V掺杂二维MoS_2体系气体吸附性能的第一性原理研究

以芥子气和沙林为代表的毒剂具有毒性强、扩散快的特点,是一类杀伤力强、难以防护的化学战剂,对其快速高效检测是一项具有挑战性的课题.本文基于第一性原理计算方法研究了V掺杂对二维MoS_2气敏性能影响的机理,发现V原子向二维MoS_2的掺杂过程为自发的放热反应, V原子可以稳定掺杂于二维MoS_2超胞结构中的S空位上.掺杂进入二维MoS_2体系的V原子作为施主中心向周围Mo原子给出电子,从而提高了材料的导电能力.吸附能、吸附距离和吸附过程中的电子转移计算结果表明V的掺杂提高了二维MoS_2对气体分子的吸附能力,增强了吸附质分子与基底表面的电子相互作用,从而提高了二维MoS_2的气敏性能.     

去甲斑蝥素对人胰腺癌PANC-1 细胞凋亡作用的研究

目的 探讨去甲斑蝥素对人胰腺癌PANC-1细胞凋亡的作用及其机制。方法 将PANC-1 细胞株随机分为处理组 和对照组,处理组加入不同浓度的去甲斑蝥素培养24h后,CCK-8 法检测细胞增殖情况;流式细胞术分析细胞的凋亡情况;免疫印迹法检测细胞内质网应激和凋亡相关蛋白的表达;荧光定量PCR 技术检测细胞内质网应激和凋亡相关蛋白mRNA表达。结果 不同浓度去甲斑蝥素处理PANC-1细胞24h后,与对照组相比,能降低细胞的存活率并诱导其凋亡。与对照组相比,处理组中内质网应激和凋亡相关蛋白的表达水平均上调（均P＜0.05）,同时其mRNA 的表达水平亦均上调（均P＜0.05）。结论 去甲斑蝥素能明显抑制人胰腺癌PANC-1 细胞的生长并诱导其凋亡,并且具有浓度依赖性,这一作用可能是通过内质网应激介导的凋亡途径实现的。     

DNA分子结构的多态性研究：（Ⅱ）吖啶橙凝聚体变化诱导的质粒DNA？…

利用吸收光谱和荧光光谱方法，研究了吖啶橙（ＡＯ）与质粒ＤＮＡ水溶液，以及含胶束介抽的吖啶橙与质粒ＤＮＡ溶液体系的相互结合作用及减色效应。结果表明：吖啶橙时质粒ＤＮＡ的吸收光谱有减色效应；含十二烷基硫酸钠（ＳＤＳ）的ＡＯ水溶液体中，随着ＳＤＳ浓度的增加，其光谱结果表明由凝聚态向单体的转化。而在含十二烷基硫酸钠（ＤＳ）的ＡＯ与质粒ＤＮＡ溶液体系中，吖啶橙凝聚态随ＳＤＳ浓度的增加，对ＡＯ与质粒ＤＮＡ相互     

Electrical property effect of oxygen vacancies in the heterojunction of LaGaO_3/SrTiO_3

Density functional theory within the local density approximation is used to investigate the effect of the oxygen vacancy on the LaGaO_3/SrTiO_3(001) heterojunction. It is found that the energy favorable configuration is the oxygen vacancy located at the 3~(rd) layer of the STO substrate, and the antiferrodistortive distortion is induced by the oxygen vacancy introduced on the SrTiO_3 side. Compared with the heterojunction without introducing oxygen vacancy, the heterojunction with introducing the oxygen vacancy does not change the origin of the two-dimensional electron gas(2DEG), that is, the 2DEG still originates from the d_(xy) electrons, which are split from the t~(2g) states of Ti atom at interface; however the oxygen vacancy is not beneficial to the confinement of the 2DEG. The extra electrons caused by the oxygen vacancy dominantly occupy the 3d_(x~2-y~2) orbitals of the Ti atom nearest to the oxygen vacancy, thus the density of carrier is enhanced by one order of magnitude due to the introduction of oxygen vacancy compared with the density of the ideal structure heterojunction.     

复杂阴极保护体系三维有限元建模研究(英文)

滨海电厂常以天然海水作冷却水,其碳钢水室和钛管凝汽器在实施阴极保护过程中,要求钢电位应低于-0.85V(vs.SCE),电位过正则碳钢保护不足,而钛的电位则须高于-0.75V(vs.SCE),电位过负则易使钛管发生氢脆损伤.研究牺牲阳极阴极保护,需先得出两种金属在阴极保护过程中的电位分布.本文在设计室建立碳钢水室钛管模型,根据该实验体系阴极保护过程的(稳态极化和恒电流极化)测定获得两种金属有效的边界条件,用有限元(FEM)计算在一个牺牲阳极阴极保护状态得到三维电位分布.计算结果和测量结果基本一致,为优化阴极保护设计提供了理论依据.     

流量大小对混合流场特性等的影响

 在主、副气流各组份的流量比不变的情况下，改变输入氧碘化学激光器（COIL）光腔总气流流量，数值模拟给出了COIL拉伐尔喷管主、副气流混合状况和各物理量的分布等，通过对这些结果进行对比分析得出：输入COIL光腔总气流流量增加三倍，氧碘气流的混合状况稍稍变差，但Mach数和密度等的分布和变化规律基本不变。     

自由电子激光振荡器的三维数值模拟

仔细地考查了与三维自由电子激光振荡器物理方程组相应的３－Ⅰ程序的可靠性。在此基础上使用该程序计算、分析了在电子束与光束同轴条件下，当电子束参数如能散度、发射度、束流等参量改变时三维自由电子激光的一些基本规律。     

以Na2S2O4为还原剂光度法测定废水中硝基苯

对废水中硝基苯的分光光度测定法进行了改进。提出在碱性介质中,以连二亚硫酸钠(Na2S2O4)为还原剂将硝基苯还原为苯胺,经重氮化后与N (1 萘基) 乙二胺盐酸盐偶合生成紫红色化合物,其最大吸收波长为552nm,测定范围为0～2.4mg/L,摩尔吸光系数为3.36×104L·mol-1·cm-1。     

AFFINITY LABELLING OF E.coil LEUCYL-tRNA SYNTHETASE WITH 3''''-OXIDIZED tRNA~(Leu)

The E.coli leucyl-tRNA synthetase (E. C. 6. 1. 1. 4) was specifically labelled with 3'-oxidized tRNA~(Leu) (tRNA_(ox)~(Leu)).The procedure involves a Schiff's base formation and its subsequent reduction by sodium cyanoborohydride. Stoichiometric inactivation of aminoacylation was achieved with the incorporation of 1 mol of tRNA_(ox)~_(Leu) per mol LeuRS.On the other hand, the amino acid activation activity of LeuRS-tRNA_(ox) complex was partially inhibited. After extensive digestion of the complex by pancreatic ribonuclease, the amino acid activation activity was fully recovered, while the aminoacylation activity was not restored at all.The results suggest that the active sites responsible for the activities of LeuRS correlate with each other as well as differ from each other.