Theoretical Study on Beryllium/Fluorine-doped Carbon Cluster Anions BeCn–(n=1-8)、BeCn2–(n=4-14) and CnF–(n=1-11)

 本文对掺杂铍、氟的碳团簇负离子BeCn-(n=1-8)、BeCn-(n=4-14)和CnF-(n=1-11)进行了理论研究。首先应用分子图形学设计模型，然后使用分子力学方法初始优化和量子化学精细优化相结合的方法，最终得到在密度泛函B3LYP/6-31G*水平上多种可能的优化构型，通过计算振动频率找出其中稳定的同分异构体构型。同时在B3LYP/6-311+G*水平上对优化后的结构进行了单点能量计算，以确定其基态构型。根据对基态构型的NBO电荷分布和价键结构的分析，总结了基态构型的结构规律。应用成键性质、电子亲和能EA、相邻团簇之间的能量差ΔEn、增量结合能ΔEI和解离通道计算的奇偶变...The dissertation was devoted to the theoretical study on beryllium-doped carbon cluster anions BeCn-(n=1-8), BeCn2-(n=4-14) and fluorine-doped carbon cluster anions CnF-(n=1-11). Using the software of molecular graphics we designed numerous models, and carried out initial geometry optimization with molecular mechanics. Geometry optimization and calculation of vibration frequencies were conducted b...学位：理学硕士院系专业：化学化工学院化学系_物理化学(含化学物理)学号：20022506

分子信标探针用于PCR检测对虾白斑杆状病毒

将对虾白斑杆状病毒的一段特异性DNA设计成分子信标探针 ,用于该病毒的PCR检测 .温度与荧光强度之间的关系表明 ,所设计探针的发夹既可以形成也可以打开 ,符合PCR对分子信标探针的要求 .结果表明 ,在PCR同时加入分子信标探针不影响PCR扩增 ,分子信标探针只能与目的DNA杂交 ,具有较高的特异性 .随着PCR循环数的增加以及含目的DNA的质粒拷贝数的增加 ,荧光强度都随之增

某院鲍曼不动杆菌血流感染治疗方案的制定

目的:制定某院鲍曼不动杆菌血流感染的治疗方案。方法:收集某院2015-2016年血标本培养出的鲍曼不动杆菌39株,测定对氨苄西林舒巴坦,替加环素,亚胺培南,美罗培南的最低抑菌浓度。运用蒙特卡洛方法计算不同方案的达标概率(PTA)和累积反应分数(CFR)。结果:氨苄西林舒巴坦3 g q6h对鲍曼不动杆菌的CFR为66.05%,替加环素50 mg q12h,100mg q12h的CFR分别为95.75%和99.77%,亚胺培南1 g q8h,q6h和美罗培南1 g q8h,q6h的CFR分别是67.74%,96.56%和74.19%,88.8%。结论:某院鲍曼不动杆菌血流感染时,经验选择可用替加环素50 mg q12h,100 mg q12h和亚胺培南1 g q6h方案。目标治疗应根据最低抑菌浓度(MIC)情况选择方案

Plant Regeneration in vitro of Cuscuta chinensis Lam.

选取萌发3～5d、长度3～5cm的中国菟丝子(Cuscuta chinensis Lam.)幼苗,将其分为上、中、下3部分并作为外植体进行离体培养与植株再生研究。结果表明,其上、中部片段更适宜愈伤组织诱导;诱导培养基以添加1mgL-1NAA和1mgL-1BA的MMS培养基效果最好,此培养基也可用于愈伤组织的继代培养,愈伤组织在上述培养基中已生长一年之久。分化培养基为添加1mgL-1BA的MMS培养基,平均每块愈伤组织可以产生2.8株植株。An efficient method of callus induction and plant regeneration of Cuscuta chinensis was established.The seedlings germinated for 3~5 d and about 3~5 cm length were selected as explants,and then divided into three parts,upper,middle and lower.Callus were inducted from upper or middle parts of seedlings on a modified Murashige and Skoog(MMS)medium supplemented with 1 mg L-1 NAA and 1 mg L-1 BA.The calli have been subcultured on such medium for over a year.Shoot regeneration from callus was achieved on MMS medium containing 1 mg L-1 BA and could obtain 2.8 shoots per callus

