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Computational design of structured chemical products

Faheem Mushtaq, Xiang Zhang, Ka Y. Fung, Ka M. Ng

《化学科学与工程前沿（英文）》 2021年 第15卷 第5期   页码 1033-1049 doi: 10.1007/s11705-020-2002-1

摘要： In chemical product design, the aim is to formulate a product with desired performance. Ingredients and internal product structure are two key drivers of product performance with direct impact on the mechanical, electrical, and thermal properties. Thus, there is a keen interest in elucidating the dependence of product performance on ingredients, structure, and the manufacturing process to form the structure. Design of product structure, particularly microstructure, is an intrinsically complex problem that involves different phases of different physicochemical properties, mass fraction, morphology, size distribution, and interconnectivity. Recently, computational methods have emerged that assist systematic microstructure quantification and prediction. The objective of this paper is to review these computational methods and to show how these methods as well as other developments in product design can work seamlessly in a proposed performance, ingredients, structure, and manufacturing process framework for the design of structured chemical products. It begins with the desired target properties and key ingredients. This is followed by computation for microstructure and then selection of processing steps to realize this microstructure. The framework is illustrated with the design of nanodielectric and die attach adhesive products.

关键词： product design     performance     ingredients     structure     manufacturing process framework     structured chemical products     microstructure design    

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Formation of disinfection by-products during sodium hypochlorite cleaning of fouled membranes from membrane

《环境科学与工程前沿（英文）》 2021年 第15卷 第5期 doi: 10.1007/s11783-021-1389-3

摘要：

•HAAs was dominant among the DBPs of interest.

关键词： MBR     Biofouling     EPS     Chemical cleaning     DBPs     CLSM    

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结构化稀疏学习综述 Review

Lin-bo QIAO, Bo-feng ZHANG, Jin-shu SU, Xi-cheng LU

《信息与电子工程前沿（英文）》 2017年 第18卷 第4期   页码 445-463 doi: 10.1631/FITEE.1601489

摘要： 稀疏学习由于其简约特性和计算优势而获得了越来越多的关注，在具有稀疏性的条件下，许多计算问题可以在实践中得到有效的处理。而结构化稀疏学习则进一步将结构信息进行编码，在多个研究领域取得成功。随着各类型结构的发现，人们相继提出了各种结构化正则函数。这些正则函数通过利用特定的结构信息极大提高了稀疏学习算法的性能。在本文中，我们从想法、形式化、算法和应用等方面系统的回顾了结构化稀疏学习。我们将这些算法置于最小化损失函数和惩罚函数的统一框架中，总结了算法的开源软件实现，并比较了典型优化算法解决结构化稀疏学习问题时的计算复杂度。在实验中，我们给出了无监督学习在结构化信号恢复和层次化图像重建中的应用，以及具有图结构引导的逻辑回归的在监督学习中的应用。

关键词： 结构化稀疏学习；算法；应用    

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活性炭深度处理技术的化学安全性及影响因素研究

陈卫,王磊磊,林涛,罗彬

《中国工程科学》 2008年 第10卷 第5期   页码 32-37

摘要：

活性炭技术是净化微污染源水的有效手段，但其化学安全性值得关注。研究发现，活性炭出水中微量有机污染物仍有一定含量，AOC浓度仍达211 μg/L，并可检测到新的有机化合物，去除效果受炭种、源水水质和工艺运行等因素影响；活性炭对消毒副产物的去除效果不稳定，生物活性炭对卤乙酸前质（HAAs）表现出较好去除效果，但对三卤甲烷前质（THMs）的去除效果有限，去除效果与活性炭类型和工艺运行参数等因素有关；活性炭技术可以去除大部分臭氧化副产物的溴酸盐和甲醛，但水厂用纯氧生产臭氧时，活性炭的处理情况有所不同。活性炭易于吸附微囊藻毒素，微生物对藻毒素也有降解作用，仍应注意源水水质情况。另外，活性炭能有效去除致突变活性物质，即使在活性炭吸附TOC饱和后，仍能显著地去除致突变活性物质。

关键词： 饮用水     活性炭     化学安全性     副产物     藻毒素    

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Water quality soft-sensor prediction in anaerobic process using deep neural network optimized by Tree-structured

《环境科学与工程前沿（英文）》 2023年 第17卷 第6期 doi: 10.1007/s11783-023-1667-3

摘要：

● Hybrid deep-learning model is proposed for water quality prediction.

