Molecular fingerprint and machine learning to accelerate design of high-performance homochiral metal–organic frameworks

Computational screening was employed to calculate the enantioseparation capabilities of 45 functionalized homochiral metal–organic frameworks (FHMOFs), and machine learning (ML) and molecular fingerprint (MF) techniques were used to find new FHMOFs with high performance. With increasing temperature, the enantioselectivities for (R,S)-1,3-dimethyl-1,2-propadiene are improved. The “glove effect” in the chiral pockets was proposed to explain the correlations between the steric effect of functional groups and performance of FHMOFs. Moreover, the neighborhood component analysis and RDKit/MACCS MFs show the highest predictive effect on enantioselectivities among the four ML classification algorithms with nine MFs that were tested. Based on the importance of MF, 85 new FHMOFs were designed, and a newly designed FHMOF, NO₂-NHOH-FHMOF, with high similarity to the optimal MFs achieved improved chiral separation performance, with enantioselectivities of 85%. The design principles and new chiral pockets obtained by ML and MFs could facilitate the development of new materials for chiral separation.     

Effect of atmosphere control on magnetic properties of CaO-Al2O3-SiO2-Fe3O4 glass ceramics

The influences of atmosphere during processes of melting and heat treatment, heat treatment temperature, Fe₃O₄ content and basicity on the magnetic properties of magnetite-based glass ceramics were investigated. For sample containing 20 % Fe₃O₄ melted in different atmospheres, the highest saturation magnetisation was realized in 20vol% air + 80 vol% Ar, due to the fact that ratio of Fe³⁺ to Fe²⁺ in melt obtained in this atmosphere was close to 2. However, it was found that the coercivity of glass ceramics was not affected by the melting atmosphere. A high sintering temperature led to the decrease of saturation magnetisation and the increase of coercivity. As increasing Fe₃O₄ content, the main crystal phase transformed from CaSiO₃ to CaFe_0.6Al_1.3Si_1.08O₆ and finally to magnetite phase, accompanied by the increase of saturation magnetisation and coercivity. In addition, the increase of basicity caused the decrease of saturation magnetisation and the increase of coercivity.     

ZnMn2O4/Mn2O3/CNT复合正极材料的制备及其在水系锌离子电池的应用

锰基化合物具备高容量、高能量密度和高工作电压等特性，是水系锌离子电池（AZIBs）商业应用过程中的首选正极材料。然而，材料存在的电导率低、锰溶解、静电斥力效应和结构稳定性差等缺点，严重阻碍其大规模应用。采用表面活性剂辅助溶剂热法成功合成了碳纳米管（CNT）包覆ZnMn2O4/Mn2O3（ZMO/MO）复合材料，并探究了CNT包覆量对材料电化学性能和动力学过程的影响。采用X射线衍射和扫描电子显微镜对材料的结构和形貌进行表征。与纯相ZMO/MO相比，经CNT包覆的正极在0.1 A g-1电流密度下具有良好的循环稳定性和更高的倍率性能。并用循环伏安曲线和电化学阻抗探究了电极的动力学特性，两相复合提高了Zn2 扩散速率，CNT的包覆改善了材料的电荷传递。     

Preparation and antifouling performance of thin inorganic ultrafiltration membrane via assisted sol-gel method with different composition of dual additives

A novel TiO₂ thin film was prepared on the ceramic hollow fiber by the sol-gel method using poly(vinylpyrrolidone) (PVP) and polyvinyl alcohol (PVA) as additives. SEM images verified the formation of TiO₂ layer with various thickness using different composition of titania sols. The effect of the PVP and PVA contents on the TiO₂ sol properties, the separation and the antifouling performance of the ultrafiltration membranes were investigated thoroughly. When the contents of PVP and PVA were 1.0 wt% and 0.8 wt%, respectively, the resultant membrane showed a thickness of 0.55 μm with a pure water flux of 255 L m^?2 h^?1. In addition, the adherent foulant bovine serum albumin was applied to evaluate the antifouling performance. During the three fouling-recovery cycles, the flux recovery ratio and the flux decay ratio maintained about 99% and 30%. The BSA flux and rejection were still 169 L m^?2 h^?1 and 96.9% after the cycles, indicating a superior antifouling property.     

Review of electrospun hydrogel nanofiber system: Synthesis,Properties and Applications

Hydrogel-based nanofibers or vice versa are a relatively new class of nanomaterials, in which hydrogels are structured in nanofibrous form. Structure and size of the material directly governs its functionality, therefore, in hydrogel science, the nanofibrous form of hydrogels enables its usage in targeted applications. Hydrogel nanofiber system combines the desirable properties of both hydrogel and nanofiber like flexibility, soft consistency, elasticity, and biocompatibility due to high water content, large surface area to volume ratio, low density, small pore size and interconnected pores, high stiffness, tensile strength, and surface functionality. Swelling behavior is a critical property of hydrogels that is significantly increased in hydrogel nanofibers due to their small size. Electrospinning is the most popular method to fabricate “hydrogel nanofibers,” while other processes like self-assembly, solution blowing and template synthesis also exist. Merging the characteristics of both hydrogels and nanofibers in one system allows applications in drug delivery, tissue engineering, actuation, wound dressing, photoluminescence, light-addressable potentiometric sensor (LAPS), waterproof breathable membranes, and enzymatic immobilization. Treatment of wastewater, detection, and adsorption of metal ions are also emerging applications. In this review paper, we intend to summarize in detail about electrospun “hydrogel nanofiber” in relation to its synthesis, properties, and applications.     

