双参数变形玻色湮没算符高次幂的本征态及其量子统计性质

本文构造了双参数变形玻色湮没算符高次幂a^'k(k≥3)的k个正交归一木征态的数学结构,发现它们能构成一个完备的Hilbert空间,并且讨论了它们的量子统计性质.     

提高热变形实验精度的两种方法

实验研究仍然是热变形研究，尤其机械热变形研究重要方法。机械热变形实验由于周期长、影响因素多，难于保证高精度。利用三维新型高精度多功能热变形实验装置，通过改进数据处理和对微小系统误差修正两种方法，实现提高实验效率和测量精度。这两种方法均来自实验。实例证明，其原理简单，易于操作，成本低廉。     

延性单晶非均匀变形的三维有限元模拟

对延性单晶在拉伸载荷作用下的应变局域化和颈缩等非均匀变形过程进行了三维有限元数值模拟。将相关晶体塑性本构模型及一种新的数值积分方法补充到ABAQUS6.1商用有限元软件中。该方法的特点是，利用晶体塑性的动力学方程，获得一个关于晶体弹性变形梯度的演化方程，采用半隐式积分方案进行求解。本文推导出一种新的应力变本构矩阵。按此方式更新本构矩阵，计算速度和计算稳定性大大提高。加载方式，边界条件和变形程度等因素影响着滑移系的启动状况，这是平面模型所不能预测的。本文利用三维有限元方法模拟了不同取向下滑移系的启动状况，全面地考虑了FCC单晶材料12个可能滑移系在变形过程中的启动状况，合理地模拟了FCC面心立方单晶沿不同取向加载时晶轴旋转导致的应变局域化和颈缩等非均匀变形过程。     

结构优化中处理约束的统一公式

本文将杆、膜结构优化设计中处理位移和应力约束的公式推广为后者适用于频率等多种约束以及梁、板等多种单元构成的混合结构的优化设计,数值例子表明公式具有较高的精度,从而提高了结构优化设计的效率,方便了程序的编制。     

加肋圆柱壳在轴压作用下的屈曲和后屈曲

本文讨论完善和非完善的,纵向加肋和正交加肋圆柱壳在轴压作用下的屈曲和后屈曲性态.依据文[1]提供的圆柱薄壳屈曲的边界层理论及其分析方法,给出了加肋圆柱壳在轴压作用下的屈曲和后屈曲理论分析.本文同时讨论肋骨与壳板材料不同时对加肋圆柱壳屈曲和后屈曲性态的影响.     

SPOT‐Ligand: Fast and effective structure‐based virtual screening by binding homology search according to ligand and receptor similarity

Structure‐based virtual screening usually involves docking of a library of chemical compounds onto the functional pocket of the target receptor so as to discover novel classes of ligands. However, the overall success rate remains low and screening a large library is computationally intensive. An alternative to this “ab initio” approach is virtual screening by binding homology search. In this approach, potential ligands are predicted based on similar interaction pairs (similarity in receptors and ligands). SPOT‐Ligand is an approach that integrates ligand similarity by Tanimoto coefficient and receptor similarity by protein structure alignment program SPalign. The method was found to yield a consistent performance in DUD and DUD‐E docking benchmarks even if model structures were employed. It improves over docking methods (DOCK6 and AUTODOCK Vina) and has a performance comparable to or better than other binding‐homology methods (FINDsite and PoLi) with higher computational efficiency. The server is available at http://sparks-lab.org . © 2016 Wiley Periodicals, Inc.     

Energy elastic effects and the concept of temperature in flowing polymeric liquids

The incorporation of energy elastic effects in the modeling of flowing polymeric liquids is discussed. Since conformational energetic effects are determined by structural features much smaller than the end-to-end vector of the polymer chains, commonly employed single conformation tensor models are insufficient to describe energy elastic effects. The need for a local structural variable is substantiated by studying a microscopic toy model with energetic effects in the setting of a generalized canonical ensemble. In order to examine the dynamics of flowing polymeric liquids with energy elastic effects, a thermodynamically admissible set of evolution equations is presented that accounts for the evolution of the microstructure in terms of a slow tensor, as well as a fast, local scalar variable. It is demonstrated that the temperature used in the definition of the heat flux is directly related to the Lagrange multiplier of the microscopic energy in the generalized canonical partition function. The temperature equation is discussed with respect to, first, the dependence of the heat capacity on the polymer conformation and, second, the possibility to measure experimentally the effects of the conformational energy.

单元解体法精确求解梁元无应力构形

基于非线性二阶梁柱理论及CR-UL全量求解方法,利用单元解体理论(几何法及零作用法)精确求解平面结构中梁元的完整无应力构形.利用目标构形几何信息及其对应的单元抗力直接求解梁元无应力构形基本参数;采用几何法直接进行坐标转换即得构件单元完整无应力构形;采用零作用法并利用无应力构形基本参数进行逆向计算亦可求解其完整无应力构形;编写程序对提出的两种方法进行了算法及最终结果的验证.结果表明利用几何法可在不建立结构有限元模型的条件下精确高效求解构件的完整无应力构形,利用零作用法亦可精确求解构件完整无应力构形,但需编写完善的几何非线性程序.     

一种新型结构材料S280

 S280 是一种超高强度不锈钢, 采用低碳马氏体相变强化和时效强化叠加, 靠析出强化获得所需的强度。使用状态下的基体组织为低碳板条马氏体, 主要强化相为Fe₂Mo 等, 抗拉强度σ_b为1920～1930 MPa, 断裂韧度K_IC为95～100 MPa √m, 具有比300M 和AerMet100 更好的耐腐蚀性能, 主要用于抗腐蚀性能要求高的超高强度构件。     

Azidoethoxyphenylalanine as a Vibrational Reporter and Click Chemistry Partner in Proteins

An unnatural amino acid, 4‐(2‐azidoethoxy)‐L ‐phenylalanine (AePhe, 1 ), was designed and synthesized in three steps from known compounds in 54 % overall yield. The sensitivity of the IR absorption of the azide of AePhe was established by comparison of the frequency of the azide asymmetric stretch vibration in water and dimethyl sulfoxide. AePhe was successfully incorporated into superfolder green fluorescent protein (sfGFP) at the 133 and 149 sites by using the amber codon suppression method. The IR spectra of these sfGFP constructs indicated that the azide group at the 149 site was not fully solvated despite the location in sfGFP and the three‐atom linker between the azido group and the aromatic ring of AePhe. An X‐ray crystal structure of sfGFP‐149‐AePhe was solved at 1.45 Å resolution and provides an explanation for the IR data as the flexible linker adopts a conformation which partially buries the azide on the protein surface. Both sfGFP‐AePhe constructs efficiently undergo a bioorthogonal strain‐promoted click cycloaddition with a dibenzocyclooctyne derivative.