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Computational design of heterogeneous catalysts and gas separation materials for advanced chemical processing

Huaiwei Shi, Teng Zhou

《化学科学与工程前沿（英文）》 2021年 第15卷 第1期   页码 49-59 doi: 10.1007/s11705-020-1959-0

摘要： Functional materials are widely used in chemical industry in order to reduce the process cost while simultaneously increase the product quality. Considering their significant effects, systematic methods for the optimal selection and design of materials are essential. The conventional synthesis-and-test method for materials development is inefficient and costly. Additionally, the performance of the resulting materials is usually limited by the designer’s expertise. During the past few decades, computational methods have been significantly developed and they now become a very important tool for the optimal design of functional materials for various chemical processes. This article selectively focuses on two important process functional materials, namely heterogeneous catalyst and gas separation agent. Theoretical methods and representative works for computational screening and design of these materials are reviewed.

关键词： heterogeneous catalyst     gas separation     solvent     porous adsorbent     material screening and design    

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Systematic screening procedure and innovative energy-saving design for ionic liquid-based extractive

《化学科学与工程前沿（英文）》 2023年 第17卷 第1期   页码 34-45 doi: 10.1007/s11705-022-2234-3

摘要： In the traditional extractive distillation process, organic solvents are often used as entrainers. However, environmental influence and high energy-consumption are significant problems in industrial application. In this study, a systematic screening strategy and innovative energy-saving design for ionic liquid-based extractive distillation process was proposed. The innovative energy-saving design focused on the binary minimum azeotrope mixtures isopropanol and water. Miscibility, environmental impact and physical properties (e.g., melting point and viscosity) of 30 ionic liquids were investigated. 1-Ethyl-3-methyl-imidazolium dicyanamide and 1-butyl-3-methyl-imidazolium dicyanamide were selected as candidate entrainers. Feasibility analysis of these two ionic liquids was further performed via residue curve maps, isovolatility line and temperature profiles. An innovative ionic liquid-based extractive distillation process combining distillation column and stripping column was designed and optimized with the objective function of minimizing the total annualized cost. The results demonstrate that the total annualized cost was reduced by 19.9% with 1-ethyl-3-methyl-imidazolium dicyanamide as the entrainer and by 24.3% with 1-butyl-3-methyl-imidazolium dicyanamide, compared with that of dimethyl sulfoxide. The method proposed in this study is conducive to the green and sustainable development of extractive distillation process.

关键词： ionic liquid     entrainer screening     feasibility analysis     extractive distillation    

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A critical review of preparation design and workability measurement of concrete material for largescale

Guowei MA, Li WANG

《结构与土木工程前沿（英文）》 2018年 第12卷 第3期   页码 382-400 doi: 10.1007/s11709-017-0430-x

摘要：

In recent few years, significant improvement has been made in developing largescale 3D printers to accommodate the need of industrial-scale 3D printing. It is of great feasibility to construct structural components and buildings by means of 3D concrete printing. The major issues of this innovative technique focus on the preparation and optimization of concrete materials which possess favourable printable properties as well as the measurement and evaluation methods of their workability. This paper firstly introduces three largescale 3D printing systems that have been successfully applied in construction industry. It then summarizes the commonly used raw materials in concrete manufacturing. Critical factors that should be particularly controlled in material preparation are specified. Easy-extrusive, easy-flowing, well-buildable, proper setting time and low shrinkage are significant for concrete mixture to meet the critical requirements of a freeform construction process. Thereafter, measuring methods that can be employed to assess the fresh and hardened properties of concrete at early stages are suggested. Finally, a few of evaluation methods are presented which may offer certain assistance for optimizing material preparation. The objective of this work is to review current design methodologies and experimental measurement and evaluation methods for 3D printable concrete materials and promote its responsible use with largescale 3D printing technology.