Use of a smartphone-based Student Response System in large active-learning Chemical Engineering Thermodynamics classrooms

Smartphones are a promising tool as student response systems (SRS) for interactive teaching due to their widespread diffusion. Here, the main purpose is to assess the efficacy of smartphone-based SRS in large classroom settings of undergraduate Thermodynamics, as representative of engineering courses requiring high-level cognitive skills for problem solving. Four sets of multiple-choice questions were presented during the course. Overall, the results refer to 1055 students between control and SRS classes, each corresponding to a3 years period.One of the main results of this work is the strong linear correlation between the average questionnaire score and the final exam grade (R² = 0.91). A similar correlation, although with a lower value of R², is already found in the first questionnaire, thus showing the SRS high predictive power of class performance. The results of this study provide guidance for a quantitative use of smartphone-based SRS in teaching basic disciplines. The SRS monitoring capability allows early detection of struggling students, thus paving the way to personalized tutoring and improved student engagement in active learning practices. This approach is especially important in emergency situations, such as the SARS-Cov-2 pandemic, when distance learning is widely adopted, and remote interactive tools are highly needed.     

A practical development of engineering simulation-assisted educational AR environments

Engineering simulations have opened several gates for today’s chemical engineers. They are powerful tools to provide technical content as physics-based numerical solvers. Augmented reality (AR) and virtual reality (VR), on the other hand, are already underway to digitize environments in many fields. The combination of AR/VR environments and simulations in engineering education has been attracting widespread interest. Literature has demonstrated a massive amount of digital educational environments in several contexts as being complementary to conventional educational methods. Nevertheless, hosting technical content produced by engineering simulations with educational AR/VR is still challenging and requires expertise from multiple disciplines throughout the technical development. Present work provides a facile and agile methodology for low-cost hardware but content-wise rich AR software development. Inspired by the Covid-19 pandemic, a case study is developed to teach chemical-engineering concepts using a liquid-soap synthesis process. Accordingly, we assess and conclude the digital development process to guide inexperienced developers for the digitalization of teaching content. The present contribution serves as an example of the power of integrating AR/VR with traditional engineering simulations for educational purposes. The digital tool developed in this work is shared in the online version.     

天然气水合物储层泥质细粉砂挡砂介质堵塞规律与微观挡砂机制

中国南海海域部分天然气水合物储层中地层砂为高泥质含量细粉砂，开采防控砂难度较大。针对高泥质细粉砂挡砂机制问题，使用粒度中值为10.13 μm的泥质细粉砂样品，模拟单向气液携砂流动条件，使用绕丝筛板、金属烧结网、金属纤维、预充填陶粒4类挡砂介质在20~80 μm挡砂精度下进行挡砂模拟实验，采用显微成像系统观察挡砂介质内部及表面砂粒沉积与堵塞动态，分析介质流通性能和挡砂性能变化，总结堵塞规律、微观挡砂机制与形态及其控制因素。研究结果表明，不同类型和精度的挡砂介质对泥质细粉砂的堵塞总体呈现堵塞开始、堵塞加剧和堵塞平衡3个阶段。随着驱替进行，挡砂介质渗透率逐渐降低，幅度会高达90%以上；同时过砂速度减缓，最终过砂率为5%~10%。根据堵塞规律和微观图像分析，提出了粗组分分选桥架、局部砂团适度挡砂、整体砂桥阻挡等挡砂介质对泥质细粉砂的3种微观挡砂机制。以粗组分分选桥架挡砂机制为主的挡砂工况下，挡砂介质堵塞渗透率较高，但过砂率超过15%，挡砂效果较差；以整体砂桥挡砂机制为主时，过砂率在10%以下，挡砂性能较好，但各类挡砂介质的堵塞渗透率不足1 D，流通性能较差。局部砂团适度挡砂机制为主时介质挡砂性能及流通性能介于两者之间。挡砂介质对天然气水合物储层泥质细粉砂的微观挡砂机制和形态受挡砂介质类型、精度、地层砂特征以及流动条件等因素控制，其规律对于水合物泥质细粉砂防控砂优化有指导意义。     

防气窜固井技术研究

从气窜机理、气窜预测方法、提高水泥浆防气窜性能、防气窜固井工艺技术四个方面进行研究,为固井防气窜提供理论依据,进而提升防气窜固井技术。