Computational studies on 3,5,7,10,12,14,15,16-octanitro-3,5,7,10,12,14,15,16-octaaza-pentacyclo[7.5.1.12,8.04,13.06,11]hexadecane as potential high-energy-density compound

The B3LYP/6-31G(d) method of density functional theory was used to study molecular geometry, electronic structure, infrared spectrum, and thermodynamic properties. Detonation properties were evaluated using Kamlet–Jacobs equations based on the calculated density and heat of formation. Thermal stability of 3,5,7,10,12,14,15,16-octanitro-3,5,7,10,12,14,15,16-octaaza-pentacyclo[7.5.1.1^2,8.0^4,13.0^6,11]hexadecane (cage-HMX) was investigated by calculating the bond dissociation energy at unrestricted B3LYP/6-31G(d) level. The calculated results show that the first step of pyrolysis is the rupture of the N–NO₂ bond. The crystal structure obtained by molecular mechanics belongs to P2₁ space group, with lattice parameters a = 8.866 Å, b = 11.527 Å, c = 13.011 Å, Z = 4, and ρ = 2.219 g cm^?3. Both the detonation velocity of 9.79 km s^?1 and the detonation pressure of 45.45 GPa are better than those of CL-20. According to the quantitative standard of energetics and stability as a high-energy-density compound, cage-HMX essentially satisfies this requirement. These results provide basic information for molecular design of novel HEDCs.     

Cooling-induced increase of methane cluster size investigated under a Coulomb explosion scheme

In this letter, we discuss the increase in the average cluster size by lowering the stagnation temperature of the methane （CH4） gas. The Coulomb explosion experiments are conducted to estimate the cluster size and the size distribution. The average CH4 cluster sizes Nay of 6 230 and 6 580 are acquired with the source conditions of 30 bars at 240 K and 60 bars at 296 K, respectively. Empirical estimation suggests a five-fold increase in the average size of the CH4 clusters at 240 K compared with that at room temperature under a backing pressure of 30 bars. A strong nonlinear Hagena parameter relation （Г^＊∝ T0^-3.3） for the CH4 clusters is revealed. The results may be favorable for the production of large-sized clusters by using gases at low temperature and high back pressures.     

Manipulation of atom-to-molecule conversion in a magnetic lattice

Atom-to-molecule conversion by the technique of optical Feshbach resonance in a magnetic lattice is studied in the mean-field approximation. For the case of a shallow lattice, we give the dependence of the atomto-molecule conversion efficiency on tunnelling strength and atomic interaction by taking a double-well as an example. We find that one can obtain a high atom-to-molecule conversion by tuning the tunnelling and interaction strengths of the system. For the case of a deep lattice, we show that the existence of the lattice can improve the atom-to-molecule conversion for certain initial states.     

离子推力器栅极组件热变形测量方法

栅极组件是离子推力器的核心部件,其所包含的多层栅极结构在工作过程中会发生热变形,导致栅极间距发生改变,进而影响离子推力器的工作性能及寿命。为了实现栅极结构在实际工况下热变形的非接触测量与评估,本研究提出了基于摄像测量的栅极变形观测方法,评价了不同图像分析方法（灰度重心法、圆拟合法、灰度匹配法）对变形测量精度的影响。结果表明灰度匹配方法观测精度高,环境适应性好;同时,设计并实现了一套栅极热变形环境模拟与变形测量系统,可实现高温、通水、通气环境下变形的高精度观测。最后,对环境箱通水通气对测量精度的影响进行了评价,结果表明二者均会对测量精度造成影响,通水对实验结果的影响大于通气的影响。     

含未知输入非线性系统的扩展平方根容积卡尔曼滤波算法

针对工程实际应用中存在的未知输入会导致经典的非线性滤波器状态估计精度下降甚至滤波发散的问题,提出了一种基于最小方差无偏估计(minimum variance unbiased estimation, MVUE)准则的扩展平方根容积卡尔曼滤波(extended square-root cubature Kalman filter, ESRCKF)算法。首先,结合上一时刻未知输入估计值对状态一步预测值进行修正,得到含未知输入条件下的状态预测值。其次,设计新息并采用加权最小二乘(weighted least squares, WLS)法获取当前时刻未知输入的无偏估计。最后,通过最小化协方差矩阵的迹,同时采用拉格朗日乘子法和舒尔补引理得到系统状态的最小方差无偏估计。仿真结果表明,相比于现有的非线性滤波算法,ESRCKF算法提高了在处理含未知输入非线性系统时的状态估计精度,并能同时实现系统状态和未知输入的最优估计,验证了该算法的有效性。     

基于时延嵌入式隐马尔科夫模型的癫痫脑电分类算法

癫痫脑电的分类识别能够为癫痫的预警和病程的发展监测提供强有力的技术支持。传统的癫痫脑电分类识别方法需要从较长的时间序列中提取特征,难以刻画大脑的瞬态变化,检测低效且耗时,降低了癫痫预警的有效性。针对上述问题,提出一种基于隐马尔科夫模型的癫痫脑电分类算法。该方法通过时延嵌入式隐马尔科夫模型(time-delay embedded hidden Markov model,TDE-HMM)对脑电进行状态估计,并提取状态序列中的状态切换特征,通过多层感知机(multiple layer perceptron,MLP)实现对不同癫痫发作阶段脑电的有效辨识。实验结果表明,相较于小波变换、微分熵等传统特征,所提方法准确率高,能够有效刻画癫痫不同阶段的大脑状态变化,为癫痫脑电的分类识别和状态分析提供了新的备选方案。     

复方葛根汤诱导结肠癌HCT116细胞铁死亡分子机制研究

为探究复方葛根汤对结肠癌HCT116细胞增长作用及其分子机制,通过MTT法检测、克隆形成、形态学分析探讨复方葛根汤对HCT116细胞增长作用,以活性氧试剂盒检测、荧光显微成像及蛋白免疫印迹法探究其分子机制。研究结果显示,与溶媒对照组相比,复方葛根汤能显著抑制HCT116细胞增长能力,并呈浓度和时间依赖性,机制上能显著增加细胞内活性氧,显著上调铁死亡相关蛋白PTGS2、ACSL4蛋白的表达,及明显下调铁死亡相关蛋白GPX4表达,表明复方葛根汤可能通过诱导铁死亡机制抑制HCT116细胞增长。     

喷涂角度对螺栓表面涂层厚度均匀性的影响

针对工程中采用铝涂料涂覆螺栓时螺栓表面铝涂层易出现的厚度不均匀问题,研究喷涂角度对螺栓表面涂层均匀性的影响规律。对喷涂系统的喷嘴和螺栓进行建模,通过计算流体动力学仿真软件Fluent建立了雾化流场的气液两相流物理模型,使用DPM模型分析了流场中气相和液相的相互作用,获得了在不同角度下的喷涂流场,预测了螺栓表面液膜沉积厚度。搭建了喷涂试验系统并与模拟结果进行了验证,模拟和试验研究均表明在喷涂角度为30°时螺栓表面涂层均匀性最佳。