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.     

在二(2-乙基己基)磷酸钠的微乳液中金属萃合物对水增溶的影响

测算了由二（2－乙基己基）磷酸钠，金属盐（CoSO4,NiSO4,ZnSO4,MgCl2或Cr(NO3)3)水溶液，正辛醇和正辛烷组成的微乳液中正辛醇从连续油相到界面的ΔGo→i^o和水的极限增容量φ'H2O。用金属萃取络合物反胶束的形成及其亲油性解释了金属离子对φ'H2O和ΔGo→i^o的影响。     

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。     

LDD方法在提高电路工作电压中的应用研究

研究了利用轻掺杂漏结构来制作高电源电压器件的工艺方法。分析了ＬＤＤ结构参数对器件击穿特性的影响，并结合实验结果对Ｎ＾－区的注入剂量，长度及引入的串联电阻进行了优化设计。     

NMOS器件两次沟道注入杂质分布和阈电压计算

分别考虑了深浅两次沟道区注入杂质在氧化扩散过程中对表面浓度的贡献。对两次注入杂质的扩散分别提取了扩散系数的氧化增强系数、氧化衰减系数和有效杂地系数，给出了表面浓度与工艺参数之间的模拟关系式，以峰值浓度为强反型条件计算了开启电压，文章还给出了开启电压、氧化条件、不同注入组合之间的关系式。