岩石材料的冲击开裂机理

基于爆燃压裂造缝原理,研制了可以模拟爆燃加载环境的岩石冲击开裂实验装置,为进行动载下的岩石开裂机理研究提供了实验手段。根据动量和能量守衡原理等,建立了冲击峰值压力和加压速率计算模型,模型计算结果与16次钢质岩心实验结果间平均相对误差分别为2.56%和4.04%,具有较高的精度。39次岩石冲击开裂实验结果分析表明,冲击能量和平均加压速率是影响岩石开裂以及开裂能否形成多条裂缝的主要因素;多条开裂裂缝的形成更大程度上取决于平均加压速率,且存在明显的临界平均加压速率;基于实验结果的灰色关联分析和多元二次多项式回归,建立的裂缝条数计算相关公式具有较高的精度,为油气田开发中爆燃压裂技术的机理研究和施工参数设计与控制提供重要的依据。     

平行双射流场纳米颗粒的形成与凝聚的研究

对平行双射流中H2SO4蒸气扩散进行了大涡模拟,给出了硫酸/水系统成核生成纳米颗粒及颗粒的凝聚过程中颗粒的分布特性,分析了燃料中硫的浓度、环境相对湿度以及射流Reynolds数对于颗粒浓度和粒径分布的影响．结果表明,硫酸/水系统会成核生成大量的纳米颗粒,在双管射流的中间和射流场周围,颗粒具有较高的浓度;颗粒的凝聚过程使颗粒的数量减少、直径变大;随着硫的浓度的增加,流场中的颗粒浓度有明显增加,而成核后形成的颗粒直径减小;环境湿度和Reynolds数的增大,有利于成核过程,因而导致形成更多的颗粒．     

Equation of Motion of a Spinning Test Particle in Gravitational Field

Based on the coupfing between the spin of a particle and gravitoelectromagnetic field, the equation of motion of a spinning test particle in gravitational field is deduced. From this equation of motion, it is found that the motion of a spinning particle deviates from the geodesic trajectory, and this deviation originates from the coupling between the spin of the particle and gravitoelectromagnetic field, which is also the origin of Lense-Thirring effects. In post-Newtonian approximations, this equation gives the same results as those of Mathisson-Papapetrou equation. Effect of the deviation of geodesic trajectory is detectable.     

环糊精的理论计算*

环糊精对超分子化学的发展具有重要意义,其特殊的物理和化学性质已经在实验和理论研究中受到广泛关注。本文对近10年来环糊精的理论计算发展情况进行了综述。重点概述了分子动力学模拟结合自由能计算方法在环糊精识别和自组装行为中的应用,最后展望了环糊精未来的理论计算发展方向。     

Structural Characterization and Thermal Properties of 1-Amino-1-ethylamino-2,2-dinitroethylene

1-amino-1-ethylamino-2,2-dinitroethylene (AEFOX-7) was synthesized by the reaction of 1,1-diamino-2,2-dinitroethylene (FOX-7) and ethylamine aqueous solution at 92 oC. The the-oretical investigation on AEFOX-7 was carried out by B3LYP/6-311++G^**method. The IR frequencies and NMR chemical shifts were performed and compared with the experi-mental results. The thermal behavior of AEFOX-7 was studied with differential scanning calorimetry and thermal gravity-derivative thermogravimetry methods, and can be divided into a melting process and an exothermic decomposition process. The enthalpy, apparent activation energy and pre-exponential factor of the exothermic decomposition reaction were obtained as 374.88 kJ/mol, 169.7 kJ/mol, and 10^19.24 s^-1, respectively. The critical temper-ature of thermal explosion of AEFOX-7 is 145.2 oC. The specific heat capacity of AEFOX-7 was determined with micro-DSC method and theoretical calculation method, and the molar heat capacity is 214.50 J/(mol K) at 298.15 K. The adiabatic time-to-explosion of AEFOX-7 was calculated to be a certain value between 1.38-1.40 s. The thermal stability of AEFOX-7 is much lower than that of FOX-7.     