血流感染的耐碳青霉烯类鲍曼不动杆菌的分子机制及临床研究

目的探讨血流感染的耐碳青霉烯类鲍曼不动杆菌（CRAB）耐药机制,分析菌株同源性及患者的临床特征,为CRAB的感染控制提供实验依据。方法采用Bact/Alert 3D全自动血培养系统进行血培养,细菌鉴定和药敏使用Vitek-2 Compact全自动微生物分析系统。对2010年6月—2016年5月临床血流感染患者分离到的27株碳青霉烯类药物（亚胺培南和/或美罗培南MIC≥16μg/m L）耐药的CRAB复苏菌株,重新采用Vitek-MS质谱分析仪鉴定,采用改良Hodge试验检测碳青霉烯酶,PCR法检测B类酶基因(blaNDM、blaIMP和blaVIM)和D类酶基因(blaOXA-23、blaOXA-24、blaOXA-51和blaOXA-58)并测序比对。采用MALDI-TOF分析菌株同源性,并分析患者的临床资料及感染相关信息。结果血流感染的CRAB绝大多数对常用抗生素耐药。27株CRAB改良Hodge试验均阳性。所有CRAB均未检测到B类酶基因(blaNDM、blaIMP和blaVIM);25株CRAB同时检测到blaOXA-23和blaOXA-51;另2株CRAB则为blaOXA-58阳性。采用Vitek-MS进行同源性分析,细菌分成3大簇（Ⅰ型13株、Ⅱ型12株、Ⅲ型2株）。85.2%（25/27）患者来自重症监护病房或专科的监护病床,原发感染灶以肺部炎症最常见（11例）。所有的患者在血培养出CRAB前的30d内均有抗菌药物使用史,使用频率较高的抗菌药物有:碳青霉烯类、氟喹诺酮类、头霉素类。15例CRAB血流感染患者死亡。结论厦门地区的CRAB以D类产碳青霉烯酶OXA-23和OXA-51最为多见。CRAB血流感染的原发感染多为肺部炎症。福建省卫生联合资金面上项目(No.2016J01643

Preparation and Characterization of Presulfidation-Free MoNiP/Al_2O_3 Catalyst for Thiophene Hydrodesulfurization

[中文文摘]在Mo-Ni-P-O浸渍液中添加一定量的极性有机物如柠檬酸等,采用共浸渍法制备了一种不需预硫化和焙烧也具有较高加氢脱硫活性的MoNiP/Al2O3催化剂,并用N2吸附、程序升温还原、X射线光电子能谱、红外光谱和元素分析对催化剂进行了表征.结果表明,柠檬酸的添加削弱了金属组分与载体间的相互作用,有利于金属组分在载体表面的分散,且改善了催化剂的还原性,使催化剂在与含硫反应物料接触过程中自发硫化,从而有利于催化剂加氢脱硫活性的提高.[英文文摘]A new type of MoNiP/Al2O3 catalyst for thiophene hydrodesulfurization was prepared by the co-impregnation method, wherein a suitable amount of citric acid was added in the Mo-Ni-P-O impregnation solution. The catalyst exhibits high activity for thiophene hydrodesulfurization under presulfidation- and calcination-free conditions. The catalyst was characterized by N2 adsorption, temperature-programmed reduction, X-ray photoelectron spectroscopy, infrared spectroscopy, and elemental analysis methods. The effect s of cit ric acid on the structure and activity of the MoNiP/ Al2O3 catalyst were studied. The result s show that the addition of cit ric acid weakens the interaction between the active metal components and support , improves dispersion of active metal component s on the support surface , and promotes the reduction and sulfidation of the catalyst by sulfur-containing feedstocks. Therefore, the hydrodesulfurization activity of the catalyst is improved.国家重点基础研究发展计划(973计划, 2004CB217805); 厦门大学科技创新项目(XDKJCX20051002)

重庆市主城区长江和嘉陵江水中有机污染物对斑马鱼胚胎仔鱼的毒性研究

目的以重庆市主城区大溪沟(嘉陵江)和寸滩(长江)两个点为代表,研究2004~2005年度重庆市水源水中有机污染物的组成和对斑马鱼胚胎仔鱼的毒性。方法固相萃取法萃取水中有机污染物,GC/MS检测有机污染物的种类;将萃取的有机污染物溶于DMSO中,并用斑马鱼胚胎仔鱼实验研究水中有机污染物对斑马鱼胚胎孵化率和仔鱼畸形率的影响。结果四个水样中均可检出有机污染物,污染物的种类以酞酸酯类和多环芳烃类为主;污染物可导致斑马鱼胚胎孵化率降低及仔鱼畸形率增加,其毒性呈现出时间和剂量依赖性;同一采样点中,枯水期水样毒性大于

