核对称轴不同相对取向对熔合动力学的影响

计算了核对称轴不同相对取向时的熔合位垒.基于双核模型观念，考虑了熔合与准裂变的竞争，通过数值法求解主方程，计算了⁷⁶Ge+²⁰⁸Pb，⁴⁸Ca+²⁴⁴Pu核对称轴不同相对取向对熔合概率的影响，探索了最有利于超重元素合成的弹靶相对取向.取向不同时，对熔合反应的影响较大，计算结果表明弹靶碰撞为腰对腰时，更有利于发生熔合反应. 关键词： 超重元素 熔合概率 变形核 方向角度     

HIV蛋白酶抑制剂的定量构效关系研究及其指导下的修饰

HIV蛋白酶是一类用于治疗艾滋病具有潜在价值的关键酶,很多此类酶的抑制剂已经上市.一系列由AHPBA分子的基本骨架进行改造并合成的25个α-羟基β-氨基酸类似物对于HIV蛋白酶具有很高的活性和选择性.我们筛选合适的描述子建立一个二维定量构效关系的模型,模型的均方根误差RMSE=0.09823、相关性系数R=0.97461、F值=30.763、交叉验证的相关系数RCV=0.7071、交叉验证的预测误差平方PRESS=0.588,该模型为HIV蛋白酶抑制剂修饰和设计提供了比较可靠的预测.并且根据“变形钥匙”理论,分别用“杂化肽键”Ψ[CH2NH]、Ψ[CF2NH]、Ψ[COCF2]、替换掉这组类似物中易水解的肽键-CO=NH-,使得这个共轭π键就变成一个较强的单键,变得不易被HIV蛋白酶所水解,从而得到抗AIDS的有效的抑制剂.然后通过原子电荷分布对比、分子对接等方法检验修饰的可能性和合理性.预先设想都在计算结果中得到验证,并且用QSAR模型预测了修饰后分子的活性.     

Optimization of Metamorphic InGaAs Quantum Wells on GaAs Grown by Molecular Beam Epitaxy

We investigate the molecular beam epitaxy growth of metamorphic InxGal-xAs materials （x up to 0.5） on GaAs substrates systematically. Optimization of structure design and growth parameters is aimed at obtaining smooth surface and high optical qualdty. The optimized structures have an average surface roughness of 0.9-1.8 nm. It is also proven by PL measurements that the optical properties of high indium content （55%） InGaAs quantum wells are improved apparently by defect reduction technique and by introducing Sb as a surfactant. These provide us new ways for growing device quality metamorphic structures on GaAs substrates with long-wavelength emissions.     

光束旋转90°多程放大系统的波前误差校正

光束通过神光-Ⅲ原型装置四程放大系统发生了90°旋转和扩束。在四程放大系统腔镜处放置变形镜校正系统像差是一种新的自适应光学方案，推导出被校正像差与变形镜面形之间的数学关系。理论推导表明，在扩束比大于1的前提下，腔镜处变形镜可以校正系统输出的任意类型的像差，且变形镜对应的面形唯一。理论分析和计算仿真说明该方案的校正能力与像差类型和扩束比有关，扩束比增大将增强变形镜校正像散的能力，但系统旋光消像散的能力也将减弱。     

Effects of Radius and Orientation of Single-Walled Carbon Nanotubes on Their Nonlinear Tensile Deformation Behaviour

By capturing the atomic information and reflecting the behaviour governed by a nonlinear potential function, an analytical molecular mechanics approach is applied to establish the constitutive relation for single-walled carbon nanotubes （SWCNTs）. The nonlinear tensile deformation curves of zigzag and armchair nanotubes with different radii are predicted, and the elastic properties of these SWCNTs are obtained. A conclusion is made that the nanotube radius has little effect on the mechanical behaviour of SWCNTs subject to simple tension, while the nanotube orientation has larger influence.     

套管外压挤毁强度分析与计算

在对大量的套管全尺寸挤毁试验结果分析的基础上，提出套管外压失稳机理：实际工程中的套管截面不是理想圆，在外压作用下的非圆套管圆周方向上环向应力分布不均匀，有附加弯矩效应；随外压增加，在最大压缩环向应力处达到屈服；当屈服逸到一定程度时，材料由于强度承载力不足而失效，导致套管发生失稳挤毁。基于上述套管强度挤毁准则，分析了理想弹塑性套管在轴向载荷作用下的抗挤强度计算方法，得到较保守的套管挤毁压力计算公式。与试验结果对比表明：导出的计算公式偏差较小，计算精度满足工程要求，失稳强度准则是适用的。     

Subgrid-scale contributions to Lagrangian time correlations in isotropic turbulence

The application of large-eddy simulation （LES） to particle-laden turbulence raises such a fundamental question as whether the LES with a subgrid scale （SGS） model can correctly predict Lagrangian time correlations （LTCs）. Most of the currently existing SGS models are constructed based on the energy budget equations. Therefore, they are able to correctly predict energy spectra, but they may not ensure the correct prediction on the LTCs. Previous researches investigated the effect of the SGS modeling on the Eulerian time correlations. This paper is devoted to study the LTCs in LES. A direct numerical simulation （DNS） and the LES with a spectral eddy viscosity model are performed for isotropic turbulence and the LTCs are calculated using the passive vector method. Both a priori and a posteriori tests are carried out. It is observed that the subgrid;scale contributions to the LTCs cannot be simply ignored and the LES overpredicts the LTCs than the DNS. It is concluded from the straining hypothesis that an accurate prediction of enstrophy spectra is most critical to the prediction of the LTCs.     

基于最小加速度原理的刚塑性动力问题

应用有限变形的最小加速度原理，推导出了小变形或有限变形构件受到刚性飞射物撞击时的刚塑性运动方程，指出该方法具有直接、简捷和可靠的特点。     

任何维q变形振子的双波描述

双波理论被应用于描述任意维ｑ变形振子，得到了各维力学量随时间演化方程。