APPLICATION OF MOLECULAR ORBITAL THEORY TO ANALYSIS OF PHASE STABILITY FOR ALLOYS

The critical _d vahues ( _ ) of the γ/(γ+σ).γ/(γ+μ) and γ/(γ+γ') phase boundaries insome ternar alloy phase diagrams at various temperatures are calculated by averaging the _d values of sererai selected characteristic points at the phase boundaries.Approxmateequations for the temperature dependence of the critical _d of γ/(γ+σ).γ/(γ+μ) andγ/(γ+γ') phase boundaries are established.The accuracy of the analysis is discussed in detail.It is found for the first time that the average value of the bondorder _ at the phase boundaries ts also approximatelr a constant and therefore a criticalaverage bond order _ like - can be introduced for the analysts of phase stability     

分子动力学在材料科学中的应用

分子动力学方法是进行物质原子或分子层次计算机模拟时所采用的一种基本方法。通过分子动力学模拟，可以给出原子尺度上材料及其演化过程细节的可能性，具有无先例的准确性，使材料设计和性能预测成为可能。本文分析了分子动力学模拟的基本原理和算法；综述了分子动力学在材料科学中的应用，介绍了最近发展的第一原理分子动力学模拟，指出材料科学中第一原理分子动力学模拟的应用还有待进一步发展。     

分子动力学模拟铜纳米团簇的结构稳定性

利用分子动力学研究了原子数为13～1 055的铜纳米团簇.结果表明:随着尺寸的减小,铜纳米团簇的结构发生晶体→非晶→晶体→非晶→晶体→非晶的转变.团簇平均原子结合能随着尺寸的减小而减小,且只依赖于短程有序,这说明了团簇平均原子结合能一般不能够作为非晶与密堆结构晶体转变的判据.平均原子间距不但依赖于团簇的尺寸,且对团簇结构的变化敏感,可以作为非晶与密堆结构晶体转变的一个判据.对偶分布函数的研究表明,大尺寸团簇的内部和表层原子结构都表现出晶格收缩效应,且不同于相应块体晶格,这表明了目前文献中关于团簇的块体加表面模型与壳核模型都有待改进.     

ANN valuation model of material LCIA profile

Weighting model is the only valuation model of life cycle impact assessment(LCIA) profile now. It simplifies evaluation function into linear function, and makes the determination of weighting factor complicated. Therefore the valuation of LCIA profile is the most critical and controversial step in life cycle assessment(LCA). Development on valuation models, which are understood easily and accepted widely, is urgently needed in the field of LCA.The modeling approaches for the linear evaluation function were summed up. The modeling approaches for the nonlinear evaluation function were set up by function approximation theory, which include choosing preference products, forming preference data, establishing artificial neural network(ANN) and training ANN by preference data.By selecting 7 material products as preference product, experience was done with modeling approaches of the nonlinear evaluation function. The results show that the modeling approaches and valuation model of the nonlinear evaluation function are more practical than the weighting model.     

新型超高相对分子量阳离子聚丙烯酰胺的合成

研究了由过硫酸铵、甲醛次硫酸氢钠、功能性单体 DA及其它助剂组成的低温复合引发体系引发丙烯酰氧乙基三甲基氯化铵 (AETMAC)与丙烯酰胺 (AM)水溶液绝热聚合。考察了影响共聚物特性黏数[η]的因素 :单体浓度 1 8%～ 3 2 % ,引发剂浓度 (9～ 3 0 ) mg/L ,功能单体浓度 (2 .9～ 2 3 .2 )× 1 0 - 3mol/L。由该低温复合引发体系在适宜条件下引发 AETMAC/AM共聚合 ,可得到溶解性能很好、阳离子度为 1 0 %～70 % ,分子量 (1～ 2 )× 1 0 7的 P(AETMAC-AM)干粉。     

镍系聚丁二烯橡胶生产技术进展

介绍了近几年国内外镍系顺丁橡胶生产技术的进展情况，内容涉及分子量调节技术、催化剂配置技术、节能降耗的气相聚合、本体聚合工艺及橡胶后处理过程中使用的热泵技术、螺杆挤压工艺，同时也对国内外顺丁橡胶新型防老剂的使用情况及其新品种的开发进行了简要介绍。     

Effect of hydrogen spillover on the hydrogenation of 1-hexene over diluted carbon molecular sieve supported Pt catalyst

Pt supported on a carbon molecular sieve (Pt/CMS) was prepared by pyrolysis of polyfurfuryl alcohol containing pre-reduced Pt particles. The catalysts were characterized by hydrogen chemisorption, XRD, N₂ adsorption/desorption and TEM. Hydrogen chemisorption showed that not all the Pt particles were exposed to H₂ molecules. Oxidation treatment made Pt particles more accessible to H₂. Catalyst activity was evaluated by hydrogenation of 1-hexene. Hydrogen spillover was demonstrated by diluting Pt/CMS with activated carbon or hydrogen type zeolite Y. The initial conversion of 1-hexene was increased from 86.5% to 98.5% and to 100% when Pt/CMS was diluted with activated carbon and hydrogen type zeolite, respectively. The high initial conversion was sustained for 6 h in the presence of diluents while the conversion decreased quickly for Pt/CMS alone.     

超高相对分子质量聚乙烯纤维粘合涂层用水乳型聚丙烯酸酯微乳液的合成

以甲基丙烯酸甲酯(MMA)、丙烯酸丁酯(BA)、丙烯酸(AA)及丙烯酸羟乙酯(HEA)为单体,以十二烷基硫酸钠(SLS)、OP-10和正辛醇的复合物为乳化剂,当m(BA)∶m(MMA)∶m(AA)∶m(HEA)=50∶50∶3∶10、w(乳化剂)=13%、反应温度为80℃及反应时间为3h时,合成了可用于超高相对分子质量聚乙烯纤维粘合涂层的水乳型聚丙烯酸酯微乳液,单体转化率为99 8%,乳胶粒径为30nm,乳液膜的玻璃化温度为-28℃,应用工艺简单,涂层粘附性好、柔软、耐磨。     

高性能纤维的弯曲疲劳断裂研究

在自制弯曲疲劳装置上 ,对 3种高强对位芳纶及超高相对分子质量聚乙烯纤维 (Dyneema SK65 )进行双面弯曲疲劳试验。结果表明 ,Twaron 2 0 0 0弯曲疲劳寿命的自然对数与预加应力、弯曲角度呈线性关系 ,Dyneema SK65弯曲疲劳寿命明显长于对位芳纶 ,Twaron 2 0 0 0 ,Kevlar 12 9相近 ,都比Kevlar 2 9略长 ;高强型对位芳纶的弯曲疲劳断裂断口芯层呈现出“毛笔头”或“拔丝形”原纤化分裂形态 ,超高相对分子质量聚乙烯纤维弯曲疲劳断裂断口有明显的脆性折断形态 ,无原纤出现。     

新型中微孔复合分子筛的合成

以十六烷基三甲基溴化铵为模板剂，在水热条件下合成出新型中微孔复合分子筛。对合成分子筛分别进行XRD、IR和吸附脱附等温线表征，在XRD图谱上小角度衍射区和大角度衍射区同时出现较强的衍射峰，分别对应中孔和微孔物相，微孔物相为D型沸石，红外图谱显示有中孔分子筛和微孔分子筛的特征振动峰；N2吸附脱附等温线和孔径分布曲线证明分子筛包含微孔和中孔结构。