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Machine learning assisted discovering of new M_(2)X_(3)-type thermoelectric materials

Rare Metals 2022年第5期41卷 1543-1553页

作者： Du Chen Feng Jiang Liang Fang Yong-Bin Zhu Cai-Chao Ye Wei-Shu Liu Department of Materials Science and Engineering Southern University of Science and TechnologyShenzhen 518055China Department of Mechanical Engineering The University of Hong KongHong Kong 999077China Department of Physics & Guangdong Provincial Key Laboratory of Computational Science and Material Design Southern University of Science and TechnologyShenzhen 518055China Key Laboratory of Energy Conversion and Storage Technologies(Ministry of Education) Southern University of Science and TechnologyShenzhen 518055China

Recent years have witnessed a continuous discovering of new thermoelectric materials which has experienced a paradigm shift from try-and-error efforts to experience-based discovering and first-principles calculation. However, both the experiment and first-principles calculation deriving routes to determine a new compound are time and resources consuming. Here, we demonstrated a machine learning approach to discover new M_(2)X_(3)-type thermoelectric materials with only the composition information. According to the classic Bi_(2)Te_(3) material, we constructed an M_(2)X_(3)-type thermoelectric material library with 720 compounds by using isoelectronic substitution, in which only 101 compounds have crystalline structure information in the Inorganic Crystal Structure Database(ICSD) and materials Project(MP) database. A model based on the random forest(RF) algorithm plus Bayesian optimization was used to explore the underlying principles to determine the crystal structures from the known compounds. The physical properties of constituent elements(such as atomic mass, electronegativity, ionic radius) were used to define the feature of the compounds with a general formula ^(1)M^(2)M^(1)X^(2)X^(3)X(^(1)M +^(2)M:^(1)X +^(2)X+^(3)X = 2:3). The primary goal is to find new thermoelectric materials with the same rhombohedral structure as Bi_(2)Te_(3) by machine *** final trained RF model showed a high accuracy of 91% on the prediction of rhombohedral compounds. Finally, we selected four important features to proceed with the polynomial fitting with the prediction results from the RF model and used the acquired polynomial function to make further discoveries outside the pre-defined material library.

关键词： Thermoelectric materials M_(2)X_(3)-type material library Random forest(RF)algorithm Bayesian optimization Machine learning

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Design and Feasibility Test of In-House Indirect Perfusion Bioreactor for 3-D Cell Culture 15

Design and Feasibility Test of In-House Indirect Perfusion B...

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15th Biomedical engineering International Conference, BMEiCON 2023

作者： Suwannaphan, T. Tharasanit, T. Wongpakham, T. Pimpin, A. Chessadangkul, K. King Mongkut's University of Technology North Bangkok Department of Mechanical Engineering Technology Bangkok Thailand Faculty of Veterinary Science Chulalongkorn University Department of Obstetrics Gynaecology and Reproduction Bangkok Thailand Chulalongkorn University Faculty of Engineering Department of Mechanical Engineering Bangkok Thailand Chulalongkorn University Biomedical Engineering Program Faculty of Engineering Bangkok Thailand

ISBN: (纸本)9798350345247

Selection of bioreactor system depends on many factors such as type of products, process of culture, and product density. No standard for development methodology is available nowadays. This work demonstrated the development of multi mini-chamber indirect perfusion bioreactor to support 3-D cell culture. The systems consisted of scaffolds, cell/scaffold retainers, culture tanks with a single peristaltic pump. Flow simulation was conducted to investigate the effects of flow rate and inlets/outlets' position on the distribution of shear stresses on the cell/scaffold cassettes installed inside the bioreactor. The prototype with 4 culture tanks connected in series was tested for long period operation. Lastly, preliminary experiments to culture and differentiate pig muscle stem cells were conducted. The results showed that muscle cells were successfully differentiated both on glass slides and aloe vera scaffolds inside the developed bioreactor. © 2023 IEEE.

