Study of structure-property relationship of semiconductor nanomaterials by off-axis electron holography

As the scaling down of semiconductor devices, it would be necessary to discover the structure-property relationship of semiconductor nanomaterials at nanometer scale. In this review, the quantitative characterization technique off-axis electron holography is introduced in details, followed by its applications in various semiconductor nanomaterials including group IV, compound and two-dimensional semiconductor nanostructures in static states as well as under various stimuli. The advantages and disadvantages of off-axis electron holography in material analysis are discussed, the challenges facing in-situ electron holographic study of semiconductor devices at working conditions are presented, and all the possible influencing factors need to be considered to achieve the final goal of fulfilling quantitative characterization of the structure-property relationship of semiconductor devices at their working conditions.

Quantitative Structure-Property Relationship on Prediction of Surface Tension of Nonionic Surfactants

A quantitative structure-property relationship (QSPR) study has been made for the prediction of the surface tension of nonionic surfactants in aqueous solution. The regressed model includes a topological descriptor, the Kier & Hall index of zero order (KH0) of the hydrophobic segment of surfactant and a quantum chemical one, the heat of formation (fHD) of surfactant molecules. The established general QSPR between the surface tension and the descriptors produces a correlation coefficient of multiple determination, 2r=0.9877, for 30 studied nonionic surfactants.

Polyimide structure-Property Relationships I. Polyimide Properties υs Dianhydride Configuration

X-ray crystal structures of 2,2',3,3'-and 3, 3',4,4'-biphenyltetracarboxylic dianhydride (2,2',3,3'- and 3,3',4,4'-BPDA) were determined. The dianhydride isomers have different symmetry caused by difference in two anhydride group positions and the dihedral angles between the two phenyl rings are 62.9°for 2,2',3,3',-BPDA and 0°for 3,3',4,4'-BPDA respectively. The polyimides from 2,2',3,3'-BPDA exhibit enhanced solubility, higher thermal stability, and higher glasstransition temperature (Tg) compared with those from 3,3',4,4'-BPDA.

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.

Estimation of surface tension of organic compounds using quantitative structure-property relationship

A novel quantitative structure-property relationship(QSPR) model for estimating the solution surface tension of 92 organic compounds at 20 °C was developed based on newly introduced atom-type topological indices.The data set contained non-polar and polar liquids,and saturated and unsaturated compounds.The regression analysis shows that excellent result is obtained with multiple linear regression.The predictive power of the proposed model was discussed using the leave-one-out(LOO) cross-validated(CV) method.The correlation coefficient(R) and the leave-one-out cross-validation correlation coefficient(RCV) of multiple linear regression model are 0.991 4 and 0.991 3,respectively.The new model gives the average absolute relative deviation of 1.81% for 92 substances.The result demonstrates that novel topological indices based on the equilibrium electro-negativity of atom and the relative bond length are useful model parameters for QSPR analysis of compounds.

Structure-property relationship on aggregation-induced emission properties of simple azine-based AIEgens and its application in metal ions detection

In recent twenty years,aggregation-induced emission(AIE),due to its excellent application prospect,has aroused widespread interests.The development of novel and easy to make AIE luminogens(AIEgens)is an attractive subject.For this purpose,it is very important to study the structure-property relationship of AIEgens.Because azine derivatives are easy to synthesis and some of them have nice AIE properties,herein,a series of azine derivatives(ADs)were employed as models to study the influence of different functional groups,electronic effects and structures on the AIE properties of azine derivatives.The AIE mechanism were studied by single crystal analysis,density functional theory(DFT)calculations and so on.The results indicated that the o-hydroxyl aryl substituted azine compounds could show good AIE properties.Meanwhile,the AIE properties of o-hydroxyl aryl substituted azine compounds were also influenced by the electronic effects of the aryl groups in the azine compounds.The o-hydroxyl groups could form intramolecular hydrogen bond with imine group,which play key role to restrict the intramolecular rotation of the aryl groups and act as base stone for the AIE process of this kind compounds.The HOMO-LUMO energy gaps of o-hydroxyl substituted azine are smaller than other homologous compounds,which is agree with the proposed AIE mechanism.Finally,thanks to the AIE properties,the o-hydroxy-substituted azines could be used as efficient Al^(3+)and Cu^(2+)fluorescent chemosensors in different conditions.In addition,test strips based on AD10 has been prepared,which can conveniently detect Cu^(2+)in industrial wastewater.This research supplied a way for the design of novel easy to make AIEgens through simple azine derivatives.

