Structure and detonation performance of a novel HMX/LLM‐105 cocrystal explosive

Intermolecular interactions and properties of octahydro‐1,3,5,7‐tetranitro‐1,3,5,7‐ tetrazocine (HMX) / 2,6‐diamino‐3,5‐dinitropyrazine‐1‐oxide (LLM‐105) cocrystal were studied by using the dispersion‐corrected density functionals (ωB97XD, B97D) and meta‐hybrid functional (M062x) methods. Binding energies, heats of formation, thermodynamic properties, atoms in molecules, and natural bond orbital analysis were performed to investigate HMX/LLM‐105 complexes. Results show that the main intermolecular interactions between HMX and LLM‐105 are CH…O, NH…O, N…O, and O…O interactions. In addition, Monte Carlo simulation was employed to predict the crystal structure of HMX/LLM‐105 cocrystal. The HMX/LLM‐105 cocrystal is most likely to crystallize in C2/c space group, and its corresponding cell parameters are Z = 8, a = 41.63 Å, b = 6.77 Å, c = 45.63 Å, ß = 164.55°, and ρ = 1.99 g/cm³. Detonation velocity and pressure of HMX/LLM‐105 cocrystal are 8.95 km/s, 37.69GPa, a little lower than those of HMX (9.10 km/s, 37.76GPa). However, according to the net charges of nitro group, HMX/LLM‐105 cocrystal exhibits less sensitive than HMX. Finally, bond dissociation energy calculation shows that HMX/LLM‐105 complexes are thermally stable. Considering thermal stability, sensitivity, and detonation performance, HMX/LLM‐105 cocrystal meets the requirements of insensitive high energy density materials. Copyright © 2013 John Wiley & Sons, Ltd.     

Calculation on the CO2 influences on the structure,stability of (MgO)m (m = 1–6) clusters

ABSTRACT

The concentration of carbon dioxide (CO₂) has a significant influence on the morphology of thermal decomposition products of magnesite. So, structures, stabilities and adsorption mechanisms of (MgO)_m (m?=?1–6) clusters by one or two CO₂ molecules were calculated by the GGA-PW91 method. The results show that the stability of the considered clusters is (MgO)_m(CO₂)₂ clusters > (MgO)_m(CO₂) clusters > (MgO)_m clusters by the average binding energy. Certain low-lying isomers of (MgO)_m(CO₂) and (MgO)_m(CO₂)₂ clusters which have an isolated O atom are deviating from the cluster center which possess higher kinetic activity. (MgO)_m clusters prefer to adsorb a CO₂ molecule, while (MgO)₃(CO₂) clusters prefer to adsorb a CO₂ molecule rather than the neighbors. Magnesite is difficult to transit to (MgCO₃)₂ clusters at room temperature. However, magnesite will spontaneously transit to (MgO)₂ clusters and further transit to MgO crystal which need to adsorb more energy at 700?K.     

分析信息机房热环境的加权等效温差法

信息机房是集中存储和管理各类数据处理设备的建筑空间,其热环境的好坏对于各类数据处理设备的连续稳定运行具有重要意义。本文在回顾近年来对机房热环境分析、评价方面的研究基础上,提出了热量加权等效温差法,从考察传热能力损失的角度重新分析机房内的传热和流动过程。以地板送风为例,建立一个实际机房模型,通过数值模拟,将目前常用的机房热环境评价方法与加权等效温差分析结果进行对比,验证该方法的可行性。计算表明,加权等效温差分析方法不仅能有效刻画机房气流组织和热源的分布特性,还能分析由此带来的冷热气流掺混、冷量输配不均等导致机房冷却效率低下的各类因素,并提出相应的改进措施,对信息机房的节能运行有重要的指导意义。     

Global analysis of multiple routes of disease transmission on heterogeneous networks

In this paper, we propose and study an SIS epidemic model with multiple transmission routes on heterogeneous networks. We focus on the dynamical evolution of the prevalence. Through mathematical analysis, we obtain the basic reproduction number _R0$R_0$ by investigating the local stability of the disease-free equilibrium and also investigate the effects of various immunization schemes on disease spread. We further obtain that the disease will die out independent of the initial infections if the basic reproduction number is less than one, otherwise if the basic reproduction number is larger than one, the system converges to a unique endemic equilibrium, which is globally stable and thus the disease persists in the population. Our theoretical results are conformed by a series of numerical simulations and suggest a promising way for the control of infectious diseases with multiple routes.     