关键词： Flow simulation

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Transferrin-Mediated Nanophotosensitizer to Enhance Phototherapy with Photoacoustic Imaging Under Hypoxia

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CCS Chemistry 2025年第4期7卷 1127-1141页

作者： Mengyao Yang Yunyoung Nah Donghyeon Oh Xingshu Li Heejeong Kim Sinyoung Park Junha Lim Aibing Chen Chulhong Kim Won Jong Kim Juyoung Yoon College of Chemical and Pharmaceutical Engineering Hebei University of Science and TechnologyShijiazhuang 050018 Department of Chemistry and Nanoscience Ewha Womans UniversitySeoul 03760 Department of Chemistry POSTECH-Catholic Biomedical Engineering InstitutePOSTECHPohang 37673 Department of Electrical Engineering Convergence IT EngineeringMechanical Engineeringand Medical Science and EngineeringMedical Device Innovation CenterPOSTECHPohang 37673 Fujian Provincial Key Laboratory of Cancer Metastasis Chemoprevention and Chemotherapy College of ChemistryFuzhou UniversityFuzhou 350108 School of Interdisciplinary Bioscience and Bioengineering POSTECHPohang 37673 Graduate Program in Innovative Biomaterials Convergence Ewha Womans UniversitySeoul 03760

Various obstacles[poor tissue penetration,hypoxic tumor microenvironment,and reactive oxygen species(ROS)production quenching due to aggregation]obstruct imaging-guided high-efficiency phototherapy targeting ***,nanophthalocyanine(ZnPcN4-TF)is elaborately designed based on a synthetic phthalocyanine derivative(ZnPcN4)and nonimmunogenic transferrin(TF)through multiple noncovalent interactions for photoacoustic(PA)imaging-guided *** conjugating electron-rich amino groups effectively suppressed fluorescence and ROS generation due to the strong photoinduced electron transfer effect,ZnPcN4 became an ideal photothermal and PA imaging ***4-TF not only effectively targeted tumor sites and accumulated there,but also,surprisingly,facilitated the enhancement of ROS production via a type I process in an aggregate compared to ZnPcN4 itself,potentially due to accelerated electron ***,ZnPcN4-TF had a substantially more powerful photothermal effect than ZnPcN4 ***,this design effectively overcomes the obstacles to photodynamic therapy(aggregation-related ROS generation quenching in a hypoxic environment).Furthermore,PA imaging solves the tissue penetration challenge in optical *** study provides a broader base for designing novel photosensitizers to improve phototherapy under hypoxia.

关键词： photoacoustic imaging type I reactive oxygen species photothermal effect tumor accumulation self-assembly

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Bioinspired surface functionalization of biodegradable mesoporous silica nanoparticles for enhanced lubrication and drug release

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Friction 2023年第7期11卷 1194-1211页

作者： Xiaowei MAO Kexin CHEN Yanlong ZHAO Chunrong Xiong Jing LUO Yuguang WANG Bo WANG Hongyu ZHANG School of Chemical Engineering and Technology Hainan UniversityHaikou 570228China State Key Laboratory of Tribology Department of Mechanical EngineeringTsinghua UniversityBeijing 100084China Peking University School of Nursing&National Engineering Laboratory for Digital and Material Technology of Stomatology Beijing 100191China Beijing Research Institute of Automation for Machinery Industry Co. Ltd.Beijing 100120China Center of Digital Dentistry Peking University School and Hospital of Stomatology&NHC Research Center of Engineering and Technology for Computerized DentistryBeijing 100081China College of Chemical and Biological Engineering Shandong University of Science and TechnologyQingdao 266590China