关键词： Water quality prediction     Soft-sensor     Anaerobic process     Tree-structured Parzen Estimator    

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Efficient and selective electro-reduction of nitrobenzene by the nano-structured Cu catalyst prepared

Yali CHEN,Lu XIONG,Weikang WANG,Xing ZHANG,Hanqing YU

《环境科学与工程前沿（英文）》 2015年 第9卷 第5期   页码 897-904 doi: 10.1007/s11783-015-0782-1

摘要： Pollution caused by toxic nitrobenzene has been a widespread environmental concern. Selective reduction of nitrobenzene to aniline is beneficial to further efficient and cost-effective biologic treatment. Electrochemical reduction is a promising method and Cu-based catalysts have been found to be an efficient cathode material for this purpose. In this work, Cu catalysts with different morphologies were fabricated on Ti plate using a facile electrodepositon method via tuning the applied voltage. The dendritic nano-structured Cu catalysts obtained at high applied voltages exhibited an excellent efficiency and selectivity toward the reduction of nitrobenzene to aniline. Effects of the working potential and initial nitrobenzene concentration on the selective reduction of nitrobenzene to aniline using the Cu/Ti electrode were investigated. A high rate constant of 0.0251 min and 97.1% aniline selectivity were achieved. The fabricated nano-structured Cu catalysts also exhibited good stability. This work provides a facile way to prepare highly efficient, cost-effective, and stable nano-structured electrocatalysts for pollutant reduction.

关键词： nitrobenzene     nano-structured Cu     electro-reduction     voltage-dependent electrodeposition     high selectivity     high stability    

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Screening of indicator pharmaceuticals and personal care products in landfill leachates: a case study

《环境科学与工程前沿（英文）》 2023年 第17卷 第9期 doi: 10.1007/s11783-023-1716-y

摘要：

● A systematic framework was developed to identify i-PPCPs for landfill leachate.

关键词： Landfill leachates     PPCPs     Indicator     Screening criteria     Source-specificity    

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Property-performance relationship of core-shell structured black TiO photocatalyst for environmental

《环境科学与工程前沿（英文）》 2023年 第17卷 第9期 doi: 10.1007/s11783-023-1711-3

摘要：

● Properties and performance relationship of CSBT photocatalyst were investigated.

关键词： Black TiO2     Core-shell structure     Property-performance relationship     Agro-industrial effluent     Environmental remediation    

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Erratum to: Efficient keyword search over graph-structured data based on minimal covered Erratum

Asieh Ghanbarpour, Abbas Niknafs, Hassan Naderi,naderi@iust.ac.ir

《信息与电子工程前沿（英文）》 2020年 第21卷 第6期   页码 809-962 doi: 10.1631/FITEE.18e0133

摘要： Unfortunately the second author’s name has been misspelt. It should be read: Abbas NIKNAFS.
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Characteristics of typical dissolved black carbons and their influence on the formation of disinfection by-products

《环境科学与工程前沿（英文）》 2022年 第16卷 第12期 doi: 10.1007/s11783-022-1585-9

摘要：

● The physicochemical and structural properties of DBC were characterized.

关键词： Dissolved black carbon (DBC)     Chlorine     Chloramine     Disinfection by-products (DBPs)     Disinfection by-products formation potential (DBPFP)    

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Data quality assessment for studies investigating microplastics and nanoplastics in food products: Are

《环境科学与工程前沿（英文）》 2023年 第17卷 第8期 doi: 10.1007/s11783-023-1694-0

摘要：

● Data quality assessment criteria for MP/NPs in food products were developed.