关键词： 3D printing     concrete material     printable property     workability measurement     construction automation    

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Sustainable design of sanitation system based on material and value flow analysis for urban slum in Indonesia

Ken USHIJIMA, Mitsuteru IRIE, Neni SINTAWARDANI, Jovita TRIASTUTI, Umi HAMIDAH, Tadaharu ISHIKAWA, Naoyuki FUNAMIZU

《环境科学与工程前沿（英文）》 2013年 第7卷 第1期   页码 120-126 doi: 10.1007/s11783-012-0460-5

摘要： Material flow analysis (MFA) and value flow analysis (VFA) were applied to the sanitation system in an urban slum in Indonesia. Based on the results of the MFA and VFA, garbage and excreta disposal costs were evaluated to be 0.7% and 1.1%, respectively, of per capita income. Such value flows seem reasonable in light of the recognized affordability to pay (ATP) standard. However, current excreta disposal methods create negative impacts on downstream populations. Because such disadvantages do not go back to disposers, but passed to downstream, the current value flow structure does not motivate individual toilet users to install treatment facility. Based on current material and value flow structures, a resource recycling sanitation system scenario was examined. Based on VFA, an affordable initial cost for such a system was calculated; this was found to be comparable in price to a cheaper composting toilet that is currently available in the market.

关键词： material flow     value flow     resource recycling system     sustainable design     initial cost     urban slum    

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多相复合陶瓷刀具材料的设计与制备

许崇海,艾兴

《中国工程科学》 2001年 第3卷 第3期   页码 71-74

摘要：

陶瓷材料的多相复合与计算机辅助设计是21世纪先进陶瓷材料的重要发展趋势。文章采用理论与实验相结合的方法，建立了多相复合陶瓷刀具材料力学性能与材料组分之间关系的数学模型，采用计算机辅助优 化设计技术求得材料的最优组分。在此基础上，利用热压技术制得一种Al2〇3-SiC-(W,Ti) C多相复合陶瓷刀具材料，该材料具有良好的综合力学性能。

关键词： 陶瓷刀具材料     多相复合     材料设计     模型     力学性能    

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Low-dose CT for lung cancer screening: opportunities and challenges

null

《医学前沿（英文）》 2018年 第12卷 第1期   页码 116-121 doi: 10.1007/s11684-017-0600-1

摘要：

Lung cancer is among the most frequently diagnosed cancers worldwide and the leading cause of cancer death in both males and females. Screening for lung cancer coupled with earlier intervention has long been studied as an approach to mortality reduction. However, minimal progress was achieved until recently, when low-dose spiral computed tomography (LDCT) screening demonstrated a 20% reduction in mortality from lung cancer in a randomized controlled trial (RCT), the National Lung Screening Trial, from the United States. On the basis of this finding, LDCT has been recommended for lung cancer screening in high-risk populations by several clinical guidelines. However, results from the following independent RCTs in Europe failed to show consistent conclusions. In addition, intractable problems gradually emerged with the progress of LDCT screening. This paper summarizes and discusses the main observations and challenges of LDCT screening for lung cancer. Before spreading implementation of LDCT screening, challenges, including high false-positive rates, overdiagnosis, enormous costs, and radiation risk, must be addressed. Complementary biomarkers and technical improvement are expected in the field of lung cancer screening in the near future.

关键词： lung cancer     low-dose computerized tomography     early detection     opportunities     challenges    

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Genetic biosensors for small-molecule products: Design and applications in high-throughput screening

Qingzhuo Wang,Shuang-Yan Tang,Sheng Yang

《化学科学与工程前沿（英文）》 2017年 第11卷 第1期   页码 15-26 doi: 10.1007/s11705-017-1629-z

摘要： Overproduction of small-molecule chemicals using engineered microbial cells has greatly reduced the production cost and promoted environmental protection. Notably, the rapid and sensitive evaluation of the concentrations of the desired products greatly facilitates the optimization process of cell factories. For this purpose, many genetic components have been adapted into biosensors of small molecules, which couple the intracellular concentrations of small molecules to easily detectable readouts such as fluorescence, absorbance, and cell growth. Such biosensors allow a high-throughput screening of the small-molecule products, and can be roughly classified as protein-based and RNA-based biosensors. This review summarizes the recent developments in the design and applications of biosensors for small-molecule products.