Structure-Property Relationship Analysis of D-Penicillamine-Derivedβ-Polythioesters with Varied Alkyl Side Groups

The ring-opening polymerization of heterocyclic monomers and the reversed ring-closing depolymerization of corresponding polymers with neutral thermodynamics are broadly explored to establish a circular economy of next-generation plastics.Polythioesters(PTEs),analogues of polyesters,are emerging materials for this purpose due to their high refractive index,high crystallinity,dynamic property and responsiveness.In this work,we synthesize and polymerize a series of D-penicillamine-derivedβ-thiolactones(NRPenTL)with varied side chain alkyl groups,and study the structure-property relationship of the resulting polymers.The obtained PTEs exhibit tunable glass transition temperature in a wide range of 130–50℃,and melting temperature of 90–105℃.In addition,copolymerizations of monomers with different side chains are effective in modulating material properties.The obtained homo and copolymers can be fully depolymerized to recycle monomers.This work provides a robust molecular platform and detailed structure-property relationship of PTEs with potential of achieving sustainable plastics.

What diameter?What height?Influence of measures of average tree size on area-based allometric volume relationships

Volume is an important attribute used in many forest management decisions.Data from 83 fixed-area plots located in central New Brunswick,Canada,are used to examine how different measures of stand-level diameter and height influence volume prediction using a stand-level variant of Honer's(1967)volume equation.When density was included in the models(Volume=f(Diameter,Height,Density))choice of diameter measure was more important than choice of height measure.When density was not included(Volume=f(Diameter,Height)),the opposite was true.For models with density included,moment-based estimators of stand diameter and height performed better than all other measures.For models without density,largest tree estimators of stand diameter and height performed better than other measures.The overall best equation used quadratic mean diameter,Lorey's height,and density(root mean square error=5.26 m^3·ha^(-1);1.9%relative error).The best equation without density used mean diameter of the largest trees needed to calculate a stand density index of 400 and the mean height of the tallest 400 trees per ha(root mean square error=32.08 m^(3)·ha^(-1);11.8%relative error).The results of this study have some important implications for height subsampling and LiDAR-derived forest inventory analyses.

Three anti-inflammatory polysaccharides from Lonicera japonica Thunb.:insights into the structure-function relationships

This study demonstrates the feasibility of producing three polysaccharides(neutral LJP-1,acidic LJP-2 and acidic LJP-3)with significant in vitro and in vivo anti-inflammatory activities from the flowers of Lonicera japonica.The three polysaccharides differed in chemical composition,molecular weight(Mw)distribution,glycosidic linkage pattern,functional groups and morphology.They exhibited excellent protective effects(in a dose-dependent manner)in lipopolysaccharide-injured RAW264.7 macrophages and Cu SO4-damaged zebrafish via reducing NO production and inhibiting the overexpressions of inflammation-related transcription factors,inflammatory proteins and cytokines in the NF-κB/MAPK signaling pathways.Their antiinflammatory effects varied owing to their different molecular characteristics and chemical compositions.Overall,LJP-2 at 400μg/m L was the most effective.LJP-2 consisted mainly of→5)-α-L-Araf(1→,→4)-α-LGalp A(1→and→2)-α-L-Rhap(1→residues with terminal T-β-D-Glcp.Thus,honeysuckle flowers are good sources of anti-inflammatory polysaccharides,and precise fractionation enables the production of potent antiinflammatory agents for the development of functional foods and healthcare products.

Relationship between Kawasaki disease and abdominal pain

This editorial presents an analysis of an article recently published in the World Journal of Clinical Cases.Kawasaki disease(KD)is a well-known pediatric vasculitis characterized by fever,rash,conjunctivitis,oral mucosal changes,and swelling of the extremities.This editorial aims to delve into the intricate relationship between KD and abdominal pain,drawing insights from recent research findings to provide a comprehensive understanding and potential avenues for future investigation.

Elucidating the structure-activity relationship of Cu-Ag bimetallic catalysts for electrochemical CO_(2) reduction

Developing bimetallic catalysts is an effective strategy for enhancing the activity and selectivity of electrochemical CO_(2) reduction reactions,where understanding the structure-activity relationship is essential for catalyst design.Herein,we prepared two Cu-Ag bimetallic catalysts with Ag nanoparticles attached to the top or the bottom of Cu nanowires.When tested in a flow cell,the Cu-Ag catalyst with Ag nanoparticles on the bottom achieved a faradaic efficiency of 54%for ethylene production,much higher than the catalyst with Ag nanoparticles on the top.The catalysts were further studied in the H-cell and zero-gap MEA cell.It was found that placing the two metals in the intensified reaction zone is crucial to triggering the tandem reaction of bimetallic catalysts.Our work elucidates the structure-activity relationship of bimetallic catalysts for CO_(2) reduction and demonstrates the importance of considering both catalyst structures and cell characteristics to achieve high activity and selectivity.

