Explosive chemistry: Simulating the chemistry of energetic materials at extreme conditions

In this article, we review recent atomistic computational techniques to study the electronic structure aspects and chemistry of energetic materials at high-pressure and/or high temperature. While several mechanisms have been proposed for the initial events of energetic materials at high-pressure, we explore the validity of a proposed shear-induced local metallization via molecular bond bending in the insensitive explosive TATB. We study the effect of high-stress (both uniform and uniaxial) on the electronic energy band-gap and the first chemical event of a prototypical energetic material, that of nitromethane. We also determine chemical reactions rate laws and decomposition mechanisms from a quantum-based molecular dynamics simulation of HMX, a widely used explosive material, at conditions of high density and temperature similar to that encounter under detonation. Finally, we review a new multi-scale computational tool recently developed to model the shock-induced chemistry of energetic materials at the atomistic level, and report its applicability to shocked solid nitromethane. This revised version was published online in June 2006 with corrections to the Cover Date.     

阴,阳离子聚合物地层内凝胶化改善水驱效果的研究

研究了一杆阴离子聚合物（Ａｃ５３０）和一种阳离子聚合物（Ｍｂ５８１）在水溶液中形成凝胶的条件和过程、凝胶化学结构、形态、稳定性和力学性能。在模拟地层的二维微观模型内观测了两种聚合物驱替渗流、相逼、形成凝胶、凝胶封堵大孔道的机理。在亲水填砂模型内测定了阴、阳离子聚合物凝胶体系降低渗透率的能力。     

煤矿生产、安全调度LED电子大屏幕显示系统的设计

通过比较煤矿生产、安全调度显示方式的优缺点，提出和分析了适合于煤矿生产安全调度的ＬＥＤ电子大屏幕显示系统配置、功能及特点。     

利用信息融合方法的三维特征提取

本文提出了一种基于信息融合的物体三维特征的提取方法，该方法利用两幅互相配准的三维测距图像和灰度图像，来提取多面体的三维特征。首先，通过分析灰度图像中的灰度变化及测距图像中的测距值变化，分别求取各自图像中物体的特征点及特征边；然后，利用两配准图像之间的对应关系，求得所有特征点、面与多边形在三维测距图像中的三维表示；接着，通过分析三维测距图像中所测得的各候选平面上特定点与边处的曲率及法向，验证候选平面     

Position-sensitive superheated-liquid-droplet neutron dosimeter

The one-dimensional (1D) position-sensitive superheated-liquid-droplet dosimeter (SLDD) has been fabricated and tested in the laboratory. The 1D SLDD is fabricated from a 9.525-mm OD, 6.35-mm ID, 20-cm long, Plexiglas-walled tube filled with a mixture of superheated-liquid Freon droplets and host medium glycerol. Washer-shaped piezoelectric acoustic transducers are positioned at both ends of the tube; they determine the number and positions of the acoustic events when the superheated-liquid droplets evaporate upon neutron irradiation. The SLDD is irradiated with the ¹³⁷Cs and ⁶⁰Co γ-sources, as well as ²⁵²Cf neutron source to test for its radiation response and spatial resolution. The SLDD based on the Freon-134a superheated-liquid droplets operating at 20°C and 1 atm is found to be ideal for measuring absorbed neutron dose. This study also proves that the positions of the radiation-induced nucleation acoustic events can be linearly determined from the differences in the transmission times received by the acoustic transducers on the 1D SLDD. The spatial resolution of the neutron depth-dose is 1 mm due the finite response time (1 μs) of the piezoelectric acoustic transducers.     

Cd-ZSM-5沸石催化剂的制备、表征和芳构化催化性能

采用离子交换、浸渍和混合三种方法制备镉改性ZSM-5沸石催化剂,考察了改性方法和镉含量对催化剂的表面酸性和Cd状态以及芳构化性能的影响。结果表明,加入镉降低了B酸性,Cd~(2+)与沸石结合形成了L_(1612)酸中心,其生成量取决于改性方法和Cd含量,并与芳构化活性提高有直接关系。     

Enterococcal bacteremia in a medical center

BACKGROUND: The enterococci have become important nosocomial pathogens. They can cause multiple site infections and enterococcal bacteremia becomes more frequently associated with a high mortality rate. Previous studies of enterococcal bacteremia showed a variety of results. To establish the significance and importance of enterococci as nosocomial pathogens in this hospital, to characterize their clinical pictures and to search for the risk factors for mortality, this retrospective study was performed. METHODS: There were 208 cases of enterococcal bacteremia which occurred from 1988 to 1992. Twenty-seven cases had no medical charts, dismissing possibility of evaluation. Finally, 181 cases of enterococcal bacteremia were analysed. RESULTS: One hundred and eighteen episodes were nosocomial infections. Polymicrobial bacteremia occurred in 68.5% of the patients and the most common co-isolate was Pseudomonas aeruginosa. Those patients (78.5%) with underlying diseases and malignancies were the most common underlying problems. The portal of entry could be found in 69.6 percent of patients, with the gastrointestinal tract the most common sources. Antimicrobial susceptibility testing showed high gentamicin resistance rate (89.5%), and ampicillin still had about 80 percent sensitivity rate. The group who received specific antibiotic therapy for enterococcus showed lower mortality (36.4% versus 47.6%). Only one case had infective endocarditis. Forty-nine patients suffered from septic shock, the cause of 30 deaths. Totally 75 patients died during hospitalization. Besides sepsis, another major cause of death was their underlying diseases itself. CONCLUSIONS: Enterococci have no doubt become important nosocomial pathogens and enterococcal bacteremia were associated with high mortality, especially in elderly patients with underlying diseases such as malignancy or diabetes. When clinically dealing with sepsis from the gastrointestinal or biliary tract, especially when previous cephalosporins therapy showed no response, the possibility of enterococcal bacteremia should always be considered.