Osteoarthritis is associated with the significantly increased friction of the joint,which results in progressive and irreversible damage to the articular cartilage.A synergistic therapy integrating lubrication enhancement and drug delivery is recently proposed for the treatment of early-stage *** the present study,bioinspired by the self-adhesion performance of mussels and super-lubrication property of articular cartilages,a biomimetic self-adhesive dopamine methacrylamide-poly(2-methacryloyloxyethyl phosphorylcholine)(DMA-MPC)copolymer was designed and synthesized via free radical *** copolymer was successfully modified onto the surface of biodegradable mesoporous silica nanoparticles(bMSNs)by the dip-coating method to prepare the dual-functional nanoparticles(bMSNs@DMA-MPC),which were evaluated using a series of surface characterizations including the transmission electron microscope(TEM),Fourier transform infrared(FTIR)spectrum,thermogravimetric analysis(TGA),X-ray photoelectron spectroscopy(XPS),*** tribological test and in vitro drug release test demonstrated that the developed nanoparticles were endowed with improved lubrication performance and achieved the sustained release of an anti-inflammatory drug,i.e.,diclofenac sodium(DS).In addition,the in vitro biodegradation test showed that the nanoparticles were almost completely biodegraded within 10 ***,the dual-functional nanoparticles were biocompatible and effectively reduced the expression levels of two inflammation factors such as interleukin-1β(IL-1β)and interleukin-6(IL-6).In summary,the surface functionalized nanoparticles with improved lubrication and local drug release can be applied as a potential intra-articularly injected biolubricant for synergistic treatment of early-stage osteoarthritis.

关键词： surface functionalization phosphorylcholine coating mesoporous silica nanoparticles hydration lubrication osteoarthritis

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Misorientation dependent thermal condition-solute field cooperative effect on competitive grain growth in the converging case during directional solidification of a nickel-base superalloy

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Journal of materials science & Technology 2022年第1期96卷 151-159页

作者： X.B.Meng J.G.Li C.N.Jing J.D.Liu S.Y.Ma J.J.Liang C.W.Zhang M.Wang B.T.Tang T.Lin J.L.Chen X.L.Zhang Q.Li School of Mechanical and Automotive Engineering Qilu University of Technology(Shandong Academy of Sciences)Jinan 250353China Institute of Metal Research Chinese Academy of SciencesShenyang110016China School of Materials Science and Engineering Shandong Jianzhu UniversityJinan 250014China AECC Shenyang Liming Aero-Engine Co. LTD.Shenyang110043China College of Material Science and Engineering North Minzu UniversityYinchuan 750021China Faculty of electro-mechanical information Weifang University of Science and TechnologyShouguang262700China

Nowadays,thermal condition and solute field are considered as the potential dominant factors controlling competitive grain growth during directional solidification ***,the controlling modes and critical conditions of competitive grain growth have been drastically debated over the past two *** this work,thermal condition and solute field are combined to study the competitive grain growth in the converging case by experimental observation and numerical simulation of bicrystal *** find the competitive grain growth is controlled by the cooperative effect of thermal condition and solute field,and the controlling modes are related to the bicrystal misorientation between favorably and unfavorably oriented *** the unfavorably oriented grain is low misoriented,unfavorably oriented grain dominates grain selection,and the competitive grain growth performs as solute field ***,with the increase of unfavorably oriented grain’s misorientation,the grain selection converts into favorably oriented grain domination,and the competitive grain growth changes to thermal condition *** explain these abnormal transformation phenomena,we propose a misorientation dependent thermal condition-solute field cooperative domination model and identify the critical conditions by a critical misorientation(θ_(cm)).According to dynamic equation of dendrite growth,we calculate the critical misorientationθ;to prove this *** theoretical calculation results agree well with the experimental results.

