First principles calculations of relationship between the Cu surface states and relaxations

In this paper the relationship between the surface relaxations and the electron density distributions of surface states of Cu(100), Cu(110), and Cu(111) surfaces is obtained by first-principles calculations. The calculations indicate that relaxations mainly occur in the layers at which the surface states electrons are localized, and the magnitudes of the multilayer relaxations correspond to the difference of electron density of surface states between adjacent layers. The larger the interlayer relaxation is, the larger the difference of electron density of surface states between two layers is.     

Correlation of Two Coupled Particles in Viscoelastic Medium

Considering the viscoelastic memory effect, we study the correlated motion of two hydrodynamically coupled colloidal particles, each of which confined in a harmonic potential well, in a Kelvin-type and Maxwell-type viscoelastic medium. We find that viscoelastic relaxation plays a significant role in modifying the correlation, particularly the cross correlation. We also find that both the real and imaginary parts of the response function are significantly different from the viscous medium case. In particular there is a phase shift between the vanishing imaginary part and the maximal real part of the response function in a viscoelastic medium. In addition imaginary part of the cross correlation response function exhibits a net energy loss （gain） behavior when the elasticity parameter of the medium is larger （smaller） than the critical value for Kelvin （Maxwell） viscoelastic fluid. Some implication of our results and their connection with previous works are discussed.     

环烷烃及烷烃的折光指数与结构的关系研究

A new structure information autocorrelation topological index tX is designed and developed based on the vertex degree of molecular topology and autocorrelation function of mathematics. Quantitative structure property the relationships for estimating the refractive index of cycloalkane and alkane are set up based on multiple linear regression. The vertex degree is defined as βi .The structure information autocorrelation topological index tX is set up with the βi. The refractive index （nD）, for the 64 cycloalkanes, are correlated with this topological indices. The index, for the 27 alkanes, are also correlated with this topological indices. The calculated results showed that the calculated refractive index of cycloalkanes and alkanes are in good agreement with the experimental data, with the mean velative deviation 0.25%. With the established model, the refractive index of the other 5 alkanes are predicted.     

Investigation on gradient-dependent nonlocal constitutive models for elasto-plasticity coupled with damage

IntroductionIntheframeworkofconventionalplasticity ,materialinstabilityisoneoftheprincipalfactorsthatresultinginthestrainlocalizationphenomenon .Byusingtheterminology‘homogenized’ ,itisreferredtothefactthatinitialflawsandboundaryconditionsnecessarilyinduceanon_homogeneousstressstateinaspecimenduringtesting .Inparticularintheprocessofprogressivefailure ,theflawsandlocalstressconcentrationwillcausestronglyinhomogeneousdeformationofthespecimen[1,2 ].Asthedeformation_inducedfracture/damagephenom…     

计算多环苯型芳烃共振能的新方法—苯环计数(BRC)法

本文提出一个计算多环苯型烃共振能的新方法:简称BRC法。应用BRC法计算了48个稠环芳烃的的共振能。REBRC与SRT、HS—HMO、A—Ⅱ、SCF—MO等法计算的共振能之间都有良好的线性关系,相关系数分别为0.9961,0.9955,0.9940,0.9874。良好的线性关系也存在于REPEERC与UV吸收中的P带能     

超额吉布斯自由能–状态方程模型在含硫天然气中的应用研究

甲烷+硫化氢(CH₄+H₂S)体系汽液平衡(VLE)数据对酸性天然气脱硫具有重要意义，直接影响天然气脱硫的工艺设计。为了比较不同超额吉布斯自由能–状态方程(G^E-EoS)模型在再现甲烷–硫化氢体系相行为时的准确性，采用PR方程,从不同参考压力系下进行考虑，选择了Huron-Vidal (HV)、modified Huron-Vidal one-order (MHV1)、linear combination of Vidal and Michelson (LCVM)三种混合法则搭配Wilson、NRTL、UNIQUAC三种活度系数模型所组成9种GE-EoS模型，且将van der waals模型作为对比模型，探究了不同模型对二元混合物CH4+H2S的VLE数据的关联与预测上的表现，推荐PR+MHV1+UNIQUAC模型结合温度关联函数A+B×ln T来关联或预测二元混合物CH₄+H₂S在温度为273 K以下时的汽液相平衡相行为，为天然气脱硫工艺提供有效的参考。     

浙江梅山岛附近海域大型底栖动物和游泳动物的群落组成及其与环境因子的关系

2020年9月对梅山岛附近海域的大型底栖动物和游泳动物进行了定量调查,分析了梅山岛附近海域大型底栖动物和游泳动物的群落组成和数量特征,包括群落种类组成、丰度、生物量和优势种,并对大型底栖动物和游泳动物的群落组成、数量特征与水深、悬浮物、营养盐等重要环境因子进行了相关性分析.结果表明:梅山岛附近海域共有大型底栖动物5门16种,其中环节动物门5种、软体动物和节肢动物门各4种、棘皮动物门2种、脊索动物门1种;梅山岛附近海域大型底栖动物平均丰度为12.73 ind·m^-2,平均生物量为2.87 g·m^-2,其中纵肋织纹螺(Nassarius variciferus)为研究海域唯一的优势种.游泳动物共有55种,其中鱼类29种、甲壳动物23种、软体动物门中头足纲动物2种、腔肠动物1种;游泳动物在整个研究海域的尾数密度为24.77×10³ind·km^-2,重量密度为144.53 kg·km^-2;游泳动物优势种共9种,其中龙头鱼(Harpadon nehereus)的优势度最高,口虾蛄(Ora...     

关于Chow—Lai型加权和的强稳定性

在更一般的场合，讨论了Chow-Lai型加权的强稳定，矩和权函数之间的相互关系。在充分性结果中，对r.v.列不加任何相关性的限制，把必要性结果从独立列到推广到两两NQD列，所有的讨论都不要求同分布。     

水果番茄品种资源的农艺表型性状多样性分析

采用变异性分析、相关性分析和聚类分析等方法,对国内外17种水果番茄品种进行了物候期、叶、花、茎、果等28个农艺表型性状的调查测定、分类和评价.结果表明,17种水果番茄品种的农艺表型性状具有多样性,并且品种之间差异显著;品种间的农艺表型性状变异系数为10%～75%,其中叶和花的变异系数为10%～25%,果的变异系数为30%～75%;相关性分析发现,各品种间表型性状显著相关;采用聚类分析发现,在遗传距离为12处可以将17种水果番茄品种划分为4大类群.研究结果可为宁波地区水果番茄优质品种的推广种植提供参考.     

微米/纳米PMMA粉尘爆炸抑制过程中压力特性与热化学动力学的相关性

为了揭示微米/纳米PMMA (polymethyl methacrylate)粉尘爆炸的抑制机理，利用同步热分析仪和20 L爆炸试验装置，对微米/纳米PMMA粉尘在抑爆粉剂NaHCO₃干预下的热解动力学特性和爆炸特性展开了实验研究，分析了惰化爆炸混合体系的爆炸压力特性参数与热化学动力学参数的相关性，并探讨了基于热化学动力学的粉尘爆炸抑制机理。结果表明：NaHCO₃通过物理化学协同抑制作用影响了微米/纳米PMMA粉尘的热解及氧化进程，提高了爆炸混合体系的活化能，减弱了爆炸强度；且抑爆剂粒度越小、添加比例越大，爆炸混合体系的表观活化能越大；与最大爆炸压力相比较，最大爆炸压力上升速率对爆炸体系活化能的敏感度较高，而纳米PMMA粉尘对爆炸混合体系活化能的敏感度大于微米PMMA粉尘，抑爆效果也更显著。