氟诺喹酮类药物分子抗肺炎克雷伯氏菌的结构活性关系研究

利用主成分分析和分层聚类分析方法研究了具有抗肺炎克雷伯氏菌的氟诺喹酮类药物分子的结构活性关系．主成分分析方法表明变量ELUMO、ΔEHL、μ、Q3、Q5、QA、lgP、MP、MR能够有效地对抗肺炎克雷伯氏菌的氟诺喹酮类药物进行分类．分层聚类方法和主成分分析方法的结果一致．这表明两种方法都能够对新的具有抗肺炎克雷伯氏菌的氟诺喹酮类药物的分类提供一个可信的规律．利用主成分分析法和分层聚类分析法对其他4个氟诺喹酮类药物分子进行分析，结果都表明有三个药物分子具有较强的抗肺炎克雷伯氏菌活性，此结果和临床结果相吻合．     

蒸汽失活裂化催化剂沸石活性组元的再活化研究

研究了蒸汽失活的裂化催化剂的再活化过程.高温水蒸汽下失活的含Y型沸石的裂化催化剂在碱性水热条件下进行原位晶化处理并经过含铵离子的水溶液交换以恢复其裂化活性,在整个处理过程中保持催化剂的粒度不变.对含ZSM-5类沸石的失活裂化催化剂则采用含VA族元素的铵盐溶液处理,并在350℃～600℃的温度范围内进行焙烧来恢复其择形裂解活性.     

细胞周期蛋白依赖性激酶CDK4抑制剂的3D-QSAR研究

采用比较分子场分析法（comparative molecular field analysis，CoMFA）和比较分子相似性指数分析法（comparative similarity indices analysis，CoMSIA），系统研究了57个CDK4酶抑制剂的三维定量结构-活性关系．所建立CoMFA和CoMSIA模型的交叉验证系数q^2值分别为0．656和0．811，非交叉验证相关系数r^2分别为0．954和0．969，都具有较好的预测能力．CoMFA和CoMSIA模型的三维等值图直观地解释了化合物的构效关系，为进一步研究提供了重要依据．     

K型区间删失数据下参数的置信限

基于K型区间删失数据,利用样本空间排序法给出参数优良的置信下限和计算置信下限的递推公式.     

CR超导二极铁导线的3D有限元失超模拟

利用FEM软件ANSYS对德国GSI的FAIR项目的超导二极铁的超导线进行了失超模拟.该模拟形象地给出导线的失超过程,通过APDL编程可以得到失超传播速度,失超时导体的端电压随时间的变化.文章还进一步研究了导线的最小失超传播区域MPZ,失超段初始温度和电流对失超传播速度的影响.     

Deactivation studies of nano-structured iron catalyst in Fischer-Tropsch synthesis

A nano-structured iron catalyst for syngas conversion to hydrocarbons in Fischer-Tropsch synthesis (FTS) was prepared by micro-emulsion method. Compositions of bulk iron phase and phase transformations of carbonaceous species during catalyst deactivation in FTS reaction were characterized by temperature-programmed surface reaction with hydrogen (TPSR-H2), and XRD techniques. Many carbonaceous species on surface and bulk of the nano-structured iron catalysts were completely identified by combined TPSR-H2 and XRD spectra and which were compared with those recorded on conventional co-precipitated iron catalyst. The results reveal that the catalyst deactivation results from the formation of inactive carbide phases and surface carbonaceous species like graphite, and it will be increased when the particle size of iron oxides was reduced in FTS iron catalyst.     

自旋梯中的量子失协

对存在循环相互作用的自旋梯耦合的两粒子的量子失协进行了讨论.对于双边耦合的情况,两耦合粒子的量子失协都是时间的周期函数,但是与时间间隔无关.通过讨论我们发现量子失协比量子纠缠更有利于量子信息的处理和量子计算.     

壁面反应对微小通道内燃烧影响的数值模拟

对微小通道内氢气／空气预混火焰进行了数值模拟。通过对比考虑壁面反应和不考虑壁面反应的微通道内燃烧特性的差异,考察了壁面反应对微通道内燃烧状况的影响,揭示了壁面附近自由基行为和壁面反应、气相反应的相互关系,并探讨了不同尺度下壁面反应效应的程度。结果表明,壁面反应改变了微火焰结构,近壁面附近的自由基被吸附,在径向上出现了明...     

Analysis of superconducting cavity quench events at SSRF

Quench is important and dangerous to superconducting RF cavities. This paper illustrates the mechanism of quench and how a quench detector works, and analyzes the quench events happening during beam operations and cavity conditioning. We find that the quench protection is mostly triggered by some reasons such as fluctuation of cavity voltage, multipacting or arc, rather than a real cavity thermal breakdown. The results will be beneficial to optimize the operation parameters of superconducting cavities, to discover the real reasons for beam trip by quench interlock, and to improve the operation stability of superconducting RF systems.