关键词： Microplastic     Nanoplastic     Food products     Data quality     Human health risk    

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Impacts of cone-structured interface and aperiodicity on nanoscale thermal transport in Si/Ge superlattices

Pengfei JI, Yiming RONG, Yuwen ZHANG, Yong TANG

《能源前沿（英文）》 2018年 第12卷 第1期   页码 137-142 doi: 10.1007/s11708-018-0532-8

摘要： Si/Ge superlattices are promising thermoelectric materials to convert thermal energy into electric power. The nanoscale thermal transport in Si/Ge superlattices is investigated via molecular dynamics (MD) simulation in this short communication. The impact of Si and Ge interface on the cross-plane thermal conductivity reduction in the Si/Ge superlattices is studied by designing cone-structured interface and aperiodicity between the Si and Ge layers. The temperature difference between the left and right sides of the Si/Ge superlattices is set up for nonequilibrium MD simulation. The spatial distribution of temperature is recorded to examine whether the steady-state has been reached. As a crucial factor to quantify thermal transport, the temporal evolution of heat flux flowing through Si/Ge superlattices is calculated. Compared with the even interface, the cone-structured interface contributes remarkable resistance to the thermal transport, whereas the aperiodic arrangement of Si and Ge layers with unequal thicknesses has a marginal influence on the reduction of effective thermal conductivity. The interface with divergent cone-structure shows the most excellent performance of all the simulated cases, which brings a 33% reduction of the average thermal conductivity to the other Si/Ge superlattices with even, convergent cone-structured interfaces and aperiodic arrangements. The design of divergent cone-structured interface sheds promising light on enhancing the thermoelectric efficiency of Si/Ge based materials.

关键词： thermoelectric material     thermal transport     Si/Gesuperlattics     molecular dynamics (MD)    

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Experimental study of the effects of structured surface geometry on water spray cooling performance in

Minghou LIU, Yaqing WANG, Dong LIU, Kan XU, Yiliang CHEN

《能源前沿（英文）》 2011年 第5卷 第1期   页码 75-82 doi: 10.1007/s11708-010-0014-0

摘要： Experiments were conducted to study the effects of enhanced surfaces on heat transfer performance during water spray cooling in non-boiling regime. The surface enhancement is straight fin. The structures were machined on the top surface of heated copper blocks with a cross-sectional area of 10 mm×10 mm. The spray was performed using Unijet full cone nozzles with a volumetric flux of 0.044–0.053 m /(m ·s) and a nozzle height of 17 mm. It is found that the heat transfer is obviously enhanced for straight fin surfaces relative to the flat surface. However, the increment decreases as the fin height increases. For flat surface and enhanced surfaces with a fin height of 0.1 mm and 0.2 mm, as the coolant flux increases, the heat flux increases as well. However, for finned surface with a height of 0.4 mm, the heat flux is not sensitive to the coolant volumetric flux. Changed film thickness and the form of water/surface interaction due to an enhanced surface structure (different fin height) are the main reasons for changing of the local heat transfer coefficient.

关键词： spray cooling     finned surface     heat transfer    

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使用分布式富碳废弃物模块化生产附加值产品及燃料 Perspective

Robert S. Weber, Johnathan E. Holladay

《工程（英文）》 2018年 第4卷 第3期   页码 330-335 doi: 10.1016/j.eng.2018.05.012

摘要：

我们对电解反应堆进行了改造和表征，以完善区域和社区规模的废物向燃料或化学品的转换。整个过程必须能够适应各种原料以及具有内在的安全性，并且不应依赖外部设施获得共反应物或增加排热量和供热量。我们目前的方法是基于对含碳废料的水热液化（HTL）生产的生物油进行升级。水热液化可以将各种原料转化为生物油，与其他解构生物质的方式相比，其需要的升级要少得多。我们目前正在研究将电化学过程用于将生物油通过水热液化转化为燃料或更高价值化学品所需的进一步转化。我们和其他研究者已经证明，电化学还原可以提供足够的反应速率，以及在很小的程度上提供一些必要的通用性。此外，电化学反应器必须在反应器的一侧氧化（去除电子）并在另一侧还原（添加电子）。因此，原则上，这两种类型的反应可以结合以升级生物油，并同时改善在上游水热液化中用作反应物和载体的水。在这里，我们对假定流程、可能的转换化学和水热液化电化学过程的经济性进行了概述。

