Ab initio calculations of the NO2 fission for CL-20 conformers

NO₂ fission is regarded to be the most important initial decomposition process of 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane (CL-20). In this study, four CL-20 conformers based on the ε-CL-20 were obtained after the optimization at m062x/cc-pvtz level, and the bond length, bond order and bond dissociation energy of the N-N bonds were examined to investigate the stability of these bonds. In addition, the rate constants and activation energy of the NO₂ fission were evaluated using the microcanonical variational transition state theory (μVT). The calculation results have shown that N-N bonds in the case of pseudo-equatorial and axial of nitro groups are the most stable and the least stable, respectively, by evaluating the bond length, bond order and minimum energy path (MEP). The NO₂ fission rate constants are affected by not only the stability of N-N bonds but also the repulsion forces from the other nitro groups, and the fission process for pseudo-equatorial positioning of nitro groups is easier to be accelerated due to the increase of the repulsion forces. The decomposition of CL-20 conformer may mainly originate from the fission of the pseudo-equatorial positioning of nitro groups, especially for CL-20 III conformer because of the significant low activation energy.     

Study on Wettability and Corrosion Behavior of Al2O3 Doped Polyurea Coatings

Protection of Metals and Physical Chemistry of Surfaces - The Al2O3 powder was added as a filler to polyurea and the effect of doping amount on Shore hardness and wetting property were...     

快速灵敏的LC-MS/MS法测定人血浆中阿莫西林并应用于两种制剂的一致性评价

目的: 建立快速灵敏的LC-MS/MS法测定人血浆中阿莫西林浓度，并用于两种阿莫西林胶囊的一致性评价。方法: 采用岛津公司LCMS-8060型LC-MS/MS仪，以MRM模式测定阿莫西林（m/z 366.00/114.00）的浓度，d4-阿莫西林作内标（m/z 370.10/114.05），离子源为ESI源。色谱柱选用Waters ACQUITY BEH C18（2.1×50 mm，1.7 μm），梯度洗脱。血浆样本加入内标，经甲醇沉淀蛋白后取上清液进样检测。结果: 所建方法经验证，其线性、准确度、精密度、最低定量限、提取回收率、特异性、基质效应、稳定性等各项指标均符合CFDA的指导原则及最新核查标准要求，并较文献报道中的方法有处理简单、灵敏度高、色谱峰形好的优点。结论: 所建方法快速、灵敏，适用于人血浆中阿莫西林浓度的检测。用于一致性评价的样本实测，两种制剂生物等效。     

调频数字音频广播激励器技术指标测试技巧

中国调频频段数字音频广播(CDR)激励器及发射机测试标准已正式发布.CDR采用的是数模同播技术,相关指标测试方法比较复杂,具体测试步骤也较抽象.这里将实际测试积累的一些经验和技巧结合标准内容进行阐述,不但可提高测试效率也能帮助大家比较直观和深入的理解标准内容.     

PET熔体长距离输送影响因素探讨

介绍了PET熔体长距离输送工艺流程,重点分析易对PET熔体输送带来不利影响的因素,如熔体压力降、停留时间、管道粗糙度、焊缝品质等,并针对熔体输送的不利因素,提出了相应的解决方案,对熔体直纺设计、实践提供必要的参考。     

一种2,6-二甲基苯甲酸的改进合成方法

以2,6-二甲基苯胺为原料,通过重氮化反应制备2,6-二甲基苯腈,经水蒸汽蒸馏法提纯后,采用75%硫酸酸化,再经酸碱法对产物进行脱色和纯化得产物2,6-二甲基苯甲酸,总收率68.4%。工艺简单、操作安全、适合工业化生产。     

一种实用的多数据库量子信息检索协议

针对目前量子私有信息检索不能适用与云存储的多数据库问题,基于现在成熟的量子密钥分发方法,提出了一种适合在多数据库环境下,实用的量子私有信息检索协议。对于不同大小的数据库,协议可通过调节参数θ和k,在保证数据库安全及用户隐私的情况下,完成信息的检索。性能分析结果表明,协议的通信复杂度低,检索成功率高、易于实施。