关键词： biosensor     small molecule product     transcription factor     riboswitch     high-throughput screening    

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Design and applications of morphing aircraft and their structures

《机械工程前沿（英文）》 2023年 第18卷 第3期 doi: 10.1007/s11465-023-0750-6

摘要： Morphing aircraft can adaptively regulate their aerodynamic layout to meet the demands of varying flight conditions, improve their aerodynamic efficiency, and reduce their energy consumption. The design and fabrication of high-performance, lightweight, and intelligent morphing structures have become a hot topic in advanced aircraft design. This paper discusses morphing aircraft development history, structural characteristics, existing applications, and future prospects. First, some conventional mechanical morphing aircraft are examined with focus on their morphing modes, mechanisms, advantages, and disadvantages. Second, the novel applications of several technologies for morphing unmanned aerial vehicles, including additive manufacturing for fabricating complex morphing structures, lattice technology for reducing structural weight, and multi-mode morphing combined with flexible skins and foldable structures, are summarized and categorized. Moreover, in consideration of the further development of active morphing aircraft, the paper reviews morphing structures driven by smart material actuators, such as shape memory alloy and macro-fiber composites, and analyzes their advantages and limitations. Third, the paper discusses multiple challenges, including flexible structures, flexible skins, and control systems, in the design of future morphing aircraft. Lastly, the development and application of morphing structures in the aerospace field are discussed to provide a reference for future research and engineering applications.

关键词： morphing aircraft     additive manufacturing     lattice structure     smart material     flexible structure     flexible skin    

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Achieving desired nodal lines in freely vibrating structures via material-field series-expansion topology

《机械工程前沿（英文）》 2023年 第18卷 第3期 doi: 10.1007/s11465-023-0758-y

摘要： Accurately controlling the nodal lines of vibrating structures with topology optimization is a highly challenging task. The major difficulties in this type of problem include a large number of design variables, the highly nonlinear and multi-peak characteristics of iteration, and the changeable orders of eigenmodes. In this study, an effective material-field series-expansion (MFSE)-based topology optimization design strategy for precisely controlling nodal lines is proposed. Here, two typical optimization targets are established: (1) minimizing the difference between structural nodal lines and their desired positions, and (2) keeping the position of nodal lines within the specified range while optimizing certain dynamic performance. To solve this complex optimization problem, the structural topology of structures is first represented by a few design variables on the basis of the MFSE model. Then, the problems are effectively solved using a sequence Kriging-based optimization algorithm without requiring design sensitivity analysis. The proposed design strategy inherently circumvents various numerical difficulties and can effectively obtain the desired vibration modes and nodal lines. Numerical examples are provided to validate the proposed topology optimization models and the corresponding solution strategy.

关键词： nodal line     topology optimization     structural dynamics design     material-field series-expansion    

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Topology optimization of piezoelectric bi-material actuators with velocity feedback control

Mariana MORETTI, Emílio C. N. SILVA

《机械工程前沿（英文）》 2019年 第14卷 第2期   页码 190-200 doi: 10.1007/s11465-019-0537-y

摘要： In recent years, the new technologies and discoveries on manufacturing materials have encouraged researchers to investigate the appearance of material properties that are not naturally available. Materials featuring a specific stiffness, or structures that combine non-structural and structural functions are applied in the aerospace, electronics and medical industry fields. Particularly, structures designed for dynamic actuation with reduced vibration response are the focus of this work. The bi-material and multifunctional concepts are considered for the design of a controlled piezoelectric actuator with vibration suppression by means of the topology optimization method (TOM). The bi-material piezoelectric actuator (BPEA) has its metallic host layer designed by the TOM, which defines the structural function, and the electric function is given by two piezo-ceramic layers that act as a sensor and an actuator coupled with a constant gain active velocity feedback control (AVFC). The AVFC, provided by the piezoelectric layers, affects the structural damping of the system through the velocity state variables readings in time domain. The dynamic equation analyzed throughout the optimization procedure is fully elaborated and implemented. The dynamic response for the rectangular four-noded FE analysis is obtained by the Newmark’s time-integration method, which is applied to the physical and the adjoint systems, given that the adjoint formulation is needed for the sensitivity analysis. A gradient-based optimization method is applied to minimize the displacement energy output measured at a predefined degree-of-freedom of the BPEA when a transient mechanical load is applied. Results are obtained for different control gain values to evaluate their influence on the final topology.

