Simulation of Helium Behaviour in Titanium Crystals Using Molecular Dynamics

The behaviour of helium in Ti crystals at 300 K has been investigated by means of the molecular dynamics. The study is focused on the influences of He-Ti interaction on the aggregation of helium atoms in the substrate. When a Born-Mayer potential is used to describe the He-Ti interaction, the He atoms are unable to cluster with each other due to the weak bridge barrier that cannot trap the helium atoms, Whereas using a He-Ti potential that is constructed by fitting the ab initio pairwise He-Ti potential, the clustering of He atoms can be observed. The results indicate that suitable He-Ti potential plays an important role in the formation of He clusters in metals. Moreover, it is noted that the shape of the formed He cluster is irregular, and the produced defect prefers to congregating on one side of the He cluster rather than spreading symmetrically around it.     

Wittig反应研究（XXIII）──1－（lH－1，2，4－三唑－1－基）－6－芳基－5－己烯基芳（烷）基酮的合成与生物活性

通过ω－溴代丁基季盐与一系列取代芳醛的固／液相转移Ｗｉｔｔｉｇ反应合成了１－芳基－５－溴代戊烯－１，然后利用其与α－三唑基酮的固／液相转移催化Ｃ－烷基化反应，合成了９个标题化合物。对其中部分化合物进行了初步的杀菌活性测定，结果表明：标题化合物具有一定的抑菌活性。     

辐照损伤模拟中的Zr 原子势函数

以金属Zr 的一种嵌入原子形式(EAM) 的势函数为基础,通过引入一个调制函数的办法,在不同范围内修改了EAM 势函数的对势部分和原子电子密度分布部分,然后采用分子动力学方法计算点缺陷(间隙原子(SIA) 和空位) 形成能和初级离位原子(PKA) 的阈值能,从而探讨这些物理量对势函数的不同部分的敏感程度。计算结果表明:势函数的对势部分长程范围内的形式对缺陷的形成影响较小,其短程范围的形式对SIA 的形成比对空位的形成影响程度更大;对于PKA 的阈值能,其敏感区域来自于势函数的对势部分和原子电子密度分布的短程范围部分,但在不同晶向上的PKA 的阈值能对势函数的敏感程度有所不同。这些研究结果对于在研究Zr 金属的辐照损伤中势函数的选择或构建有指导意义。For the purpose of detecting the sensitive parts of an embedded atom method(EAM) potential which is considered to be used in molecular dynamics simulation of radiation effects of Zirconium, we introduce a modulation function to modify the pairwise potential and the atomic electron-density distribution of the EAM potential. Based on the modified potential function, the formation energies of the self-interstitial atom (SIA) and the vacancy atom are calculated as well as the displacement threshold energy of primary knock-on atom (PKA). The results indicate that the short range part of the pairwise potential has more greater influence on the SIAs formation than the vacancy formation. The defect formation energies are also very sensitive to the behavior of the atomic electron-density function in the range which is close to the cutoff distance. The displacement threshold is sensitive to the short range behaviors of both the airwise potential and the atomic electron-density function, however, the sensitivity is strongly dependent on the crystal-direction.     

基于人工传输线结构的小型化低通滤波器

提出了一种基于人工传输线结构的小型化低通滤波器的设计方法。通过利用电磁仿真软件直接构建出微带电抗器件并对其逐一进行参数提取验证,将设计的微带电抗器件进行组合集成和调试后得到相应的低通滤波电路。对5阶巴特沃兹低通滤波电路和0.5 dB切比雪夫低通滤波电路的设计和测量结果对比表明,采用本方法所设计的滤波器结构紧凑,面积约为常规低通滤波电路的23%,测量结果与仿真吻合。     

Molecular Dynamics Simulations of Helium Behaviour in Titanium Crystals

Molecular dynamics simulations are performed to investigate the behaviour of helium atoms in titanium at a temperature of 30OK. The nucleation and growth of helium bubble has been simulated up to 50 helium atoms. The approach to simulate the bubble growth is to add helium atoms one by one to the bubble and let the system evolve. The titanium cohesion is based on the tight binding scheme derived from the embedded atom method, and the helium-titanium interaction is characterized by fitted potential in the form of a Lennard-Jones function. The pressure in small helium bubbles is approximately calculated. The simulation results show that the pressure will decrease with the increasing bubble size, while increase with the increasing helium atoms. An analytic function about the quantitative relationship of the pressure with the bubble size and number of helium atoms is also fitted.     

