Diversity statistics indicated a high level of genetic variation as quantified by the average values of the effective allele number(N_(e)).expected heterozygosity(H_(e)),and Shannon's Information Index(I)(10.309,0.886,and 2.545,respectively).Malus sieversii(MSR;H_(e)=0.814,I=2.041,N_(e)=6.054),M.baccata(MBB;H_(e)=0.848,/=2.350,N_(e)=8.652),M.toringoides(MTH;He=0.663,I=1.355,N_(e)=3.332),and M.hupehensis(MHR;H_(e)=0.539,I=0.912,N_(e)=0.579)showed a higher level of genetic diversity in this study than the previous studies.MSR and MBB contributed to the origin and evolution of some accessions of M.domestica subsp.chinensis(MDC).However,other accessions of MDC showed a closer genetic distance with MBB and cultivated species,especially M.robusta(MRB),M.asiatica(MAN),and M.prunifolia(MPB).Not all accessions of MDC were descended from MSR in Xinjiang Uygur Autonomous Region of China.This research provides novel insights into the genetic relationships of Malus native to China,which will be useful for genetic association studies,germplasm conservation,and breeding programs.

Studies on a Novel Characteristic Atom-pair Holographic Code Applied to Quantitative Structure-chromatographic Retention Relationship of Organic Compounds

6 Atomic fragment types of organic compound have been defined, and the multilevel atom-pair frequency matrix has been constructed according to the occurrence number in pairs of atomic fragments with different bond lengths in the molecule. On the basis of them, a novel molecular coding technique： characteristic atom-pair holographic code （CAHC）, is obtained. To some extent, this method exhibits a large number of benefits at the same time. For example, it can calculate 2D molecular topological descriptor easily, operate without difficulty and possess definite physicochemical meaning of 3D molecular structural characterization methods, and may fetch the complicated information of molecule, etc. Therefore, it is appropriate for the study on quantitative structure-property/activity relationship （QSPR/QSAR） of medicines and biological molecules. We attempt in this paper to utilize the method of CAHC to the quantitative prediction of reversed-phase liquid chromatogram （RPLC） retention data of 33 purine derivatives and 24 steroids. The fitting multiple correlation coefficient R2, cross-validated multiple correlation coefficient Q2 and predicted ability Q^2 pred over test set＇s samples of obtained partial least-square （PLS） regression model are respectively 0.990, 0.893 and 0.977, 0.897, 0.941.

Quantitative structure-activity relationship study on the biodegradation of acid dyestuffs

Quantitative structure-biodegradability relationships （QSBRs） were established to develop predictive models and mechanistic explanations for acid dyestuffs as well as biological activities. With a total of four descriptors, molecular weight （MW）, energies of the highest occupied molecular orbital （EHOMO）, the lowest unoccupied molecular orbital （ELUMO）, and the excited state （EES）, calculated using quantum chemical semi-empirical methodology, a series of models were analyzed between the dye biodegradability and each descriptor. Results showed that EHOMO and Mw were the dominant parameters controlling the biodegradability of acid dyes. A statistically robust QSBR model was developed for all studied dyes, with the combined application of EHOMO and Mw. The calculated biodegradations fitted well with the experimental data monitored in a facultative-aerobic process, indicative of the reliable prediction and mechanistic character of the developed model.

Pore-throat structure characteristics and its impact on the porosity and permeability relationship of Carboniferous carbonate reservoirs in eastern edge of Pre-Caspian Basin

Carboniferous carbonate reservoirs at the eastern edge of the Pre-Caspian Basin have undergone complex sedimentation,diagenesis and tectonism processes,and developed various reservoir space types of pores,cavities and fractures with complicated combination patterns which create intricate pore-throats structure.The complex pore-throat structure leads to the complex porosity-permeability relationship,bringing great challenges for classification and evaluation of reservoirs and efficient development.Based on the comprehensive analysis on cores,thin sections,SEM,mercury intrusion,routine core analysis and various tests,this paper systematically investigated the features and main controlling factors of pore-throats structure and its impact on the porosity-permeability relationship of the four reservoir types which were pore-cavity-fracture,pore-cavity,pore-fracture and pore,and three progresses are made.(1)A set of classification and descriptive approach for pore-throat structure of Carboniferous carbonate reservoirs applied to the eastern edge of the Pre-Caspian Basin was established.Four types of pore-throat structures were developed which were wide multimodal mode,wide bimodal mode,centralized unimodal mode and asymmetry bimodal mode,respectively.The discriminant index of pore-throat structure was proposed,realizing the quantitative characterization of pore-throat structure types.(2)The microscopic heterogeneity of pore reservoir was the strongest and four types of pore-throat structures were all developed.The pore-fracture and pore-cavity-fracture reservoirs took the second place,and the microscopic heterogeneity of pore-cavity reservoir was the weakest.It was revealed that the main controlling factor of pore-throat structure was the combination patterns of reservoir space types formed by sedimentation,diagenesis and tectonism.(3)It was revealed that the development of various pore-throat structure types was the important factor affecting poroperm relationship of reservoirs.The calculation accuracy of permeability of reservoirs can be improved remarkably by subdividing the pore-throat structure types.This study deepens the understanding of pore-throat structure of complicated carbonate reservoirs,and is conducive to classification and evaluation,establishment of precise porosity-permeability relationship and highly efficient development of carbonate reservoirs.

Structure-Property Relationships and Models of Controlled Drug Delivery of Biodegradable Poly (D, L-lactic acid) Microspheres

An oil-in-water (O/W) solvent evaporation method was used to prepare biodegradable microspheresbased on poly(D,L-lactic acid) (PLA). Nifedipine, a hydrophobic drug, was chosen as a model molecule in the studyof drug entrapment and release. Effect of preparation conditions on the size, morphology, drug loading, and releaseprofiles of micropheres was investigated. Based on in vitro release experimental findings, a diffusion/dissolutionmodel was presented for quantitative description of the resulting release behaviors and drug release kinetics fromPLA microspheres analyzed. The mathematical models were used to predict the effect of microstructure on theresulting drug release. It provided an approach to determine the suitable structure parameters for microspheres toachieve desired drug release behaviors.