Electric-field-induced selective catalysis of single-molecule reaction

随着单分子电学检测技术的迅速发展，分子电子学的研究不再局限于分子电子学器件的构筑及其电学性质的测量，而且扩展到单分子尺度化学反应过程的探索。然而目前相关的研究仍然局限于理论计算方面，在单分子尺度上实时监测和调控化学反应的活性和选择性是化学领域的长期目标和挑战。针对这一挑战，洪文晶教授课题组与程俊教授课题组合作，自主研发了精密科学仪器，将单个有机分子定向连接在两个末端尺寸为原子级的电极之间，解决了化学反应中分子取向控制的问题.理论计算结果证实了定向电场可以有效地稳定化学反应的过渡态，从而降低反应能垒。该研究工作在化学化工学院洪文晶教授、程俊教授、能源材料化学协同创新中心（iChEM）刘俊扬副研究员的共同指导下完成，由硕士研究生黄晓艳、iChEM博士研究生唐淳、博士研究生李洁琼以及兰州大学的陈力川博士作为共同第一作者，化学化工学院师佳副教授、陈招斌高级工程师、夏海平教授和田中群教授，萨本栋微纳研究院杨扬副教授、环境与生态学院白敏冬教授以及兰州大学张浩力教授参与了研究工作的讨论并给予指导，博士后乐家波、博士研究生郑珏婷、张佩（已毕业）、李瑞豪、李晓慧也参与了研究工作。Oriented external electric fields (OEEFs) offer a unique chance to tune catalytic selectivity by orienting the alignment of the electric field along the axis of the activated bond for a specific chemical reaction; however, they remain a key experimental challenge. Here, we experimentally and theoretically investigated the OEEF-induced selective catalysis in a two-step cascade reaction of the Diels-Alder addition followed by an aromatization process. Characterized by the mechanically controllable break junction (MCBJ) technique in the nanogap and confirmed by nuclear magnetic resonance (NMR) in bottles, OEEFs are found to selectively catalyze the aromatization reaction by one order of magnitude owing to the alignment of the electric field on the reaction axis. Meanwhile, the Diels-Alder reaction remained unchanged since its reaction axis is orthogonal to the electric fields. This orientation-selective catalytic effect of OEEFs reveals that chemical reactions can be selectively manipulated through the elegant alignment between the electric fields and the reaction axis.This work was supported by the National Key R&D Program of China (2017YFA0204902), the National Natural Science Foundation of China (21722305, 21703188, 21673195, 21621091, 51733004, 51525303, and 91745103), the China Postdoctoral Science Foundation (2017M622060), and the Young Thousand Talents Project of China. 该工作得到国家自然科学基金委（21722305、21703188、21673195、51733004、51525303、91745103），国家重点研发计划课题（2017YFA0204902），中国博士后面上基金（2017M622060）的资助，以及固体表面物理化学国家重点实验室、醇醚酯化工清洁生产国家工程实验室、能源材料化学协同创新中心的支持

低龄DDH患儿初次开放复位术中股骨截骨必要性的前瞻性随机对照试验研究方案

回顾性研究发现,股骨截骨术并非低龄DDH患儿手术治疗所必须的,而应根据患儿具体情况合理选择;本研究通过多中心前瞻性研究进一步探讨对于18个月至3岁DDH患儿是否要行股骨截骨术。FSODDH项目为一项多中心前瞻性随机对照临床试验研究。研究设计拟招募200名单侧低龄DDH患儿,随机分成股骨截骨组(n=100)和股骨不截骨组(n=100)。股骨截骨组患儿全部采取髋关节开放复位术、骨盆截骨术及股骨截骨术治疗;股骨不截骨组患儿全部采取髋关节开放复位术及骨盆截骨术治疗;术后定期随访至少2年。收集术前、术后1周、术后1个月、术后3个月、术后6个月、术后1年及术后2年的髋关节正位X线影像资料,比较两组患儿的髋臼指数、股骨头坏死率、再脱位率、术中出血量、手术时间和住院天数等临床指标。这一多中心前瞻性研究将能为低龄DDH患儿是否需行股骨截骨术提供循证医学证据

Preparation and characterization of presulfidation-free MoNiP/Al2O3 catalyst for thiophene hydrodesulfurization

A new type of MoNiP/Al2O3 catalyst for thiophene hydrodesulfurization was prepared by the co-impregnation method, wherein a suitable amount of citric acid was added in the Mo-Ni-P-O impregnation solution. The catalyst exhibits high activity for thiophene hydrodesulfurization under presulfidation- and calcination-free conditions. The catalyst was characterized by N-2 adsorption, temperature-programmed reduction, X-ray photoelectron spectroscopy, infrared spectroscopy, and elemental analysis methods. The effects of citric acid on the structure and activity of the MoNiP/Al2O3 catalyst were studied. The results show that the addition of citric acid weakens the interaction between the active metal components and support, improves dispersion of active metal components on the support surface, and promotes the reduction and sulfidation of the catalyst by sulfur-containing feedstocks. Therefore, the hydrodesulfurization activity of the catalyst is improved