关键词： Competitive grain growth Cooperative effect Thermal condition Solute field Critical misorientation Unusual overgrowth Abnormal transformation

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Characterization of Spicule Structure 152nd

Characterization of Spicule Structure

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152nd Annual Meeting and Exhibition of The Minerals, Metals and materials Society, TMS 2023

作者： Tavangarian, Fariborz Gray, Jennifer L. Clark, Trevor Gao, Chao Mechanical Engineering Program School of Science Engineering and Technology Pennsylvania State University Harrisburg MiddletownPA17057 United States Materials Research Institute The Pennsylvania State University University Park PA16802 United States Department of Mechanical and Industrial Engineering Norwegian University of Science and Technology Trondheim7034 Norway

ISBN: (纸本)9783031225239

Nature has been a great source of inspiration for engineers and scientists for centuries. It provides unique ideas to overcome the unmet needs of human beings. Spicules are structural elements of Euplectella Aspergillum sponges that reside in the deep ocean. They have an exceptional microstructure that provides excellent mechanical properties. Although spicules are composed of a brittle material, silica (SiO2), they behave differently under load compared to other ceramics. This behavior is due to their concentric cylindrical structure. To produce a similar structure with potential engineering and biomedical applications, one needs to investigate its microstructure in depth. In this study, we examined the microstructure of spicules to understand their architecture as a foundation to better design biomedical implants for tissue engineering applications. © 2023, The Minerals, Metals & materials Society.

关键词： Microstructure

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Small Object Vehicle Detection Based on Improved YOLOv5 9

Small Object Vehicle Detection Based on Improved YOLOv5

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9th International Conference on Intelligent Computing and Signal Processing, ICSP 2024

作者： Li, Yongsong Kong, Bin Yu, Weiwei Jiang, Jinhui Institute of Material Science and Information Technology Anhui university Hefei China Institute of Intelligent Machines Chinese Academy of Sciences Hefei China School of Mechanical Engineering Chongqing Three Gorges University Chongqing China

ISBN: (纸本)9798350376548

With the advent of deep learning, object detection has been extensively utilized in intelligent transportation systems. However, the performance of baseline object detection models in traffic scenes is suboptimal, particularly for small object detection. To address this issue, this paper introduces an improved method for small object detection in traffic scenes based on YOLOv5, designated as YOLOv5-CBS. Initially, the convolutional modules of the model network are replaced to enhance the capability of feature extraction. Subsequently, an attention mechanism is incorporated into the Neck section of the model network, which bolsters the network's ability to capture contextual information through bidirectional encoding and decoding. Additionally, the imbalance between simple and challenging samples is mitigated by introducing a weighting function, Slide, into the model's loss function. Experimental results on the SODA10M dataset demonstrate that YOLOv5-CBS achieves average detection accuracies of 64.3% for mAP@0.5, 46.3% for mAP@0.5:0.95, and 16.2% for small object detection, representing improvements of 4.3%, 7.8%, and 2.1% over YOLOv5, respectively. © 2024 IEEE.

关键词： Intelligent systems

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Photocatalytic bio-inspired PDA-RGO/g-C3N4 nanocomposite incorporated PES membrane for removal of environmental antibiotic pollutants

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Journal of Chemical Technology and Biotechnology 2024年第6期99卷 1401-1413页

作者： Govardhanan, B. GokulaKrishnan, S.A. Arthanareeswaran, G. Ashok, M. Chen, Yong-Song Taweepreda, W. Membrane Research Laboratory Department of Chemical Engineering National Institute of Technology Tiruchirappalli Tiruchirappalli India New Generation Materials lab Department of Physics National Institute of Technology Tiruchirappalli Tiruchirappalli India Department of Mechanical Engineering and Advanced Institute of Manufacturing with High-tech Innovations National Chung Cheng University Chiayi County Taiwan Polymer Science Program Division of Physical Science Faculty of Science Prince of Songkla University Hat-Yai Thailand