不同链长正构烷烃在Pt/SAPO-11催化剂上的临氢转化规律研究

采用SAPO-11分子筛制备的双功能催化剂,以碳链长度为10-14的正构烷烃为模型化合物,探索了不同碳数的长链正构烷烃临氢转化反应规律。结果表明,低温下不同碳数的正构烃都表现出较高的异构化选择性,改变反应温度使反应转化率控制在85%以下时,正构烷烃的异构化选择性可以达到90%左右;随着碳数和温度升高,正构烷烃由于发生明显的裂化反应导致转化率提高和异构化选择性降低。采用SAPO-11分子筛催化材料的双功能催化剂具有明显的产物择形异构效应,异构化产物以甲基位于端位和碳链中心的单侧链异构体为主,双(多)支链产物较少。长链正构烷烃在Pt/SAPO-11催化剂上的裂化反应在低转化率以加氢裂化为主,裂化产物的碳数呈均匀分布;在高转化率下以酸催化裂化为主,裂化产物的碳数分布呈现明显的不对称分布特征。     

亚/超临界乙醇中羟基和氢自由基作用下的纤维素液化行为

以水杨酸为羟基自由基(HO·)捕捉剂、四氯化碳为氢自由基(H·)捕捉剂,采用间歇高压反应釜对玉米秸秆纤维素在亚/超临界乙醇中的液化行为进行了研究,通过考察自由基捕捉剂用量、反应温度和反应时间对纤维素液化行为的影响,研究亚/超临界乙醇产生的HO·和H·自由基对纤维素的液化作用。结果表明,随着水杨酸用量增加(0-4mL),HO·浓度升高,生物油收率由29.3%提高至47.9%,固体残渣收率从26.7%降低至24.3%;反应温度从250℃升高至320℃,HO·活性随之增强,生物油收率由35.9%升高至58.2%,固体残渣收率由51.8%降低至20.4%;随着四氯化碳用量由0增加为2mL时,H·浓度降低,生物油收率由24.7%降低至20.7%,固体残渣收率由54.1%增加至59.1%;反应时间从0到30min,液化作用不断增强,生物油收率从8.7%升高至28.5%,固体残渣收率由86.3%下降至60.9%;30min之后,四氯化碳对H·活性的抑制加强,导致液化作用减弱,生物油收率有所下降。实验结果表明,乙醇在亚/超临界状态下能够产生HO·和H·,且HO·和H·浓度和活性与反应条件相关,对纤维素液化产物的收率及其分布具有明显的影响。     

基于人工传输线的小型平衡型Wilkinson功分器（英）

提出了一种基于人工传输线并采用双面平行带状线实现的小型平衡型Wilkinson功分器。该器件采用人工传输线取代传统传输线以减少电路尺寸,同时引入双面平行带状线结构用来实现功分器平衡的功能。设计的功分器尺寸仅为传统Wilkinson功分器的25%。测试结果表明,设计制作的平衡Wilkinson功分器在0.83 GHz至1.05 GHz带宽范围内相位平衡度1.28,幅度平衡度0.17 dB,回波损耗大于16.79 dB,端口隔离度大于16.21 dB。测量结果和仿真结果吻合良好,证实了该功分器具有良好的性能。     

1-芳基-5-苯并三唑基-1-戊烯的合成及其位置异构体的GC-MS研究

本文研究了1-芳基-5-苯并三唑基-1-戊烯(3和3')的两种通用合成方法, 并用色谱-质谱联用仪分析了四种不同异构体的组成。根据其MS谱图中[M-29]^+^·及[M-57]^+^·峰的强度, 可以方便地区分1-N和2-N烷基化产物。     

塞曼石墨炉原子吸收光谱法测定大鼠血,尿,肾,肝中的微量金

采用石英管加入少量硝酸高温消化的方法,用塞曼石墨炉原子分光光度计对服用含金救心丸的大鼠血,尿,肝,肾进行微量金的测定。测定方法简便快速,结果满意。