关键词： topology optimization method     bi-material piezoactuator     active velocity feedback control     time-domain transient analysis     host structure design     vibration suppression    

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A review on membrane distillation in process engineering: design and exergy equations, materials and

《化学科学与工程前沿（英文）》 2022年 第16卷 第5期   页码 592-613 doi: 10.1007/s11705-021-2105-3

摘要： One of the problems that most afflicts humanity is the lack of clean water. Water stress, which is the pressure on the quantity and quality of water resources, exists in many places throughout the World. Desalination represents a valid solution to the scarcity of fresh water and several technologies are already well applied and successful (such as reverse osmosis), producing about 100 million m3·d−1 of fresh water. Further advances in the field of desalination can be provided by innovative processes such as membrane distillation. The latter is of particular interest for the treatment of waste currents from conventional desalination processes (for example the retentate of reverse osmosis) as it allows to desalt highly concentrated currents as it is not limited by concentration polarization phenomena. New perspectives have enhanced research activities and allowed a deeper understanding of mass and heat transport phenomena, membrane wetting, polarization phenomena and have encouraged the use of materials particularly suitable for membrane distillation applications. This work summarizes recent developments in the field of membrane distillation, studies for module length optimization, commercial membrane modules developed, recent patents and advancement of membrane material.

关键词： membrane distillation     recent developments     heat and mass transfer     wetting     membrane material    

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多尺度材料与过程设计的数据驱动和机理混合建模方法 Perspective

周腾, Rafiqul Gani, Kai Sundmacher

《工程（英文）》 2021年 第7卷 第9期   页码 1231-1238 doi: 10.1016/j.eng.2020.12.022

摘要：

世界人口的不断增长要求加工业以更高效和更可持续的方式生产食品、燃料、化学品和消费品。功能性过程材料是这一挑战的核心。传统上，人们根据经验或者通过反复试验的方法来发现新型先进材料。随着理论方法和相关工具的不断改进和计算机能力的提高，现在流行使用计算方法来指导材料选择和设计，这种方法也非常有效。由于材料选择与材料使用的过程操作之间存在很强的相互作用，必须同时进行材料设计和过程设计。尽管有这种重要联系，但由于通常需要使用不同规模的多个模型，材料和过程的集成设计并不容易。混合建模为解决此类复杂的设计问题提供了一个有前景的选择。在混合建模中，用数据驱动模型描述原本计算成本高昂的材料特性，而用机理模型表示众所周知的过程相关原理。本文重点介绍了混合建模在多尺度材料和过程设计中的重要性。首先介绍通用设计方法，然后选择了六个重要的应用领域：四个来自化学工程领域，两个来自能源系统工程领域。对于选定的每个领域，讨论了使用混合建模进行多尺度材料和过程设计的最新研究。最后，本文给出了结论，指出当前研究的局限性和未来的发展空间。

关键词： 数据驱动     代理模型     机器学习     混合建模     材料设计     过程优化    

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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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Combination of ARTP mutagenesis and color-mediated high-throughput screening to enhance 1-naphthol yield

