肼在金属表面上分解机理的理论研究

键指数归一-二次指数势(Unity Bond Index-Quadratic Exponential Potential,UBI-QEP)法被用于研究肼在Fe,Ru,Pt和Cu表面上的分解机理.研究结果表明,肼在金属上优先发生N—N键断裂,金属活性顺序是Ru~Fe>Pt>Cu,但不同金属上呈现出不同的产物选择性.在Fe,Ru上产物主要为N2和H2,其通过N2Hx物种形成的可能性较低,金属活性顺序为Ru>Fe;而在Cu,Pt上最终产物为NH3,N2和H2,其中H2和N2的形成可能部分源于中间体物种N2H的转化,金属的活性顺序为Pt>Cu

肼在金属表面上分解机理的理论研究

键指数归一-二次指数势(Unity Bond Index-Quadratic Exponential Potential,UBI-QEP)法被用于研究肼在Fe,Ru,Pt和Cu表面上的分解机理.研究结果表明,肼在金属上优先发生N—N键断裂,金属活性顺序是Ru~Fe>Pt>Cu,但不同金属上呈现出不同的产物选择性.在Fe,Ru上产物主要为N2和H2,其通过N2Hx物种形成的可能性较低,金属活性顺序为Ru>Fe;而在Cu,Pt上最终产物为NH3,N2和H2,其中H2和N2的形成可能部分源于中间体物种N2H的转化,金属的活性顺序为Pt>Cu

Pathways between superoxide and peroxide species on small La-O clusters

采用密度泛函理论方法考察了lA-O团簇上超氧物种与过氧物种间转化的连接途径.单重态下,团簇上单个超氧物种可通过一系列臭氧物种转化为过氧物种,且转化能垒较高;三重态下,单个超氧物种则并无与过氧物种间连接的途径.然而,lA-O团簇上两超氧物种间的相互作用及其转化也具单重态和三重态两条途径.三重态下,超氧物种可很容易地转化为过氧物种(O2+O2O22+O2),超氧物种与过氧物种处于快速的交换状态之中;单重态下,超氧物种转化为过氧物种则需较高的活化能垒,表明在单重态下这些氧物种具有较高的稳定性.Density functional theory calculations were used to investigate the connection between superoxide and peroxide species on La-O clusters.In the singlet state,a superoxide species can transition into a peroxide species by moving through a substantial energy barrier via a series of ozonides.In the triplet state,there is no connection between the two species,although there are two paths(singlet and triplet) that allow the interaction and subsequent transformation of two superoxide molecules on a La-O cluster.The superoxide species readily transitions to a peroxide species through a triplet pathway(O2–+ O2– O22– + O2),in which the superoxide species undergoes rapid exchange with the peroxide.In the singlet path,however,the superoxide species must move through a pronounced energy barrier to change into a peroxide species,demonstrating that these oxygen species are high- ly stable in the singlet state.supportedbytheNationalBasicResearchProgramofChina(973Program;2010CB732303); theNationalNaturalScienceFoundationofChina(21033006;21373169;20373054); theProgramforChangjiangScholarsandInnovativeResearchTeamintheUniversity(IRT1036)~

能量分解法在羰基配合物成键本质研究中的应用

通讯联系人, E-mail： [email protected]借助量子化学能量分解法的思想,以对Cr(CO)6及TMq(CO)6(TMq=Hf2-,Ta-,W,Re+,Os2+,Ir3+)中金属-羰基的成键中能量贡献的分解分析为例,对金属-羰基成键中不同类型的相互作用和成键本质进行了分析和总结,并与人们传统的认识进行了比较。国家基础科学人才培养基金(J0630429

Monte Carlo法模拟CO在Fe(100)表面的升温脱附

以类桥位的模型为基础，采用ＭｏｎｔｅＣａｒｌｏ算法，结合键级守恒－Ｍｏｒｓｅ势方法（ＢＯＣ－ＭＰ），模拟了ＣＯ在Ｆｅ（１００）表面上平躺式吸附，考虑了金属与吸附质（Ｍ—Ａ）、吸附质与吸附质（Ａ—Ａ）之间的相互作用，以研究小分子在金属表面上的ＴＰＤ谱图，分析了ＣＯ的解离过程和脱附过程对ＴＰＤ谱图的影响，结果表明，理论模拟与实验相

Screening of adjuvant enhancing cellular immune response induced by ESAT6-CFP10 fusion protein in mice

