Free energy simulations of the HyHEL-10/HEL antibody-antigen complex

Free energy simulations are reported for the N31^L-D mutation,both in the HyHEL-10-HEL antibody-lysozyme complex and in theunliganded antibody, using the thermo-dynamic-cycle perturbationmethod. The present study suggests that the mutation would changethe free energy of binding of the complex by –5.6 kcal/mol(unrestrained free energy simulations), by –0.5 kcal/mol(free energy simulations with a restrained backbone) and by1.8 kcal/ mol (Poisson-Boltzmann calculations, which also usea restrained geometry model). A detailed structural analysishelps in estimating the contributions from various residuesand regions of the system. Enhanced recognition of HEL by themutant HyHEL-10 would arise from the combination of thermodynamicallymore favorable conformational changes of the CDR loops uponassociation and subsequent charge pairing with Lys96 in theantigen.     

高分子材料辐射接枝苯乙烯的研究进展

对各高分子材料辐射接枝苯乙烯的动力学，接枝方法及接枝材料的应用进行了综述，讨论限辐射剂量，剂量率，温度，后效应，溶剂，添加剂和高分子材料厚度及结晶性等方面对接枝反应的影响。     

Non-steady-state model for kinetics of free radical polymerization, 4. Direct thermal initiation

This paper deals with the non-steady-state kinetics of direct thermal initiated polymerization. The initiation is assumed to be a bimolecular reaction of the monomer. The relationship between the radical concentration and the monomer conversion is rigorously derived. In further treatment a few very close approximations are introduced based on the fact that the number of monomer molecules reacting in the initiation step is much less than that consumed in the propagation step for a process producing high polymer, and the value of the rate constant for propagation or chain transfer is much lower than that for chain termination. Expressions for various molecular parameters, such as molecular weight distribution, number-average and weight-average degrees of polymerization, and dispersity, are given. Several numerical examples are provided.     

A method of estimating the standard gibbs free energy of formation

Standard Gibbs free energy of formation (ΔG_f⁰), an important property needed in design calculations has been estimated using molar refraction, R_M. The linear relationships derived between ΔG_f⁰ and R_M tested with the data on 8 series of hydrocarbons at 228 compounds yielded average deviations comparable to the methods cited in recent literature. The method can be used as an alternative to the existing ones, because of its simplicity combined with reasonable accuracy.     

用复合烷基锂引发丁二烯聚合

对以环己烷为溶剂、四氢呋喃为微观结构调节剂、复合烷基锂为引发剂的丁二烯聚合反应过程进行了研究，考察了不同引发温度、不同配比的复合烷基锂对聚合反应的影响，并与以正丁基锂为引发剂的丁二烯聚合反应过程进行了比较。     

Influence of two-step process and of different stoichiometric ratios on morphologies generated in castor oil epoxy resins

Phase separation during polymerization was studied in a model system consisting of a diepoxide based on diglycidyl ether of bisphenol A (DGEBA), variable amounts of ethylenediamine (EDA) and the mass of castor oil (CO) necessary to obtain a mass fraction equal to 0-15 in a final system where the stoichiometric ratio of amine to epoxy equivalents, r, was equal to 1. A two-step polymerization process was performed by curing first a system with r = 0-5, during variable times before phase separation, and then carrying the system to r = 1. Thermodynamic analysis of samples with different r values led to a linear relationship between the Flory-Huggins interaction parameter and r. The concentration (P) and average size (D?) of dispersed-phase particles followed opposite trends, i.e. P increased while D? decreased, when either r was increased or the time of curing in the first step of a two-step process was decreased. This was explained by assuming that the competition between nucleation and growth was determined by the viscosity at the cloud point, η_cp. Low values of η_cp favoured growth over nucleation and led to fewer but larger particles.     

超微粒乳剂的制备及量子尺寸效应的研究

本文制备了四种不同粒度的超微粒AgBr照相乳剂,用X射线衍射技术对其粒子的大小进行了测定;观察到乳剂的紫外吸收峰随晶体颗粒的减小表现出逐渐蓝移;本文提出晶体表面的悬键的存在使得纳米晶体的平均键能升高,并对纳米AgBr乳剂的量子尺寸效应进行了解释。     

分子结构对增塑聚氯乙烯性能的影响

研究了聚合度、分子量分布和支化结构对增塑聚氯乙烯加工流变性能和物理力学性能的影响。结果表明，增塑ＰＶＣ的加工流变性能随聚合度的增加而恶化；拓宽分子量分布和引入支化结构均有利于加工流变性能的提高；增塑ＰＶＣ的拉伸强度随聚合度的增加而提高，而压缩永久变形却随之减小；分子量分布对物理力学性能的影响不大；支化ＰＶＣ的拉伸强度略有下降。     

无间隙原子钢的微观结构特征和塑性应变比

采用Ｘ射线衍射的ＯＤＦ和ＬＰ分析技术，ＳＥＭ电子通道花样和蚀坑技术观测，研究了超深冲无间隙原子钢板的微观结构特征。结果表明：控制化学成分、保证基体纯净、优选工艺参数，促进强的γ－〈１１１〉∥Ｎ．Ｄ纤维织构的形成是获得优异成型性的关键。用ＣＭＴＰ方法，由ＯＤＦ织构数据从理论计算了塑性应变比（ｒ），表明ｒｍ值高达３．１８。文中讨论了再结晶织构形成机制。