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Application of quantum chemical descriptors into quantitative structure-property relationship models

Yueping BAO, Qiuying HUANG, Wenlong WANG, Jiangjie XU, Fan JIANG, Chenghong FENG

《环境科学与工程前沿（英文）》 2011年第5卷第4期页码 505-511 doi: 10.1007/s11783-011-0318-2

摘要： Quantitative structure-property relationship (QSPR) models were developed for prediction of photolysis half-life ( ) of polychlorinated biphenyls (PCBs) in water under ultraviolet (UV) radiation. Quantum chemical descriptors computed by the PM3 Hamiltonian software were used as independent variables. The cross-validated value for the optimal QSPR model is 0.966, indicating good prediction capability for lg values of PCBs in water. The QSPR results show that the largest negative atomic charge on a carbon atom ( ) and the standard heat of formation (Δ ) have a dominant effect on values of PCBs. Higher values or lower Δ values of the PCBs leads to higher lg values. In addition, the lg values of PCBs increase with the increase in the energy of the highest occupied molecular orbital values. Increasing the largest positive atomic charge on a chlorine atom and the most positive net atomic charge on a hydrogen atom in PCBs leads to the decrease of lg values.

关键词： photolysis polychlorinated biphenyls (PCBs) quantitative structure-property relationships (QSPRs) quantum chemical descriptors

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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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The influence of chlorinated aromatics' structure on their adsorption characteristics on activated carbonto tackle chemical spills in drinking water source

Pengfei LIN,Yuan ZHANG,Xiaojian ZHANG,Chao CHEN,Yuefeng XIE,Irwin H SUFFET

《环境科学与工程前沿（英文）》 2015年第9卷第1期页码 138-146 doi: 10.1007/s11783-014-0725-2

摘要： This study focused on evaluating the efficiency of powdered activated carbon (PAC) adsorption process and tackling chlorobenzenes and chlorophenols spill in drinking water source. The adsorption kinetics and PAC’s capacities for five chlorobenzenes and three chlorophenols at drinking water contamination levels were studied in order to determine the influence of different functional groups on the adsorption behavior. The results showed that PAC adsorption could be used as an effective emergency drinking water treatment process to remove these compounds. The adsorption kinetics took 30 min to achieve nearly equilibrium and could be described by both pseudo first-order and pseudo second-order models. A mathematic relationship was developed between the pseudo first-order adsorption rate constant, k , and the solutes’ properties including lg , polarizability and molecular weight. The Freundlich isotherm equation could well describe the adsorption equilibrium behaviors of chlorinated aromatics with from 0.920 to 0.999. The H-bond donor/acceptor group, hydrophobicity, solubility and molecular volume were identified as important solute properties that affect the PAC adsorption capacity. These results could assist water professionals in removing chlorinated aromatics during emergency drinking water treatment.

关键词： chlorinated aromatics adsorption powdered activated carbon kinetics equilibrium

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Growth and properties analysis of metal-organic chemical vapor deposited MgZnO films on -AlO substrates

SHI Zengliang, LIU Dali, YAN Xiaolong, GAO Zhongmin, BAI Shiying

《机械工程前沿（英文）》 2008年第3卷第3期页码 261-264 doi: 10.1007/s11465-008-0036-z

摘要： MgZnO (0 < ? 0.12) thin films with the wurtzite structure have been successfully grown on -AlO substrates by metal-organic chemical vapor deposition (MOCVD). X-ray photoelectron spectroscopy (XPS), X-ray diffraction (XRD), photoluminescence (PL) spectrometry, and transmission measurements are performed to study the characteristics of MgZnO thin films. Results show that with increasing Mg content, the diffraction peak of MgZnO thin films shifts towards a higher diffraction angle (the biggest shift is 0.22°), and the full width at half maximum (FWHM) of the diffraction peak is broadened. Meanwhile, a blue-shift occurs at the near-band-edge (NBE) emission peak and the largest blue-shift of the band gap of the MgZnO films is 113 meV with Mg content = 0.12. Therefore, the energy band gap of the MgZnO films is determined by Mg content in the thin films and the energy band gap increases with an increase of Mg content.

关键词： increase photoelectron spectroscopy transmission wurtzite structure MgZnO

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用于高风险环境安全监测和可调热管理的具有分层核壳结构的耐化学品纱线 Article

Duo Xu, Yingcun Liu, Can Ge, Chong Gao, Ze Chen, Ziyi Su, Haoran Gong, Weilin Xu, Jian Fang

《工程（英文）》 2024年第32卷第1期页码 221-229 doi: 10.1016/j.eng.2023.06.018

摘要：

Chemical resistant textiles are vital for safeguarding humans against chemical hazards in various settings, such as industrial production, chemical accidents, laboratory activities, and road transportation. However, the ideal integration of chemical resistance, thermal and moisture management, and wearer condition monitoring in conventional chemically protective textiles remains challenging. Herein, the design, manufacturing, and use of stretchable hierarchical core–shell yarns (HCSYs) for integrated chemical resistance, moisture regulation, and smart sensing textiles are demonstrated. These yarns contain helically elastic spandex, wrapped silver-plated nylon, and surface-structured polytetrafluoroethylene (PTFE) yarns and are designed and manufactured based on a scalable fabrication process. In addition to their ideal chemical resistance performance, HCSYs can function as multifunctional stretchable electronics for real-time human motion monitoring and as the basic element of intelligent textiles. Furthermore, a desirable dynamic thermoregulation function is achieved by exploiting the fabric structure with stretching modulation. Our HCSYs may provide prospective opportunities for the future development of smart protective textiles with high durability, flexibility, and scalability.