Evolution of co-operation among mobile agents with different influence

Co-operation is a key factor in understanding the evolution of our society. Inspired by this issue, the individual mobility in game theory has been proved to be a very useful scenario. However, it is not realistic, as described in previous studies, that each agent has the same influence on its neighbour’s movement trait. In this work, we mainly focus on the weighted influence on the mobility of agents in the prisoner’s dilemma game. Here the weight is proportional to its degree with power exponent of λ$\lambda$, where λ$\lambda$ is the adjustable parameter to control the level of heterogeneity among individuals in the network. Through numerous simulations we find that co-operation level is promoted when the heterogeneous influence factor is considered. In particular, there is an intermediate value _λopt≈10${\lambda }_{opt}\approx 10$ to guarantee the optimal evolution of co-operation. Moreover, we also prove that the effect of influence weight on the enhancement of co-operation is only valid when the agent’s interaction radius is within a threshold value. We thus present a viable method of understanding the ubiquitous co-operative behaviour in nature and hope that it will inspire further studies to resolve social dilemmas.     

Global Regularity of the 3D Axi-Symmetric Navier–Stokes Equations with Anisotropic Data

In this paper, we study the 3D axisymmetric Navier–Stokes equations with swirl. We prove the global regularity of the 3D Navier–Stokes equations for a family of large anisotropic initial data. Moreover, we obtain a global bound of the solution in terms of its initial data in some L ^p norm. Our results also reveal some interesting dynamic growth behavior of the solution due to the interaction between the angular velocity and the angular vorticity fields.     

Nonlinear vibration analysis of double-walled carbon nanotubes based on nonlocal elasticity theory

The nonlinear free vibration of double-walled carbon nanotubes based on the nonlocal elasticity theory is studied in this paper. The nonlinear equations of motion of the double-walled carbon nanotubes are derived by using Euler beam theory and Hamilton principle, with considering the von Kármán type geometric nonlinearity and the nonlinear van der Waals forces. The surrounding elastic medium is formulated as the Winkler model. The harmonic balance method and Davidon–Fletcher–Powell method are utilized for the analysis and simulation of the nonlinear vibration. The simulation results show that the nonlocal parameter, aspect ratio and surrounding elastic medium play more important roles in the nonlinear noncoaxial vibration than those in the coaxial vibration of the double-walled carbon nanotubes. The noncoaxial vibration amplitudes of only considering nonlinear van der Waals forces are larger than those of considering both geometric nonlinearity and nonlinear van der Waals forces.     

Highly stereoselective synthesis of (Z)-3-methoxy-1-methyleneisoindoles via DMAP catalyzed cyclization of methyl 2-alkynylbenzimidates

A DMAP (4-dimethylaminopyridine) catalyzed cyclization of methyl 2-alkynylbenzimidates has been developed, which affords 3-methoxy-1-methyleneisoindoles with excellent Z-stereoselectivity under mild and transition-metal-free conditions. The (Z)-3-methoxy-1-methyleneisoindole products can be converted to corresponding 3-amino-1-methyleneisoindoles, 3-methoxy-isoindoles, 3-methyleneisoindolinones and isoindolinones with high efficiency.     

NH4I/1,10-phenanthroline catalyzed direct sulfenylation of N-heteroarenes with ethyl arylsulfinates

An efficient synthesis of N-heterocyclic aryl sulfides via NH₄I/1,10-phenanthroline-catalyzed direct sulfenylation reactions was reported. In this reaction, heteroarenes such as indoles, and pyrroles serve as nucleophiles by installing a arylthio group at the C3 and C2 position of heterocycles, respectively. With readily accessible and free of unpleasant odor ethyl arylsulfinates as sulfur reagents, the metal-free-catalyzed direct sulfenylation of N-heteroarenes has been developed. 3-Arylthio-indoles and 2-arylthio-pyrroles derivatives were obtained in moderate to excellent yields, even on gram scale. The reaction was general for a broad scope of substrates and demonstrated good tolerance to a variety of functional groups.