分子动力学模拟聚乙烯在碳纳米管表面的扩散

通过采用分子动力学方法模拟不同链长的聚乙烯分子在单壁碳纳米管表面的扩散,探究了聚乙烯的动力学性质。研究表明随着链长的增加聚乙烯在碳纳米管表面的扩散系数减小,且二者间存在明显的标度关系。聚乙烯在碳纳米管表面扩散的扩散系数和聚乙烯吸附在碳纳米管表面的构象有关,有序结构的聚乙烯比无序结构的聚乙烯在碳纳米管表面扩散的快。此外,由于受到碳纳米管吸附作用的影响,聚乙烯分子在平行于管轴和垂直于管轴2个方向上的扩散系数不同,扩散表现各向异性。     

密度泛函方法的ZSM-5分子筛上苯与乙烯烷基化反应机理研究

采用密度泛函(DFT)方法对于ZSM-5分子筛上苯与乙烯的烷基化反应机理进行研究。选取了包含酸性质子的8T原子簇模型代表ZSM-5分子筛的部分结构。采用B3LYP/6-31G(d)水平从生成能与反应活化能角度对于烷基化反应发生时可能存在的2种联合机理和一种分步机理进行了计算与比较。结果表明,联合反应机理中乙烯的质子化和C-C键的形成同时发生,而分步机理开始于乙醇盐中间体的生成,随后与苯反应生成反应产物。分步机理中乙醇盐中间体生成步骤的活化能(124.55 kJ/mol)低于联合机理的反应活化能(168.98 kJ/mol和156.06 kJ/mol),而烷基化步骤的活化能(209.35 kJ/mol)高于联合机理的反应活化能,由此可以推断ZSM-5分子筛上苯与乙烯的烷基化反应时2种机理同时发生,存在竞争关系。     

丙烯酸酯改性双环戊二烯酚型环氧树脂及其性能研究

通过FT－IR光谱表征了丙烯酸酯改性的DCPD酚型环氧树脂／DDM体系结构，并通过测定改性体系的凝胶时间和分析凝胶时间的影响因素，研究了该体系的反应特性，同时，对改造前后DCPD酚型环氧树脂体系的性能做了分析。     

Microstructure and thermal cycling behavior of thermal barrier coating on near-α titanium alloy

Two kinds of thermal barrier coatings (TBCs), consisting of NiCoCrAlY bond coats (BCs) deposited by electron beam-physical vapor deposition (EB-PVD) and high velocity oxy-fuel (HVOF) thermal spraying, respectively, and top 8 wt%Y₂O₃–ZrO₂ (8YSZ) ceramic layers deposited by EB-PVD were prepared on near-α titanium alloys. The field emission scanning electronic microscopy and microhardness indentation are used to study the microstructure and microhardness. Different failure features including cracking patterns and the delamination degree of these two TBCs are discussed according to the thermal cycling tests in the atmosphere. It is found that the morphology of the two BCs deposited by different methods (EB-PVD and HVOF) determines the microstructure and microhardness of their corresponding top 8YSZ layers. The BC prepared by EB-PVD is dense and homogeneous, which leads to a dense and hard 8YSZ with clustered slim columnar grains. The BC prepared by HVOF, however, is porous and inhomogeneous in microstructure and, as a result, the top ceramic layer is loose with low microhardness and clustered coarse columnar grains.     

离子取代凝胶——ACA离子取代动力学模型

用动边界模型描述了海藻酸-壳聚糖-海藻酸(ACA)离子取代凝胶对2价离子的取代动力学过程.模型具有较好的可靠性，ACA离子取代凝胶对2价离子的取代属于颗粒扩散控制.ACA离子取代凝胶对Pb²⁺的反应级数是0.76.     

采用变压精馏回收共沸剂的正丙醇-水共沸精馏模拟研究

本文研究了一种分离正丙醇-水的新型共沸精馏工艺,通过变压精馏的方法对夹带剂乙酸乙酯进行回收。本研究采用Aspen—Plus软件中的RADFRAC精馏模块,以NRTL活度系数方程和Hayden-O'connell逸度方程为热力学模型对本工艺流程进行模拟,讨论了塔板数、进料位置、进料量、回流比和进料温度等参数对产物精馏和共沸剂回收的分离效果的影响,优化得出最佳工艺参数。结果表明,当精馏塔的塔板数为40块,进料位置为34板,回流比为8,夹带剂与进料比为0.9:常压回收塔的塔板数为20块,进料位置为4板,回流比为0.1,减压回收塔和常压回收塔的压力分别设定为0.2 aim和1 atm时,产物正丙醇的纯度为99.22 mol%,回收的共沸剂纯度达到99.87 mo1%,本文对正丙醇的工业生产具有一定指导意义。     

填料-旋流板脱硫塔在净化加压变脱改造中的设计与应用

阐述了以塑料阶梯环填料与带溢流锥双程叶片旋流塔板组合的新型复合脱硫塔的设计开发,其结构特点为旋流板塔板采用了双程叶片结构,溢流装置采用新型带螺旋叶片结构,塔上部设置高2.53m填料层,改进并优化了喷淋装置及气体进、出口结构等。通过实际应用,证明该型脱硫塔在净化加压变换气脱硫工序中的应用是成功的。     

邻二甲苯泵用机械密封的失效分析

针对国产化过程中，邻二甲苯泵用机械密封工作时产生的故障，进行了失效分析。为邻二甲苯泵用机械密封的改造提供了依据。     

Competitive Reaction During Decomposition of Hexachlorobenzene Over Ultrafine Ca–Fe Composite Oxide Catalyst

The decomposition of hexachlorobenzene (HCB) has been investigated over ultrafine Ca–Fe composite oxide catalyst (Ca/Fe atomic ratio was 3.4), CaO and α-Fe₂O₃ by using in situ diffuse reflectance infrared Fourier transform spectroscopy (DRIFTS). Adsorption experiments on the surface of oxides monitored by in situ DRIFTS showed that partial oxidation products, i.e., phenolate and acetate species were formed on the surface of Ca–Fe composite oxide. The further studies indicated that Ca–Fe composite oxide catalyst was easier to induce the rupture of C–Cl bond and C–C bond of aromatic rings. The best catalytic activity of Ca–Fe composite oxide may be related to the acidity, which was determined by NH₃–TPD. The products after reaction have been analyzed by XRD and chloride selective electrode. Ca–Fe composite oxide exhibited the highest extent of mineralization for organic chlorine among the different oxides tested. The combined results of current and previous experiments demonstrated that two competitive reactions took place during the decomposition process of HCB: (1) hydrodechlorination resulting in the formation of lower chlorinated benzenes and (2) oxidation of aromatic rings leading to the rupture of aromaticity and the formation of oxidation products. The latter is the major process in the coexisted competitive reaction. A possible decomposition pathway was discussed.     

纯化水系统中灭菌方法的应用及比较

分别采用二氧化氯溶液和臭氧水溶液对制药厂纯化水系统的贮罐和管道进行灭菌处理,比较灭菌效果和操作过程,最终认定臭氧水溶液灭菌方法在灭菌效率和水资源节约等方面优于二氧化氯溶液,适用于制药厂水系统管路、贮罐的灭菌处理.