关键词： Hierarchical core–shell structure Chemical resistant yarn Wearable strain sensor Thermoregulation

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Study on the gas permeabilities in styrene-butadiene rubber by molecular dynamics simulation

Hailu LIU, Xuejia DING, Jun YI, Liqun ZHANG, Sizhu WU,

《化学科学与工程前沿（英文）》 2010年第4卷第3期页码 257-262 doi: 10.1007/s11705-009-0270-x

摘要： In this research, molecular dynamics (MD)simulations were used to study the transport properties of small gas molecules in the butadiene-styrene copolymer(SBR). The condensed-phase optimized molecular potentials for atomistic simulation studies (COMPASS) force field was applied. The diffusion coefficients were obtained from MD (NVT ensemble) and the relationship between gas permeability; the chemical structure and free volume of butadiene-styrene copolymer were investigated. The results indicated that the diffusion coefficient of oxygen declined with increasing styrene content. The fraction of free volume (FFV) in butadiene-styrene copolymer was calculated. It was concluded that diffusion coefficient increased as the FFV increases, which is in accordance with the analysis of the small molecular hop through the free volume in polymer matrix. Subsequently, the glass transition temperatures of these copolymers were calculated by MD. The result showed that the glass transition temperature increased with increasing styrene content in polymer.

关键词： diffusion atomistic simulation permeability chemical structure relationship

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Special issue on “Green chemical process and intensification”

《化学科学与工程前沿（英文）》 2022年第16卷第11期页码 1533-1535 doi: 10.1007/s11705-022-2263-y

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Special Issue for the Future Chemical Engineering Scholars of Global Chinese Chemical Engineering Symposium

《化学科学与工程前沿（英文）》 2022年第16卷第6期页码 775-776 doi: 10.1007/s11705-022-2172-0

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Insight of chemical environmental risk and its management from the vinyl chloride accident

《环境科学与工程前沿（英文）》 2023年第17卷第4期 doi: 10.1007/s11783-023-1652-x

摘要： The combustion of vinyl chloride (VC) after the train derailment accident in Ohio, USA in February, 2023 has caused widespread concern around the world. This paper tried to analyze several issues concerning the accident, including the appropriateness of the VC combustion in the emergency response in this accident, the meanings of so-called “controlled combustion”, the potential environmental risks caused by VC and combustion by-products, and follow-up work. In our view, this accident had surely caused environmental and health risks to some extent. Hence, a comprehensive environmental risk assessment is necessary, and then the site with risk should be comprehensively remediated, hazardous waste should be harmlessly treated as soon as possible. Finally, this accident suggests that further efforts should be taken to bridge the gap between chemical safety management and their environmental risk management.

关键词： Vinyl chloride Combustion Chemical safety management Environmental risk Emerging contaminants

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Effects of sulfur on variations in the chemical speciation of heavy metals from fly ash glass

《环境科学与工程前沿（英文）》 2023年第17卷第10期 doi: 10.1007/s11783-023-1728-7

摘要：

● A higher sulfur content reduced the curing rate of Cr in glass.

关键词： Dechlorinated fly ash SO₃ Heavy metal Chemical speciation Glass solidification

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我国林产化学工业发展的新动向

宋湛谦

《中国工程科学》 2001年第3卷第2期页码 1-6

摘要：

林产化学工业是将可再生的森林资源经过化学加工生产出各种有用的产品。它是森林资源高效可持续利用的一个重要组成部分。文章介绍我国林产化学工业的现状，并指出今后发展方向，即加强创新研究，开发深加工产品；推进林产化工企业向大型化发展；发展木材制浆造纸和开发木质能源。

关键词：林产化学工业森林资源化学加工

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Bioinspired and biomimetic membranes for water purification and chemical separation: A review

《环境科学与工程前沿（英文）》 2021年第15卷第6期 doi: 10.1007/s11783-021-1412-8

摘要：

•The history of biological and artificial water channels is reviewed.

关键词： Aquaporins Artificial water channels Biomimetic membranes Chemical separation and water purification

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Chemical transdifferentiation: closer to regenerative medicine

null

《医学前沿（英文）》 2016年第10卷第2期页码 152-165 doi: 10.1007/s11684-016-0445-z

摘要：

Cell transdifferentiation, which directly switches one type of differentiated cells into another cell type, is more advantageous than cell reprogramming to generate pluripotent cells and differentiate them into functional cells. This process is crucial in regenerative medicine. However, the cell-converting strategies, which mainly depend on the virus-mediated expression of exogenous genes, have clinical safety concerns. Small molecules with compelling advantages are a potential alternative in manipulating cell fate conversion. In this review, we briefly retrospect the nature of cell transdifferentiation and summarize the current developments in the research of small molecules in promoting cell conversion. Particularly, we focus on the complete chemical compound-induced cell transdifferentiation, which is closer to the clinical translation in cell therapy. Despite these achievements, the mechanisms underpinning chemical transdifferentiation remain largely unknown. More importantly, identifying drugs that induce resident cell conversion in vivo to repair damaged tissue remains to be the end-goal in current regenerative medicine.