Chenggang Qiu, Alei Zhang, Sha Tao, Kang Li, Kequan Chen, Pingkai Ouyang

《化学科学与工程前沿（英文）》 2020年 第14卷 第5期   页码 793-801 doi: 10.1007/s11705-019-1876-2

摘要： Strain QCG of the aerobic bacteria is capable of producing 1-naphthol from naphthalene, this strain was first isolated and characterized in this study. Strain QCG was mutagenized to enhance 1-naphthol production, using atmospheric and room temperature plasma (ARTP) technology. Then, a microbial clone screening system was used to accelerate the operation. Meanwhile, a novel color-mediated high-throughput screening using 4-aminoantipyrine was performed to screen mutants. The optimal mutant strain QCG4 produced 19.58±0.34 mg∙L 1-naphthol from naphthalene that was 47.32% higher than that of the original strain (13.29±0.28 mg∙L ). In addition, the optimal conditions for 1-naphthol production via whole-cell catalysis of strain QCG4 were determined to be an OD of 40, 150 mg∙L naphthalene, and 7.5% dimethyl formamide as a co-solvent at pH 7.5 and 26°C for 3 h, resulting in 41.18±0.12 mg∙L 1-naphthol, i.e., the mutant strain produces a 2.1-fold higher yield compared to the original strain.

关键词： Bacillus cereus QCG     naphthalene     1-naphthol     ARTP mutagenesis     high-throughput screening     4-aminoantipyrine    

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硗碛水电站大坝碎石土防渗料工程特性及土料设计

王寿根

《中国工程科学》 2004年 第6卷 第7期   页码 88-93

摘要：

硗碛水电站大坝高123 m，采用宽级配碎石土作为高土石坝心墙防渗料。对全料场进行了大量的室内工程特性试验研究以论证使用该材料的可行性，提出了设计及施工控制标准；选用代表性土料通过现场碾压试验验证该控制标准的合理性；对坝体、坝基进行了整体三维应力应变和渗流计算，分析了各种材料控制标准的合理性和共同作用下大坝的安全性；详实论述了防渗料工程特性研究方法、过程、成果，提出了心墙防渗料设计及施工控制标准。

关键词： 硗碛水电站     宽级配碎石土     防渗料     工程特性     碾压试验     土料设计    

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标题 作者 时间 类型 操作

Computational design of heterogeneous catalysts and gas separation materials for advanced chemical processing

Huaiwei Shi, Teng Zhou

期刊论文

Systematic screening procedure and innovative energy-saving design for ionic liquid-based extractive

期刊论文

A critical review of preparation design and workability measurement of concrete material for largescale

Guowei MA, Li WANG

期刊论文

Sustainable design of sanitation system based on material and value flow analysis for urban slum in Indonesia

Ken USHIJIMA, Mitsuteru IRIE, Neni SINTAWARDANI, Jovita TRIASTUTI, Umi HAMIDAH, Tadaharu ISHIKAWA, Naoyuki FUNAMIZU

期刊论文

多相复合陶瓷刀具材料的设计与制备

许崇海,艾兴

期刊论文

Low-dose CT for lung cancer screening: opportunities and challenges

null

期刊论文

Genetic biosensors for small-molecule products: Design and applications in high-throughput screening

Qingzhuo Wang,Shuang-Yan Tang,Sheng Yang

期刊论文

Design and applications of morphing aircraft and their structures

期刊论文

Achieving desired nodal lines in freely vibrating structures via material-field series-expansion topology

期刊论文

Topology optimization of piezoelectric bi-material actuators with velocity feedback control

Mariana MORETTI, Emílio C. N. SILVA

期刊论文

A review on membrane distillation in process engineering: design and exergy equations, materials and

期刊论文

多尺度材料与过程设计的数据驱动和机理混合建模方法

周腾, Rafiqul Gani, Kai Sundmacher

期刊论文

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

期刊论文

Combination of ARTP mutagenesis and color-mediated high-throughput screening to enhance 1-naphthol yield

Chenggang Qiu, Alei Zhang, Sha Tao, Kang Li, Kequan Chen, Pingkai Ouyang

期刊论文

硗碛水电站大坝碎石土防渗料工程特性及土料设计

王寿根

期刊论文