Floristic composition and edaphic relationships in ferruginous campo rupestre reference ecosystems

Land use change and occupation have led to modifications in the environment causing loss of biodiversity and ecosystem services throughout the planet.Some environments with high economic relevance,such as the ferruginous campo rupestre(rupestrian grassland known as Canga in Brazil),are even more susceptible to severe impacts due to their extreme habitat conditions and low resilience.The determination of reference ecosystems based on the intrinsic characteristics of the ecosystem is essential for conservation as well as to the implementation of ecological restoration.We proposed the reference ecosystem of the three main types of habitats of the ferruginous campo rupestre based on their floristic composition.We described the floristic composition of each habitat and evaluated the physicochemical properties of the soils and the relationship between plants and soils.All three habitats showed high diversity of plant species and many endemic species,such as Chamaecrista choriophylla,Cuphea pseudovaccinium,Lychnophora pinaster,and Vellozia subalata.The distribution of vegetation was strongly related with the edaphic characteristics,with a set of species more adapted to high concentration of base saturation,fine sand,organic carbon,and iron,while another set of species succeeded in more acidic soils with higher S and silt concentration.We provide support for the contention that the ferruginous campo rupestre is a mosaic of different habitats shaped by intrinsic local conditions.Failure to recognize the floristic composition of each particular habitat can lead to inappropriate restoration,increased habitat homogenization and increased loss of biodiversity and ecosystem services.This study also advances the knowledge base for building the reference ecosystem for the different types of ferruginous campo rupestre habitats,as well as a key database for highlighting those species contribute most to community assembly in this diverse and threatened tropical mountain ecosystem.

The Relationship between Father-Love Absence and Loneliness:Based on the Perspective of the Social Functionalist Theory and the Social Needs Theory

Fathers play an important role in adolescents’development,which is significant for their development and influences their mental health,including feeling of loneliness.However,the effects and mechanisms of father-love absence on individual loneliness are not clear.Based on the social functionalist theory and the social needs theory,this study examines the influence of individual fatherlove absence on loneliness and its underlying mechanisms.A questionnaire survey was administered to 319 junior high school students and 1,476 high school students.The results showed that adolescents with father-love absence had higher levels of loneliness,and that father-love absence affected loneliness levels through mediating pathways of individual gratitude,peer relationships,and gratitude to peer relationships.This study not only confirms the negative effects of father-love absence on adolescents’loneliness,but also explains the mediate roles of individual gratitude and peer relationships.It enriches the theoretical system related to family education and has important theoretical and practical implications for further interventions on adolescents’mental health from the perspective of fatherless parenting.

Different mechanisms underlie similar species-area relationships in two tropical archipelagoes

Despite much research in the field of island biogeography,mechanisms regulating insular diversity remain elusive.Here,we aim to explore mechanisms underlying plant species-area relationships in two tropical archipelagoes in the South China Sea.We found positive plant species-area relationships for both coral and continental archipelagoes.However,our results showed that different mechanisms contributed to similar plant species-area relationships between the two archipelagoes.For coral islands,soil nutrients and spatial distance among communities played major roles in shaping plant community structure and species diversity.By contrast,the direct effect of island area,and to a lesser extent,soil nutrients determined plant species richness on continental islands.Intriguingly,increasing soil nutrients availability(N,P,K)had opposite effects on plant diversity between the two archipelagoes.In summary,the habitat quality effect and dispersal limitation are important for regulating plant diversity on coral islands,whereas the passive sampling effect,and to a lesser extent,the habitat quality effect are important for regulating plant diversity on continental islands.More generally,our findings indicate that island plant species-area relationships are outcomes of the interplay of both niche and neutral processes,but the driving mechanisms behind these relationships depends on the type of islands.

A Large-Scale Group Decision Making Model Based on Trust Relationship and Social Network Updating

With the development of big data and social computing,large-scale group decisionmaking(LGDM)is nowmerging with social networks.Using social network analysis(SNA),this study proposes an LGDM consensus model that considers the trust relationship among decisionmakers(DMs).In the process of consensusmeasurement:the social network is constructed according to the social relationship among DMs,and the Louvain method is introduced to classify social networks to form subgroups.In this study,the weights of each decision maker and each subgroup are computed by comprehensive network weights and trust weights.In the process of consensus improvement:A feedback mechanism with four identification and two direction rules is designed to guide the consensus of the improvement process.Based on the trust relationship among DMs,the preferences are modified,and the corresponding social network is updated to accelerate the consensus.Compared with the previous research,the proposedmodel not only allows the subgroups to be reconstructed and updated during the adjustment process,but also improves the accuracy of the adjustment by the feedbackmechanism.Finally,an example analysis is conducted to verify the effectiveness and flexibility of the proposed method.Moreover,compared with previous studies,the superiority of the proposed method in solving the LGDM problem is highlighted.