关键词： 减少污染物的产生和排放     化学工程    

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Deep convolutional tree-inspired network: a decision-tree-structured neural network for hierarchical

《机械工程前沿（英文）》 2021年 第16卷 第4期   页码 814-828 doi: 10.1007/s11465-021-0650-6

摘要： The fault diagnosis of bearings is crucial in ensuring the reliability of rotating machinery. Deep neural networks have provided unprecedented opportunities to condition monitoring from a new perspective due to the powerful ability in learning fault-related knowledge. However, the inexplicability and low generalization ability of fault diagnosis models still bar them from the application. To address this issue, this paper explores a decision-tree-structured neural network, that is, the deep convolutional tree-inspired network (DCTN), for the hierarchical fault diagnosis of bearings. The proposed model effectively integrates the advantages of convolutional neural network (CNN) and decision tree methods by rebuilding the output decision layer of CNN according to the hierarchical structural characteristics of the decision tree, which is by no means a simple combination of the two models. The proposed DCTN model has unique advantages in 1) the hierarchical structure that can support more accuracy and comprehensive fault diagnosis, 2) the better interpretability of the model output with hierarchical decision making, and 3) more powerful generalization capabilities for the samples across fault severities. The multiclass fault diagnosis case and cross-severity fault diagnosis case are executed on a multicondition aeronautical bearing test rig. Experimental results can fully demonstrate the feasibility and superiority of the proposed method.

关键词： bearing     cross-severity fault diagnosis     hierarchical fault diagnosis     convolutional neural network     decision tree    

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标题 作者 时间 类型 操作

Computational design of structured chemical products

Faheem Mushtaq, Xiang Zhang, Ka Y. Fung, Ka M. Ng

期刊论文

Formation of disinfection by-products during sodium hypochlorite cleaning of fouled membranes from membrane

期刊论文

结构化稀疏学习综述

Lin-bo QIAO, Bo-feng ZHANG, Jin-shu SU, Xi-cheng LU

期刊论文

活性炭深度处理技术的化学安全性及影响因素研究

陈卫,王磊磊,林涛,罗彬

期刊论文

Water quality soft-sensor prediction in anaerobic process using deep neural network optimized by Tree-structured

期刊论文

Efficient and selective electro-reduction of nitrobenzene by the nano-structured Cu catalyst prepared

Yali CHEN,Lu XIONG,Weikang WANG,Xing ZHANG,Hanqing YU

期刊论文

Screening of indicator pharmaceuticals and personal care products in landfill leachates: a case study

期刊论文

Property-performance relationship of core-shell structured black TiO photocatalyst for environmental

期刊论文

Erratum to: Efficient keyword search over graph-structured data based on minimal covered

Asieh Ghanbarpour, Abbas Niknafs, Hassan Naderi,naderi@iust.ac.ir

期刊论文

Characteristics of typical dissolved black carbons and their influence on the formation of disinfection by-products

期刊论文

Data quality assessment for studies investigating microplastics and nanoplastics in food products: Are

期刊论文

Impacts of cone-structured interface and aperiodicity on nanoscale thermal transport in Si/Ge superlattices

Pengfei JI, Yiming RONG, Yuwen ZHANG, Yong TANG

期刊论文

Experimental study of the effects of structured surface geometry on water spray cooling performance in

Minghou LIU, Yaqing WANG, Dong LIU, Kan XU, Yiliang CHEN

期刊论文

使用分布式富碳废弃物模块化生产附加值产品及燃料

Robert S. Weber, Johnathan E. Holladay

期刊论文

Deep convolutional tree-inspired network: a decision-tree-structured neural network for hierarchical

期刊论文