Application of SSA thermal fractionation and X‐ray diffraction to elucidate comonomer inclusion or exclusion from the crystalline phases in poly(butylene succinate‐ran‐butylene azelate) random copolymers

Poly(butylene succinate‐ran‐butylene azelate) random copolyesters were thermally fractionated by successive self‐nucleation and annealing (SSA). The samples before and after SSA were analyzed by differential scanning calorimetry (DSC) and X‐ray diffraction (WAXS and SAXS). WAXS results indicate that a small degree of comonomer inclusion is present in the crystalline phases that are formed in the copolymers depending on composition: a PBS‐like unit cell or/and a PBAz‐like unit cell, thus confirming the isodimorphic behavior of the samples. SSA on the other hand demonstrated that the degree of comonomer exclusion during crystallization is far larger than comonomer inclusion, as judged by the increase in fractionation degree with compositions leading to the pseudo‐eutectic point. Furthermore, WAXS, SAXS, and SSA results show that the isodimorphic behavior is not highly dependent on kinetic factors, as the degree of comonomer inclusion or exclusion in the samples was not significantly altered by SSA thermal fractionation, a thermal treatment that promotes annealing and molecular segregation of defects to the amorphous regions of the material. © 2016 Wiley Periodicals, Inc. J. Polym. Sci., Part B: Polym. Phys. 2016 , 54, 2346–2358     

Elastic stability and electronic structure of low energy tetragonal and monoclinic PdN2 and PtN2

This paper studies the elastic and electronic structure properties of two new low-energy structures of PdN2 and PtN2 by first-principles calculations.It finds that tetragonal and monoclinic structures are more stable than a pyrite one.The always positive eigenvalues of the elastic constant matrix confirm that both the tetragonal and monoclinic structures are elastically stable.The origin of the low bulk modulus of the two structures is discussed.The results of the calculated density of states show that both of the two low-energy structures are metallic.     

First-principles calculations for elastic properties of rutile TiO2 under pressure

This paper studies the equilibrium structure parameters and the dependences of the elastic properties on pressure for rutile TiO2 by using the Cambridge Serial Total Energy Package （CASTEP） program in the frame of density functional theory. The obtained equilibrium structure parameters, bulk modulus B0 and its pressure derivative B′0 are in good agreement with experiments and the theoretical results. The six independent elastic constants of rutile TiO2 under pressure are theoretically investigated for the first time. It is found that, as pressure increases, the elastic constants C11, C33, C66, C12 and C13 increase, The variation of elastic constant C44 is not obvious and the anisotropy will weaken.     

Separation of closely related structural isomers by inclusion complexation with tailor-made host compounds. Crystal structures of 2,2-di (p-hydroxyphenyl) propane and Its 1:1 complex withp-cresol

The crystal structures of the 2,2-di(p-hydroxyphenyl)propane host and its 1:1 adducts withm-andp-cresol guests have been studied. The preferential complexation of this host withp-cresol overm-cresol is related to the opposite trend exhibited by 1,1-di(p-hydroxyphenyl)cyclohexane; both hosts can separate effectively the two cresols from their liquid mixture by crystalline inclusion. A plausible explanation of the different inclusion features is provided by examining the intermolecular association in the corresponding solids. The analysed structures are stabilized by strong and continuous H-bonding between the constituent entities along two dimensions, and by weak van der Waals forces along the third axis. The p-cresol complex of the title host reveals a unique arrangement within and a more efficient packing of the layered structure, and thus represents a more stable and less soluble crystal lattice than itsm-cresol analog. Supplementary Data relating to this article are deposited with the British Library as Supplementary Publication No. SUP 82099 (8 pages).     

应变对层状锰系锂离子电池正极材料输出电压的影响

利用第一性原理方法系统研究了不同应 变模式对LiMnO₂和Li₂MnO₃输出电压的影响, 建立了输出电压与弹性常数及应变之间的关系. 发现所有应变对输出电压都是降低的, 且应变效应是各向异性的. 大部分的单轴应变5%时对输出电压的降低都小于0.1 V. 由于层状的电极材料层间的键合作用较弱, 且受脱锂后形成的锂空位影响较大, 当从锂层脱出锂时, 垂直于层方向的应变对输出电压影响较大; 而对Li₂MnO₃系统从过渡金属层中脱锂时, 平行于层的应变对输出电压影响更大. Li₂MnO₃骨架支撑的层状固溶体系中, 应变使高电压充电阶段的电压维持在截断电压之下, 并打开过渡金属层中锂的迁移通道, 产生较为持久的充电而可能获得较大的充电容量.     

Structure properties and Noether symmetries for super-long elastic slender rod

DNA is a nucleic acid molecule with double-helical structures that are special symmetrical structures attracting great attention of numerous researchers. The super-long elastic slender rod, an important structural model of DNA and other long-train molecules, is a useful tool in analysing the symmetrical properties and the stabilities of DNA. This paper studies the structural properties of a super-long elastic slender rod as a structural model of DNA by using Kirchhoff＇s analogue technique and presents the Noether symmetries of the model by using the method of infinitesimal transformation. Baaed on Kirchhoff＇s analogue it analyses the generalized Hamilton canonical equations. The infinitesimal transfornaationa with rcspect to the radial coordinnte, the gonarnlizod coordinates, and the Cluasi-momenta of 5he model are introduced. The Noether gymmetries and conserved qugntities of the model are obtained.     

