金属表面涂覆干燥剂的防凝露研究

针对金属设备表面发生凝露问题,提出在金属表面涂覆硅胶干燥剂的技术方案,通过硅胶被动吸湿防止凝露产生.通过构建实验系统,用发生凝露的时间参数t表征此措施的防凝露效果.实验表明,涂覆硅胶干燥剂可延长t,当金属温度低于露点温度时,对应环境的露点温度越低,防凝露效果越好;当露点温度一定时,金属温度越高,防凝露效果越明显.进一步用吸附动力学模型对涂覆干燥剂金属样片的凝露过程进行分析,并计算了水蒸气扩散系数,其大小影响凝露发生的时间.结果表明,扩散系数与环境的水蒸气分压及硅胶自身温度有关.当硅胶温度相同时,水蒸气分压越小,扩散系数越小;当水蒸气分压相同时,硅胶温度越高,扩散系数越小,发生凝露所需时间越长.     

钢渣滤料对磷的吸附动力学和热力学

以钢渣为主要原料,添加少量粘土和造孔剂制备钢渣滤料。通过批次吸附实验,研究了钢渣滤料对废水中磷的吸附特性。结果表明,不同温度条件下钢渣滤料对磷的吸附过程均符合准二级反应动力学方程,反应的活化能〉40kJ／mol。等温吸附过程符合Langmuir方程,在20℃、30℃和40℃时的最大吸附量分别为1．166、1．826和2．422mg／g。热力学参数△G^0、△H^0和△S^0表明,该过程是自发、吸热、熵增型反应,且磷的吸附以化学吸附为主。     

含钛电炉熔分渣制备4A分子筛及其吸附性能

以含钛电炉熔分渣提钛后的水浸液为原料,采用常压回流法和水热法分别合成了4A分子筛.在控制硅铝比(n(SiO2)/n(Al2O3)摩尔比)为2的条件下,系统探讨了水钠比(n(H2O)/n(Na2O)摩尔比)、反应时间和温度对合成4A分子筛物相和微观形貌的影响.当控制水钠比为80且反应时间为8 h时,采用常压回流法可以制备出尺寸均一且结晶完全的4A分子筛;而采用水热法在120℃条件下,3 h即可制备得到形状规则的4A分子筛.另外,探讨了水热法不同反应温度条件下制备的分子筛对硫酸铜溶液吸附性能的影响.结果表明:反应温度为120℃条件下合成的4A分子筛对铜离子的吸附效率最高,在150 min时其吸附率可达70%.     

LiF-NaF-KF体系的相图计算

基于CALPHAD技术首先评估了LiF-NaF和LiF-KF两个二元熔盐体系,液相和端际固溶体Halite相均采用RedlichKister多项式置换熔体模型描述,模型参数的优化选取实验相平衡数据和热化学数据以及本文根据第一性原理预测的数据.结合文献中已报道的NaF-KF体系的热力学参数,用Muggianu模型扩展至LiF-NaF-KF三元体系,根据三元共晶点的实验数据调整三元交互参数.最终的相图计算结果与绝大部分实验数据和第一原理计算数据吻合较好,由此获得了一套自洽且可靠的热力学参数,其能够准确描述LiF-NaF-KF体系的相平衡与热力学性质.     

Computational thermodynamics,computational kinetics,and materials design

Computational thermodynamics, known as CALPHAD method when dawned in 1950s, aimed at cou- pling phase diagrams with thermochemistry by computa- tional techniques. It eventually evolves toward kinetic simulations integrated with thermodynamic calculations, i.e., computational kinetics, including diffusion-controlled phase transformation, precipitation simulation, and phase- field simulation. In the meantime, thermodynamic, mobility, and physical property databases for multi-component and multi-phase materials, served as basic knowledge for materials design, are critically evaluated by CALPHAD approach combining key experiments, first-principles cal- culations, statistic methods, and empirical theories. The combination of these computational techniques with their conjugated databases makes it possible to simulate phase transformations and predict the microstructure evolution in real materials in a foreseeable future. Further links to micro- and macro-scale simulations lead to a multi-scale compu- tational framework, and aid the search for the quantitative relations among chemistry, process, microstructures, and materials properties in order to accelerate materials devel- opment and deployment. This is a new route of materials and process design pursued by Integrated Computational Materials Engineering （ICME） and Materials Genome Ini- tiative （MGI）. This article presents a review on the basic theories and applications, the state of the art and perspective of computational thermodynamics and kinetics.     

