Molecular dynamics simulation and density functional theory insight into the cocrystal explosive of hexaazaisowurtzitane/nitroguanidine

Theoretical methods involving molecular dynamics (MD) simulation and density functional theory were performed to investigate the different molecular ratios, mechanical Properties, structure, trigger bond, and intermolecular interaction of hexaazaisowurtzitane (CL‐20)/nitroguanidine (NQ) cocrystal explosive. Results of MD simulation show that CL‐20 and NQ packed in ratios of 1:1 present the larger binding energy and better mechanical properties than any other molecular ratios, which indicates 1:1 cocrystal can form the stable crystal structure. Shorter length and larger dissociation energy of trigger bond in composite structure than in isolated CL‐20 component suggests that the cocrystal may exhibit less sensitive than CL‐20. Analyses of atoms in molecules, reduced density gradient, and natural bond orbital confirm that intermolecular interactions are mainly derived from a series of weak hydrogen bond and strong vdW forces, involving of NH···O, CH···O, CH···N, O···N, and O···O. Additionally, composite structures of 2 and 3 bringing us more attractive performance will act as a key role in constructing of CL‐20/NQ cocrystal explosive. © 2015 Wiley Periodicals, Inc.     

Two types of the effective mass divergence and the Grüneisen ratio in heavy-fermion metals

The behavior of the specific heat c_p, effective mass M^*, and the thermal expansion coefficient of a Fermi system located near the fermion condensation quantum phase transition (FCQPT) is considered. We observe the first type behavior if the system is close to FCQPT: the specific heat , , while the thermal expansion coefficient . Thus, the Grüneisen ratio Γ(T)=/c_p does not diverges. At the transition region, where the system passes over from the non-Fermi liquid to the Landau Fermi liquid, the ratio diverges as . When the system becomes the Landau Fermi liquid, Γ(T,r)∝1/r, with r being a distance from the quantum critical point. Provided the system has undergone FCQPT, the second type takes place: the specific heat behaves as , M^*∝1/T, and =a+bT with a,b being constants. Again, the Grüneisen ratio diverges as .     

Isospin effects of the Skyrme potential and the momentum dependent interaction at intermediate energy heavy ion collisions

We improve the isospin dependent quantum molecular dynamical model by including isospin effects in the Skyrme potential and the momentum dependent interaction to obtain an isospin dependent Skyrme potential and an isospin dependent momentum interaction. We investigate the isospin effects of Skyrme potential and momentum dependent interaction on the isospin fractionation ratio and the dynamical mechanism in intermediate energy heavy ion collisions. It is found that the isospin dependent Skyrme potential and the isospin dependent momentum interaction produce some important isospin effects in the isospin fractionation ratio.     

污染数据线性回归模型参数估计的两个问题

研究了简单回归模型中响应变量在某一时刻受到另一随机变量序列污染时,模型参数和污染系数的估计方法及其相合性与渐近正态性,并证明了第Ⅰ类污染数据回归模型在假定22σ=l221σ(其中21σ和22σ未知,l2已知)下,其参数的矩估计不存在.     

分层关联表中伞形序对无约束问题的检验

概率分布间的随机序是应用概率论与统计推断中的一个重要概念. 基于交叉分类数据的趋势检验问题已被广泛地研究, 并且分层关联表广泛存在于实践中. 似然比检验方法常用于涉及随机序约束问题的检验. 对带序约束的分层关联表, 该文介绍了一种不基于模型假定的似然比检验方法, 并且给出了检验统计量的极限分布.     

部分相干光被环形透镜聚焦而产生的焦移

 从理论上研究部分相干光被一环形透镜聚焦,在焦点附近的轴上点的光强分布。研究结果表明,当部分相干光被一环形透镜聚焦时,最大聚焦光强不在几何焦点,而是位于透镜与几何焦点之间,出现焦移现象。并且,焦移量不仅依赖于透镜外半径的菲涅耳数,还依赖于部分相干光的空间相干度和中心拦截比。透镜的菲涅耳数越小,焦移越大;部分相干光的空间相干度越低,焦移越大。当菲涅耳数一定时,环形透镜的中心拦截比越大,焦移越大;当空间相干度很小时,情况就变得比较复杂。     

水热法合成硒化锡纳米盘及其形成机理探讨

本制备方法以二氧化硒(SeO2)为硒源,以氯化亚锡(SnCl2·2H2O)为锡源,以水合肼(N2H4·H2O)为还原剂在180 ℃ 的条件下利用水热法合成了硒化锡纳米盘.产物分别用扫描电子显微镜(SEM)、X射线衍射仪(XRD)表征手段进行了表征,探索了硒化锡纳米盘的形成机理.通过一系列反应物中不同硒元素与锡元素的摩尔比的条件实验,讨论了其对反应所得产物的影响;另外,通过不同反应温度的条件实验,研究了反应体系温度对所得反应产物的影响,讨论了相关的规律.     

Stochastic resonance in an asymmetric bistable system driven by coloured correlated multiplicative and additive noise

This paper investigates the stochastic resonance （SR） phenomenon in an asymmetric system with coupling between multiplicative and additive noise when the coupling between two noise terms is coloured. The approximate expression of signal-to-noise ratio has been obtained by applying the two-state theory and SR exhibits in the bistable system. Moreover, the potential asymmetry r and cross-correlation strength λ can weaken the SR phenomenon, while the cross-correlation time r can strengthen the SR phenomenon.     

Microstructural investigations of the yielding behaviour of bidisperse magnetorheological fluids

Particle level simulations were used to investigate the effects of size bidispersity and particle size ratios on the static and yielding behaviour of magnetorheological fluids (MRF). The MRF were treated as linearly magnetisable, neutrally buoyant particles dispersed in a viscous carrier liquid. In the quiescent mode (static structures), the bidisperse suspensions were found to have a higher tendency to form straight chains than the monodisperse suspensions; this is consistent with previous findings. Under steady shearing, the bidisperse suspensions exhibited higher stress enhancement than the monodisperse systems. The stress enhancement in bidisperse suspensions is likely to be due to the population and orientation of interacting large particles in the bidisperse suspensions.     

Large amplitude free flexural vibrations of laminated composite skew plates

Here, the large amplitude free flexural vibration behaviors of thin laminated composite skew plates are investigated using finite element approach. The formulation includes the effects of shear deformation, in-plane and rotary inertia. The geometric non-linearity based on von Karman's assumptions is introduced. The non-linear governing equations obtained employing Lagrange's equations of motion are solved using the direct iteration technique. The variation of non-linear frequency ratios with amplitudes is brought out considering different parameters such as skew angle, number of layers, fiber orientation, boundary condition and aspect ratio. The influence of higher vibration modes on the non-linear dynamic behavior of laminated skew plates is also highlighted. The present study reveals the redistribution of vibrating mode shape at certain amplitude of vibration depending on geometric and lamination parameters of the plate. Also, the degree of hardening behavior increases with the skew angle and its rate of change depends on the level of amplitude of vibration.