Research on the Evaluation System of Community Daycare Center Planning and Implementation from the Perspective of Subject-Object Relationships

Through literature review,we found that evaluations of urban planning implementation often focus narrowly on either the subject(stakeholders)or the object(projects),while micro-level aspects such as site selection and construction are primarily considered within the context of planning implementation.There is insufficient research on the evaluation of implementation.Community daycare centers play a crucial role in the community home care model,yet there is relatively little research on their usage efficiency,satisfaction levels,and spatial evaluation of planning implementation.Based on the theoretical understanding of the human environment,including the subject,object,and their interactions,an evaluation system for the planning and implementation of community day care centers was constructed,incorporating subjective evaluation,objective evaluation,and comparative analysis.

Nonlinear Relationship and Its Evolutionary Trace between Node Degree and Average Path Length of China Aviation Network Based on Complex Network

In order to reveal the complex network characteristics and evolution principle of China aviation network,the relationship between the node degree and the average path length of China aviation network in 1988,1994,2001,2008 and 2015 was studied.According to the theory and method of complex network,the network system was constructed with the city where the airport was located as the network node and the airline as the edge of the network.On the basis of the statistical data,the node average path length of China aviation network in 1988,1994,2001,2008 and 2015 was calculated.Through regression analysis,it was found that the node degree had a logarithmic relationship with the average length of node path,and the two parameters of the logarithmic relationship had linear evolutionary trace.Key word:China aviation network,complex network,node degree,average length of node path,logarithmic relationship,evolutionary trace.

A computational toolbox for molecular property prediction based on quantum mechanics and quantitative structure-property relationship

Chemical industry is always seeking opportunities to efficiently and economically convert raw materials to commodity chemicals and higher value-added chemicalbased products.The life cycles of chemical products involve the procedures of conceptual product designs,experimental investigations,sustainable manufactures through appropriate chemical processes and waste disposals.During these periods,one of the most important keys is the molecular property prediction models associating molecular structures with product properties.In this paper,a framework combining quantum mechanics and quantitative structure-property relationship is established for fast molecular property predictions,such as activity coefficient,and so forth.The workflow of framework consists of three steps.In the first step,a database is created for collections of basic molecular information;in the second step,quantum mechanics-based calculations are performed to predict quantum mechanics-based/derived molecular properties(pseudo experimental data),which are stored in a database and further provided for the developments of quantitative structure-property relationship methods for fast predictions of properties in the third step.The whole framework has been carried out within a molecular property prediction toolbox.Two case studies highlighting different aspects of the toolbox involving the predictions of heats of reaction and solid-liquid phase equilibriums are presented.

Application of quantum chemical descriptors into quantitative structure-property relationship models for prediction of the photolysis half-life of PCBs in water

Quantitative structure-property relationship(QSPR)models were developed for prediction of photolysis half-life(t_(1/2))of polychlorinated biphenyls(PCBs)in water under ultraviolet(UV)radiation.Quantum chemical descriptors computed by the PM3 Hamiltonian software were used as independent variables.The cross-validated Q^(2)_(cum)value for the optimal QSPR model is 0.966,indicating good prediction capability for lg t_(1/2)values of PCBs in water.The QSPR results show that the largest negative atomic charge on a carbon atom(Q-C)and the standard heat of formation(ΔH_(f))have a dominant effect on t_(1/2)values of PCBs.Higher Q_(C)^(-)values or lowerΔHf values of the PCBs leads to higher lg t_(1/2)values.In addition,the lg t_(1/2)values of PCBs increase with the increase in the energy of the highest occupied molecular orbital values.Increasing the largest positive atomic charge on a chlorine atom and the most positive net atomic charge on a hydrogen atom in PCBs leads to the decrease of lg t_(1/2)values.

Prediction on Critical Micelle Concentration of Nonionic Surfactants in Aqueous Solution:Quantitative Structure-Property Relationship Approach

In order to predict the critical micelle concentration (cmc) of nonionic surfactants in aqueous solution,a quantitative structure-property relationship (QSPR) was found for 77 nonionic surfactants belonging to eight series. The best-regressed model contained four quantum-chemical descriptors,the heat of formation (ΔH),the molecular dipole moment (D),the energy of the lowest unoccupied molecular orbital (E_ LUMO ) and the energy of the highest occupied molecular orbital (E_ HOMO ) of the surfactant molecule; two constitutional descriptors,the molecular weight of surfactant (M) and the number of oxygen and nitrogen atoms (n_ ON ) of the hydrophilic fragment of surfactant molecule; and one topological descriptor,the Kier & Hall index of zero order (KH0) of the hydrophobic fragment of the surfactant. The established general QSPR between lg(cmc) and the descriptors produced a relevant coefficient of multiple determination:R 2=0.986. When cross terms were considered,the corresponding best model contained five descriptors E_ LUMO ,D,KH0,M and a cross term n_ ON ·KH0,which also produced the same coefficient as the seven-parameter model.