关键词： cell therapy cell transdifferentiation chemical compounds small molecules tissue regeneration

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Hexachlorobutadiene emissions from typical chemical plants

Minxiang Wang, Lili Yang, Xiaoyun Liu, Zheng Wang, Guorui Liu, Minghui Zheng

《环境科学与工程前沿（英文）》 2021年第15卷第4期 doi: 10.1007/s11783-020-1352-8

摘要： Abstract • Unintentional HCBD production in typical chemical plants was investigated. • The highest HCBD concentrations were found in the bottom residue. • Tri/tetrachloroethylene production processes were important HCBD sources. Hexachlorobutadiene (HCBD) was classed as a persistent organic pollutant under the Stockholm Convention in 2015. HCBD is mainly an unintentionally produced by-product of chlorinated hydrocarbon (e.g., trichloroethylene and tetrachloroethylene) synthesis. Few studies of HCBD formation during chemical production processes have been performed, so HCBD emissions from these potentially important sources are not understood. In this study, HCBD concentrations in raw materials, intermediate products, products, and bottom residues from chemical plants producing chlorobenzene, trichloroethylene, and tetrachloroethylene were determined. The results indicated that HCBD is unintentionally produced at much higher concentrations in trichloroethylene and tetrachloroethylene plants than chlorobenzene plants. The sum of the HCBD concentrations in the samples from all of the trichloroethylene and tetrachloroethylene production stages in plant PC was 247000 mg/mL, about three orders of magnitude higher than the concentrations in the tetrachloroethylene production samples (plant PB) and about six orders of magnitude higher than the concentrations in the chlorobenzene production samples (plant PA). The HCBD concentrations were highest in bottom residues from all of the plants. The concentrations in the bottom residue samples contributed 24%–99% of the total HCBD formed in the chemical production plants. The bottom residue, being hazardous waste, could be disposed of by incineration. The HCBD concentrations were much higher in intermediate products than raw materials, indicating that HCBD formed during production of the intended chemicals. The results indicate the concentrations of HCBD unintentionally produced in typical chemical plants and will be useful in developing protocols for controlling HCBD emissions to meet the Stockholm Convention requirements.

关键词： Hexachlorobutadiene Chemical plant Chlorobenzene Trichloroethylene Tetrachloroethylene

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Opportunities and challenges for a Golden Age of chemical engineering

Phillip R. WESTMORELAND

《化学科学与工程前沿（英文）》 2014年第8卷第1期页码 1-7 doi: 10.1007/s11705-014-1416-z

摘要： Chemical engineering is entering a new Golden Age of practice, thought, and impact, accompanied by great new opportunities and challenges. Five aspects mark this development: a new abundance of hydrocarbons; the evolution of biology into a molecular science; the ubiquity of powerful computational tools; the trend in manufacturing to be more process-oriented; and the systems approach that is part of ChE education from its first stages. There are important technical challenges, including technology creation and environmental impact, but just as important are new appreciation for and attention to challenges that require societal dialogues about complexity, uncertainty, and evolving and sometimes contradictory requirements. Crucial to all these impacts is enhancing the identity of what the profession is. That must be based on recognizing that the core of chemical engineering is applying molecular sciences to create value and advance the quality of life.

关键词： hydrocarbons biotechnology computation cyberinfrastructure manufacturing environmental

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标题作者时间类型操作

Application of quantum chemical descriptors into quantitative structure-property relationship models

Yueping BAO, Qiuying HUANG, Wenlong WANG, Jiangjie XU, Fan JIANG, Chenghong FENG

期刊论文

Computational design of structured chemical products

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

期刊论文

The influence of chlorinated aromatics' structure on their adsorption characteristics on activated carbonto tackle chemical spills in drinking water source

Pengfei LIN,Yuan ZHANG,Xiaojian ZHANG,Chao CHEN,Yuefeng XIE,Irwin H SUFFET

期刊论文

Growth and properties analysis of metal-organic chemical vapor deposited MgZnO films on -AlO substrates

SHI Zengliang, LIU Dali, YAN Xiaolong, GAO Zhongmin, BAI Shiying

期刊论文

用于高风险环境安全监测和可调热管理的具有分层核壳结构的耐化学品纱线

Duo Xu, Yingcun Liu, Can Ge, Chong Gao, Ze Chen, Ziyi Su, Haoran Gong, Weilin Xu, Jian Fang

期刊论文

Study on the gas permeabilities in styrene-butadiene rubber by molecular dynamics simulation

Hailu LIU, Xuejia DING, Jun YI, Liqun ZHANG, Sizhu WU,

期刊论文

Special issue on “Green chemical process and intensification”