Computational diffusion kinetics and its applications in study and design of rare metallic materials

Computational diffusion kinetics(CDK),with a spirit of and being coupled with the computational thermodynamics(CT,or called as the CALPHAD technique),plays increasingly important role in the alloy design/optimization and microstructure control during the processing of advanced metallic materials.This paper is to highlight recent progress of CDK in research with great focus on novel Ti and Zr alloys,which was largely performed in the authors’group.It ends with one representative example of the applications of CDK,coupled with CT,quantitative phase field,and three-dimensional(3D)statistical calculation,in designing the heattreatment schedule for the dual phase(αβ)Ti–6Al–4V alloys.     

The optimal configuration of reciprocating engine based on maximum entransy loss

A class of two-heat-reservoir heat engine model with heat leakage,finite heat capacity high-temperature source and infinite heat capacity low-temperature heat sink,is researched with the finite-time thermodynamic theory and the entransy theory.The optimal configuration based on the minimum entropy generation and the maximum entransy loss under the given cycle is searched,which are compared with the optimal configuration based on the maximum output work,and all the heat transfer in the model is assumed to obey the Newton’s law.The results show that,for the infinite heat capacity high-temperature source,the optimal configuration does not change whether heat leakage exists or not;however,for the finite hightemperature reservoir,the optimal configuration is different among which based on the minimum entropy generation,the maximum entransy loss,and the maximum output work when the heat leakage exists.     

共价有机骨架/碳纳米管复合材料中锂离子吸附与传输特性的分子模拟

利用分子模拟方法对共价有机骨架 (covalent organic framework, COF)/碳纳米管(carbon nanotube, CNT) 复合材料 COF@CNT 中锂离子 (Li$^{+})$ 的吸附与传输特性开展研究, 明确了 Li$^{+}$ 的吸附位点与吸附顺序, 得到了相应的吸附能, 并观察 COF@CNT 的表观形貌变化. 当达到饱和吸附状态时, COF@CNT 的体积变化率仅为 0.25, 平均电压保持在 2.00 V 以上, 而理论容量则高达 1 402.47 mAh/g. 此外, Li$^{+}$ 在 COF@CNT 内部的电导率大于其在单纯 CNT 中电导率的实测值. 模拟结果可为此类体系的实际应用提供理论基础.     

快速真空变压吸附制氧的排放气充压过程研究

测试了微型制氧吸附剂的平衡吸附特性,在此基础上选出适合快速真空变压吸附制氧的吸附剂. 针对传统的单塔两步快速变压吸附制氧含量低问题,提出了提高产品气氧含量的单塔快速变压吸附制氧的排放气和原料气组合充压流程,并对该流程进行实验研究. 结果表明:在单塔快速真空变压吸附制氧过程中,采用排放气和原料气组合充压流程可以有效提高产品气氧含量. 充压前排放气的压力和氧含量是影响产品气氧含量的关键参数,采取合适的排放气压力和较高氧含量的排放气可获得更高的产品气氧含量. 在吸附和解吸压力分别为240 kPa和60 kPa时,采用排放气和原料气组合充压的快速真空变压吸附流程可获得氧体积分数90%的产品气,其产氧率为325. 08 L·h-1·kg-1 .     

赤泥基陶粒的研制及含砷饮用水的处理应用

近年来，水体砷污染现象越来越严重，诱发了各类疾病，开发研制新型高效、低廉的除砷技术以解决水体砷污染问题尤为重要。本文以工业废料赤泥为主要原料，分别掺合给水厂污泥、污水厂污泥，研制了一种新型赤泥基陶粒，在陶粒不会造成二次污染的前提下，进行大量试验验证其除砷效果。结果表明：陶粒中赤泥比例为80%，污泥掺量为8%，烧结温度为1000℃时，所制得陶粒对砷离子的去除率可达到90%以上；掺合污水厂污泥的陶粒除砷效果更好；在100mL1mg/L的砷溶液中，陶粒投加量为0.6g时，除砷效果最佳；且经济性好。