通讯作者：叶祥忠，E-mail：[email protected][中文文摘] 目的 筛选能增强特异性抗原早期分泌抗原靶6蛋白(Early secretory antigenic target6,ESAT6)-培养滤出液蛋白-10(Culture filtrate protein10,CFP-10)融合蛋白(E1C0)诱导小鼠细胞免疫应答的佐剂,建立基于细胞免疫应答的小鼠模型,以评价基于体外干扰素γ释放分析(IFNγrelease assay,IGRA)结核诊断方法中特异性刺激抗原E1C0的活性。方法 建立小鼠IFNγ双抗体夹心SABC-ELISA检测系统,并验证系统的线性、灵敏度、重复性和特异性。将BALB/c小鼠随机分为7组:E1C0+单磷酸类脂A(Monophosphoryl lipid A,MPL)+双十八烷基二甲基溴化铵(Dimethyl dioctadecylammonium bromide,DDA)组、E1C0+DDA组、E1C0+MPL组、E1C0+弗氏不完全佐剂(IFA)组、E1C0组、生理盐水组和MPL+DDA联合组,每组6只,经小鼠后肢内侧皮下免疫3次,间隔2周,免疫剂量为:E1C0100滋g/只,MPL25μg/只,DDA250μg/只,IFA100滋l/只。末次免疫4周后处死小鼠,无菌取脾,分离脾淋巴细胞,加入E1C0进行培养,MTT法检测特异性淋巴细胞增殖反应,ELISA法检测培养上清中IFNγ水平。采用筛选出的最佳佐剂与抗原组合免疫3批BALB/c小鼠,进行IFNγ诱生测定。结果 检测系统的线性范围为:40～2560pg/ml(R>0.98);灵敏度为40pg/ml;变异系数(CV)0.05)。结论 E1C0与MPL和DDA联合免疫所诱导的小鼠Th1型细胞免疫应答最强,成功建立了用于评价刺激抗原E1C0活性的小鼠模型。[英文文摘]Objective To screen the adjuvant enhancing the cellular immune response induced by early secretory antigenic target 6（ESAT6）-culture filtrate protein-10（CFP10）in mice, and establish an animal model based on cellular immunγe response for evaluation of activity of specific stimulating antigen E1C0 in IFNγ release assay（IGRA）for diagnosis of tuberculosis（TB）. Methods mDouble antibody sandwich SABC-ELISA system for mouse IFNγ was developed and verified for linearity, sensitivity, reproducibility and specificity. BALB/c mice were randomly divided into seven groups, 6 for each, and immunized s.c. with E1C0 + monophosphoryl lipid A（MPL）+ dimethyl dioctadecylammonium bromide（DDA）, E1C0 + DDA, E1C0 + MPL, E1C0 + IFA, E1C0, physiological saline and MPL + DDA for 3 times, respectively, each at an interval of 2 weeks. The dosages of E1C0, MPL, DDA and IFA for immunization were 100 μg, 25μg, 250μg and 100 μl, respectively. The mice were killed 4 weeks after the last immunization, and their spleens were collected aseptically, from which splenic lymphocytes were isolated, cultured with E1C0, then determined for proliferation level by MTT method, and for IFNlevel in culture supernatant by ELISA. Three batches of BALB/c mice were immunized with the screened adjuvant combined with antigen, and determined for IFNγ induced. Results The linear range, sensitivity and CV value of developed SABC-ELISA system were 40 ~ 2 560 pg / ml（R > 0. 98）, 40 μg/ml and less than 15%respectively, by which all the detection results of IFN酌in rat, guinea pig and rabbit sera were negative. The stimulating indexox（SIs） of specific lymphocyte proliferation in E1C0 + MPL + DDA, E1C0 + IFA and E1C0 + DDA groups were significantly higher than those in physiological saline group （P < 0. 01）. The IFN酌level secreted by lymphocytes in E1C0 + MPL + DDA group after stimulation with E1C0 in vitro was significantly higher than those in other groups （P < 0. 001）. No significant differences were observed in IFNγ levels induced in 3 batches of mice in E1C0 + MPL + DDA group（P > 0. 05）. Conclusion The immunization with E1C0 in a combination with MPL and DDA elicited a strong Th1 cellular immune response in mice. Mouse model for evaluation of activity of E1C0 antigen was successfully established

RIBLL上RIB的产额计算、分离和控制

本文概述了关于双消色次级束系统的束流传输效率的程序计算，及其相关的物理过程。程序包含了束流与靶，降能片之间的各种反应。描述并分析了二次束流传输系统。还介绍了RIBLL中束流诊断元件的功能及其控制，并给出了实验初步结果与程序计算结果的比较