用金属卟啉络合物引发合成高分子量聚醚

介绍了用四苯基卟啉铝络合物催化体系合成高分子量聚醚的方法。该聚合过程显示出一种持续特性。产物具有均一的链长和极窄的分子量分布，且数均分子量Ｍｎ可通过改变单体与引发剂的摩尔比来控制。     

凝胶色谱法表征我国几种有代表性超滤膜的截留率——分子量曲线

本文考察了凝胶色谱法的操作压力和进料流速的影响。对国内具有代表性的几种平板超滤膜(聚砜、聚砜酰胺、醋酸纤维素、聚丙烯腈、聚氯乙烯)以及聚砜中空纤维超滤膜的截留率——分子量曲线进行了测定。并给出它们的切割分子量数据。     

Molecular modeling of antibody-antigen complexes between the Brucella abortus O-chain polysaccharide and a specific monoclonal antibody

A molecular model of the binding site of an anti-carbohydrateantibody (YsT9.1) has been developed using computer-assistedmodeling techniques and molecular dynamics calculations. Sequencehomologies among YsT9.1 and the Fv regions of McPC603, J539and human Bence-Jones protein REI, all of which have solvedcrystal structures, provided the basis for the modeling. Thegroove-type combining site model had a topography which wascomplementary to low energy confonners of the polysaccharide,a Brucella O-antigen, and the site could be almost completelyfilled by a pentasaccharide epitope in either of two dockingmodes. Putative interactions between this epitope and the antibodyare consistent with the known structural requirements for bindingand lead to the design of oligosaccharide inhibitors that probethe veracity of the modeled docked complex. Ultimately boththe Fv model and the docked complex will be compared with independentcrystal structures of YsT9.1 Fab with and without pentasaccharideinhibitor, currently at the stage of refinement.     

分子筛自控系统原理

介绍分子筛的主要用途,阐述分子筛自动控制原理及故障形成原理.     

The reduction/oxidation behaviour of MnAPO-5 as studied by ESR spectroscopy

It is shown by ESR spectroscopy that Mn²⁺ ions in MnAPO-5 are oxidized to Mn³⁺ during calcination atT475 K. Mn²⁺ occupies variously distorted tetrahedral positions within the framework and in extra-lattice sites. Octahedrally coordinated Mn²⁺ presumably located in the channels becomes detectable after adsorption of water. The ESR spectra of reduced MnAPO-5 show line-narrowing due to spin exchange interactions. The material behaves reversible in redox cycles at temperatures near 500 K.     

High-temperature oxidation of SiC in a glow-discharge oxygen plasma

The oxidation kinetics and structure of the oxide scales formed on high-density SiC were studied in molecular oxygen at 740 Torr and in a glow-discharge oxygen plasma at 0.1 Torr at temperatures of 1000, 1100, and 1200°C. The monatomic oxygen formed by the glow discharge markedly increased the reaction rate and the vaporization of some of the oxidation products. The marked differences in kinetics suggest that the rate-controlling step during oxidation in molecular oxygen is the dissociation of adsorbed diatomic oxygen to the monatomic species. Films formed in molecular oxygen were mostly amorphous SiO₂ with small inclusions of SiC and graphite, whereas films formed in dissociated oxygen were primarily amorphous SiO₂ containing SiO, S₂O₃, and the coesite form of SiO₂.     

基于计算缓存方法的分子动力学程序性能优化

分子动力学数值模拟程序在现代高性能计算机上的计算效率往往很低,只能发挥系统峰值性能的几个百分点。本文对并行分子动力学程序PMD3D在联想深腾6800超级计算机上进行性能优化。通过性能分析,我们发现粒子相互作用力计算中相互关联的浮点运算严重影响了处理器的指令级并行效率,为此我们应用计算缓存的方法,将大量不规则的浮点计算进行缓存,达到一定规模后再进行向量化计算。这样使得单机性能在优化后提升4倍多,达到处理器峰值性能5.2GFlops的32.3%。最后,在深腾6800的64个节点的256个CPU上进行了并行性能测试,达到峰值运算性能1.3万亿次的27%。     

Internet宏观拓扑的协议映射与分析

从协议角度,利用拓扑学和图论方法研究了Internet宏观拓扑的网络性能和形成机理。在给定Internet宏观拓扑的图论定义后,通过找到一个协议通信模式到Internet宏观拓扑的可行映射条件,进而分析了Internet宏观拓扑的连通度和平均拓扑距离。结果表明Internet宏观拓扑的形成机理源于协议的无限空间换取有限时间效应的设计原理,使得Internet可以实现实时通信,即在满足网络可靠性的同时,又保证网络的有效性。     

改进的分子设计方法在萃取剂选择中的应用

为解决萃取精馏中的萃取剂选择问题,本文提出一种改进的萃取剂分子设计方法,其特点是分别考察萃取剂基团在待分离体系中的溶解性能和分离选择性,结合Gani的官能团预选经验规则,对基团做一个较全面的筛选.以乙酸-水体系的萃取剂选择为实例证明,该方法有效解决了分子设计过程中的组合爆炸问题和基团选择的纯经验性的局限,提高了萃取剂选择的效率和准确性,为试验和工业生产提供了理论指导.     

Metal Single-Site Molecular Complex–MXene Heteroelectrocatalysts Interspersed Graphene Nanonetwork for Efficient Dual-Task of Water Splitting and Metal–Air Batteries

Development of multifunctional electrocatalysts with high efficiency and stability is of great interest in recent energy conversion technologies. Herein, a novel heteroelectrocatalyst of molecular iron complex (Fe_MC)-carbide MXene (Mo₂TiC₂T_x) uniformly embedded in a 3D graphene-based hierarchical network (GrH) is rationally designed. The coexistence of Fe_MC and MXene with their unique interactions triggers optimum electronic properties, rich multiple active sites, and favorite free adsorption energy for excellent trifunctional catalytic activities. Meanwhile, the highly porous GrH effectively promotes a multichannel architecture for charge transfer and gas/ion diffusion to improve stability. Therefore, the Fe_MC–MXene/GrH results in superb performances towards oxygen reduction reaction (ORR), oxygen evolution reaction (OER), and hydrogen evolution reaction (HER) in alkaline medium. The practical tests indicate that Zn/Al–air batteries derived from Fe_MC–MXene/GrH cathodic electrodes produce high power densities of 165.6 and 172.7 mW cm⁻², respectively. Impressively, the liquid-state Zn–air battery delivers excellent cycling stability of over 1100 h. In addition, the alkaline water electrolyzer induces a low cell voltage of 1.55 V at 10 mA cm⁻² and 1.86 V at 0.4 A cm⁻² in 30 wt.% KOH at 80 °C, surpassing recent reports. The achievements suggest an exciting multifunctional electrocatalyst for electrochemical energy applications.