甲氧基多溴联苯醚色谱相对保留时间的QSRR研究

基于有机化合物定量结构与色谱相对保留时间的关系,对26个甲氧基多溴联苯醚化合物进行了B3LYP/6-31G*水平上的结构优化,并在优化结构基础上进行了分子连接性指数和量子化学结构参数的提取。应用SPSS统计软件对甲氧基多溴联苯醚化合物的色谱相对保留时间与分子连接性指数进行了多元线性回归(MLR)。结果表明,三阶类分子连接性指数可以很好地表达甲氧基多溴联苯醚化合物色谱相对保留时间与结构描述符之间的定量关系。用外部测试集的方法对模型预测能力进行了验证,结果表明:所建立的QSRR模型具有较强的稳健性和预测能力。     

Dendronized Hyperbranched Macromolecules: Soft Matter with a Novel Type of Segmental Distribution

Dendronization of a hyperbranched polyester with different generation dendrons leads to pseudo‐dendritic structures. The hyperbranched core is modified by the divergent coupling of protected monomer units to the functional groups. Compared to dendrimers, the synthetic effort is significantly less, but the properties are very close to those of high‐generation dendrimers. The number of functional groups, molar mass, and rheology behavior even in the early generation (G1–G4) pseudo‐dendrimers strongly resembles the behavior of dendrimers in higher generations (G5–G8). Comparison of the segmental and internal structure with perfect dendrimers is performed using SANS, dynamic light scattering and viscosity analysis, microscopy and molecular dynamics simulation. The interpretation of the results reveals unique structural characteristics arising from lower segmental density of the core, which turns into a soft nano‐sphere with a smooth surface even in the first generation.     

A centrally cracked thin circular disk, Part I: 3D Elastic–plastic finite element analysis

A full field solution, based on small deformation, three-dimensional elastic–plastic finite element analysis of the centrally cracked thin disk under mode I loading has been performed. The solution for the stresses under small-scale yielding and lo!cally fully plastic state has been compared with the HRR plane stress solution. At the outside of the 3D zone, within a distance of rσ_o/J=18, HRR dominance is maintained in the presence of a significant amount of compressive stress along the crack flanks. Ahead of this region, the HRR field overestimate the stresses. These results demonstrate a completely reversed state of stress in the near crack front compared to that in the plane strain case. The combined effect of geometry and finite thickness of the specimen on elastic–plastic crack tip stress field has been explored. To the best of our knowledge, such an attempt in the published literature has not been made yet. For the qualitative assessment of the results some of the field parameters have been compared to the available experimental results of K, gives a fair estimate of the crack opening stress near the crack front at a distance of order 10⁻² in. On the basis of this analysis, the Linear Elastic Fracture Mechanics approach has been adopted in analyzing the fatigue crack extension experiments performed in the disk (Part II).     

缓变主流中三维气泡的非线性振动

空化现象和水下噪声机制与液体中气泡的动力学行为密切相关．在无粘势流的假定下，采用多参数摄动分析，研究了缓变主流中三维气泡的非线性体积模态振动．推导了关于缓变泡形展开的各阶扰动方程，获得了一阶振动的演化方程和一些特殊情况下的解析解；并采用高阶有限元离散的边界积分方程方法，对平面固壁和自由面附近三维气泡的固有频率进行了数值计算     

Anisotropic plasticity for sheet metals using the concept of combined isotropic-kinematic hardening

Hill's 1948 anisotropic theory of plasticity (Hill, R., 1948. A theory of yielding and plastic flow of anisotropic metals. Proc. Roy. Soc. London A193, 281–297) is extended to include the concept of combined isotropic-kinematic hardening, and the objective of this paper is to validate the model so that it may be useful for analyses of sheet metal forming. Isotropic hardening and kinematic hardening may be experimentally observed in sheet metals, if yielding is defined by the proportional limit or by a small proof strain. In this paper, a single exponential term is used to describe isotropic hardening and Prager's linear kinematic hardening rule is applied for simplicity. It is shown that this model can satisfactorily describe both the yield stress and the plastic strain ratio, the R-ratio, observed in tension test of specimens cut at various angles measured from the rolling direction of the sheet. Kinematic hardening leads to a gradual change in the direction of the plastic strain increment, as the axial strain increases in the tension test; while in the traditional approach for sheet metal, this direction does not change due to the use of isotropic hardening.     

对动力修正方法SDM3.0的探讨与改进

本文运用理论分析、实验与计算的结果对引进的美国SMS公司的结构动力修正软件SDM3.0作了比较详细的探讨,指出了SDM3.0的优点、局限性与使用范围.提出了改进这一软件的方法,研制了相应的软件.结果表明:改进后的方法及相应的软件是有效和成功的.     

临界空穴扩张比准则的适用性

用新研制成的DE36平台钢制的轴对称和平面应变试样,进一步考察了临界空穴扩张比V_(Gi)准则[1]、[2]、[3]的适用性。实验和大应变有限元理论计算结果表明,V_(Gi)准则适用于所研究材料。文中指出,按V_(Gi)准则可根据试样或构件材料中V_G的发展变化来预起裂位置。     

可可西里-金沙江地震带震级频度关系及其参数的相关性分析

本文通过可可西里-金沙江地震带震级频度关系的确定及其参数b值与a值、ν值(地震年平均发生率)和Mmax(最大震级a/b)之间的相关性分析, 以说明地震危险性概率分析中的地震活动性参数ν值与b值也应有某种相关性。当地震带未来一定时期内地震活动震级上限Muz和b值被确定后, 未来地震活动的ν值的取值范围似将受到一定的限制。如假设可可西里-金沙江地震带的Muz为8级, b值为0.73后, 相应的ν值若取13.943, 可能偏小。     

长方体的热爆炸临界参数估计

本文给出了各侧面散热条件不同情况下的长方体反应系统临界F-K点火参数估计公式,并用已有的研究结果做了比较,表明该公式给出了较好的临界参数估计值。     

On the use of negative penalty parameters in aeroelastic divergence analysis of lifting surfaces

This paper shows that a numerical modelling method in which constraints are replaced with positive and negative penalty functions, which may be regarded as artificial elastic restraints of positive and negative stiffness, may be safely used to determine the critical speed associated with aeroelastic divergence. The critical speeds of a beam with restraints of positive and negative stiffness are found to converge to that of the constrained system, from below if the stiffness is positive and from above otherwise. A uniform Euler–Bernoulli beam clamped at the rear end is analysed using an artificial restraint to enforce the constraint of zero rotation at the clamp, and the results are compared with the exact critical speed of the constrained system obtained analytically. The paper shows that, contrary to common belief that the penalty parameter must be positive, the inclusion of a negative penalty parameter enables the determination of errors due to violation of the constraints.