几种三元过渡金属碳化物弹性及电子结构的第一性原理研究

基于密度泛函理论平面波方法研究了六方WC型Re_xW_1－xC(x=1, 0.25, 0.75, 0),Re_0.5Os_0.5C和Os_0.5W_0.5C的晶体结构、弹性和电子结构性质.研究发现Re_0.25W_0.75C晶体具有优异的弹性性能及稳定性,其剪切模量(312 GPa)超过了所有其他实验合成和     

An analytical poroelastic model for laboratorial mechanical testing of the articular cartilage (AC)

The articular cartilage (AC) can be seen as a biphasic poroelastic material. The cartilage deformation under compression mainly leads to an interstitial fluid flow in the porous solid phase. In this paper, an analytical poroelastic model for the AC under laboratorial mechanical testing is developed. The solutions of interstitial fluid pressure and velocity are obtained. The results show the following facts. (i) Both the pressure and fluid velocity amplitudes are proportional to the strain loading amplitude. (ii) Both the amplitudes of pore fluid pressure and velocity in the AC depend more on the loading amplitude than on the frequency. Thus, in order to obtain the considerable fluid stimulus for the AC cell responses, the most effective way is to increase the loading amplitude rather than the frequency. (iii) Both the interstitial fluid pressure and velocity are strongly affected by permeability variations. This model can be used in experimental tests of the parameters of AC or other poroelastic materials, and in research of mechanotransduction and injury mechanism involved interstitial fluid flow.     

CRACK INTERACTING WITH AN INDIVIDUAL INCLUSION BY THE FRACTURE CRITERION OF CONFIGURATIONAL FORCE

基于构型力概念提出一种可判断裂纹起裂以及裂纹扩展方向的新断裂准则.该准则假设当构型合力值达到一个临界值时裂纹开始扩展,而裂纹扩展的方向则为构型合力的矢量方向.基于此断裂准则,本文开发构型力的有限元计算方法,实现对裂纹扩展的数值模拟,并着重对工程中常见的含孔洞/夹杂结构的裂纹扩展问题展开研究.研究结果表明,基于构型力的裂纹扩展准则可以很好地预测裂纹与孔/夹杂的干涉作用,其数值模拟结果与实验结果相符,从而验证了该裂纹扩展模拟方法的有效性.通过对裂纹和夹杂（圆孔、软夹杂、硬夹杂）干涉问题的数值模拟表明,裂纹前端夹杂对裂纹的扩展具有重要影响.裂纹的扩展方向与裂纹和夹杂的相对位置、以及夹杂类型密切相关.软夹杂和圆孔会吸引裂纹向其扩展,而硬夹杂会排斥裂纹扩展,裂纹在扩展过程中会绕开硬夹杂.当裂纹与夹杂夹角较小时,夹杂对裂纹扩展的影响作用明显,当夹角较大时,夹杂对裂纹扩展的影响较小;特别当裂纹与夹杂夹角为45°时,软夹杂和圆孔可能会抑制裂纹的扩展,使裂纹扩展发生止裂.研究结果有助于认清含孔洞/夹杂结构中的裂纹扩展或止裂问题,对于工程中的断裂问题具有重要指导意义.     

Rolling contact of a rigid sphere/sliding of a spherical indenter upon a viscoelastic half-space containing an ellipsoidal inhomogeneity

In this paper, the frictionless rolling contact problem between a rigid sphere and a viscoelastic half-space containing one elastic inhomogeneity is solved. The problem is equivalent to the frictionless sliding of a spherical tip over a viscoelastic body. The inhomogeneity may be of spherical or ellipsoidal shape, the later being of any orientation relatively to the contact surface. The model presented here is three dimensional and based on semi-analytical methods. In order to take into account the viscoelastic aspect of the problem, contact equations are discretized in the spatial and temporal dimensions. The frictionless rolling of the sphere, assumed rigid here for the sake of simplicity, is taken into account by translating the subsurface viscoelastic fields related to the contact problem. Eshelby's formalism is applied at each step of the temporal discretization to account for the effect of the inhomogeneity on the contact pressure distribution, subsurface stresses, rolling friction and the resulting torque. A Conjugate Gradient Method and the Fast Fourier Transforms are used to reduce the computation cost. The model is validated by a finite element model of a rigid sphere rolling upon a homogeneous vciscoelastic half-space, as well as through comparison with reference solutions from the literature. A parametric analysis of the effect of elastic properties and geometrical features of the inhomogeneity is performed. Transient and steady-state solutions are obtained. Numerical results about the contact pressure distribution, the deformed surface geometry, the apparent friction coefficient as well as subsurface stresses are presented, with or without heterogeneous inclusion.