Analysis of attitude motion evolutions of variable mass gyrostats and coaxial rigid bodies system

This work involves the research into angular motion of variable mass gyrostats, coaxial bodies systems and dual-spin spacecraft in a translating coordinate frame. The variability of mass-inertia parameters of coaxial bodies causes non-trivial changes of system angular motion. The article describes qualitative method for phase space analysis, based on the evaluation of a phase trajectory curvature. The method can be used to investigate the phase trajectory shape and to synthesize conditions for special motion modes realization (for example, monotone decreasing/increasing of nutation angle). The paper results can be used to describe the motion of a variable mass dual-spin spacecraft, performing active maneuvers.     

A moment method for splashing and evaporation processes of polydisperse sprays

A new moment method for the modelling of polydisperse sprays is proposed that simultaneously takes into account the dispersion in droplet size and droplet velocity. For the derivation of this Eulerian method the kinetic spray equation is used which constitutes a partial differential equation for the probability density function of droplets. To reduce the complex kinetic spray equation to a form that can be managed with the available numerical procedures, moment transforms with respect to the droplet velocity and the droplet size are conducted. The resulting moment equations are closed by choosing an approximate probability density function which applies to polydisperse sprays. The method is successfully tested for configurations in which a polydisperse spray is either splashed, evaporated or effected by a Stokes drag force. The tests are organised in such a way that crossing of two spray distributions is always included. The new method is able to capture the polydisperse nature of sprays as well as the bi-(or multi-) modal character of the droplet velocity distribution function, for example, when droplets cross each other.     

高分子化学位移的量化计算与固体NMR实验研究

该文以2种不同立构聚丙烯（iPP和sPP）为讨论对象,首先研究了量化计算方法在预测高分子¹³C 各向同性和各向异性化学位移（CSA）中的应用,然后讨论了近年来发展的测定¹³C CSA粉末线形的2种重要固体NMR实验技术（SUPER和RAI）的特点和实验优化问题. 最后,利用可获得接近无扭曲线形的SUPER技术测定了等规立构聚丙烯样品的¹³C CSA粉末线形,并与量化计算理论结果比较. 结果表明：¹³C 各向同性化学位移及CSA粉末线形的理论计算结果均与固体NMR实验结果有很好的符合,预示通过¹³C CSA量化计算结合固体NMR实验是阐明高分子微观结构的有力工具.     

Analysis of a Critical Residue Determining Herbicide Efficiency Sensitivity in Carboxyltransferase Domain of Acetyl-CoA Carboxylase from Poaceae by Homology Modeling and Free Energy Simulation

Carboxyltransferase domain(CT) of acetyl-coenzyme A carboxylase(ACCase, EC 6.4.1.2) from a family of Poaceae is an important target of commercial herbicide APPs for controlling grass weed growth. As the abuse of APPs herbicides, the resistant ACCase due to the mutation of a single residue(Ile→Leu), which is lo-cated in CT active site, is emergent in many populations and species of Poaceae. So it is urgent to understand the re-sistant mecha-nism so as to design new effect herbicides. Herein lies the complex of CT dimmer from Lolium rigi-dum and herbicide haloxyfop successfully constructed for wild type enzyme and Ile/Leu mutant, respectively, pro-viding a basis for explaining the resistance from microscopic structure. Moreover, the binding free energy difference between wild type and mutant enzymes was predicted in good agreement with the known observation, and the various contributions to it were analyzed, by Molecular mechanics-Poisson-Boltzmann surface area(MM-PBSA) method. The results indicate the van der Waals interaction difference between the protein and inhibitor, –22.94 kJ/mol of CT wild type lower than that of mutant, is the major reason for resistance. Structure analysis further suggests that van der Waals interaction difference is originated from the steric hindrance between the side chain of mutated residue Leu and the chiral methyl group of haloxyfop. All these findings enhance the understanding of resistant mechanism of ACCase to herbicide by Ile/Leu mutation and provide an important clue for the rational design of high effective herbicides.     

卫星在轨道平面内的可达范围研究

对在初始轨道上施加平面内幅值固定的脉冲后卫星的可达范围进行了研究. 考虑脉冲幅值较小、生成轨道均为椭圆的情况. 根据平面曲线族包络线的定义,针对不同任务的需求,考虑脉冲施加点固定而方向任意、脉冲施加点任意而方向固定、脉冲施加点和方向均任意的3种情况,分别给出了确定可达范围边界的方法. 数值仿真表明: 所提出的方法能够确切描述卫星可达范围的边界,所得结论对初始椭圆轨道的偏心率没有限制,可以用于单颗卫星机动范围的评估和不同卫星间安全距离的设计.