BACKGROUND: Membrane technology makes it more suitable for the treatment of environmental polluted organic wastewater. Membrane fouling is one of the major concerns in commercial membranes. To overcome this issue, photocatalytic nanomaterials are embedded into the membrane to enhance its surface nature and reusability. In this investigation, polydopamine functionalized graphene oxide (PDA-RGO), graphite carbon nitride (g-C3N4) and PDA-RGO/g-C3N4 nanomaterials were incorporated within polyethersulfone membrane fabricated via a phase inversion technique. These as-prepared membranes’ functional groups and surface morphologies were investigated by Fourier transform infrared (FTIR) spectroscopy, atomic force microscopy (AFM) and field emission electron microscopy (FESEM). These as-prepared membranes were investigated for photocatalytic activity under visible-light-driven photodegradation by environmental pollutants such as Rhodamine B (RhB) and Norfloxacin (NOR). RESULTS: Compared with pristine PES membrane, the PDA-RGO/g-C3N4-PES nanocomposite membrane showed higher photocatalytic activity for Rhodamine B 94.6% and Norfloxacin 96.8%, also reached greater water flux 189 L m−2 h−1. Therefore, the bio-inspired nanocomposite-modified PDA-RGO/g-C3N4 photocatalytic membrane could have huge potential in processing environmentally polluted water. CONCLUSIONS: PDA-RGO/g-C3N4-PES nanocomposite membrane improved the membrane hydrophilicity, water flow, anti-fouling performance, rejection studies and photocatalytic degradation than the pristine membrane. The synergistic result of PDA-RGO and g-C3N4 exhibits better photodegradation efficiency of the membrane towards environmental pollutants. © 2024 Society of Chemical Industry (SCI). © 2024 Society of Chemical Industry (SCI).

关键词： Nanocomposites

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Composite of graphene and in-situ polymerized polyaniline on carbon cloth substrate for flexible supercapacitor 9

Composite of graphene and in-situ polymerized polyaniline on...

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9th Asian Physics Symposium 2021, APS 2021

作者： Sembiring, Albert Willy Jonathan Sumboja, Afriyanti Material Science and Engineering Research Group Faculty of Mechanical and Aerospace Engineering Institut Teknologi Bandung Jl. Ganesha 10 Bandung40132 Indonesia

Flexible and lightweight energy storage is required for powering wearable electronic devices. Among the developed energy storage devices, supercapacitors have gained much interest as energy storage for wearable applications through their long cycle life and high power density. This work presents a flexible supercapacitor based on carbon cloth coated with graphene/polyaniline nanocomposite. Graphene/polyaniline nanocomposite is adopted as active material due to its high stability and the synergistic feature of pseudocapacitive and electrical double layer capacitance. The nanocomposite is synthesized from aniline and graphene in the sulfuric acid solution containing carbon cloth by chemical oxidative method, allowing the aniline to polymerize directly on the carbon cloth and graphene. Flexible supercapacitor devices with PVA/H2SO4 gel electrolyte exhibit an areal capacitance of 194.90 mF/cm2 at a scan rate of 5 mV/s. The device retains 77.21% of its initial capacitance after 500 cycles of cyclic voltammetry tests and exhibits a good performance during bending at 90° and 180°. This work demonstrates the potentials of carbon cloth-based supercapacitors for high-performance wearable supercapacitors. © Published under licence by IOP Publishing Ltd.

关键词： Supercapacitor

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Nano-Ceramic Coating's Critical Contribution to Protect Centrifugal Pump Under Difficult Operating Conditions

Nano-Ceramic Coating's Critical Contribution to Protect Cent...

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2024 Advances in science and engineering Technology International Conferences, ASET 2024

作者： Albtoush, Ahmed Almajali, Mohammed Almomani, Hesham Almahadin, Aziz Mutah University Mechanical Engineering Department Karak Jordan Rabdan Academy Defence and Security Program Abu Dhabi United Arab Emirates Hashmite University Industrial Engineering Department Zarqa Jordan Higher Colleges of Technology Faculty of Engineering Technology & Science Dubai United Arab Emirates

ISBN: (纸本)9798350344134

This work is done to investigate and assess the beneficial role and added value of employing a thin layer of nano-ceramic coating to protect the components of a centrifugal pump. A case study is considered, representing a centrifugal pump operating in the Arab Potash Company (APC). The ANSYS software package was used which implements numerical finite element analysis (FEA), 3D modeling, and mathematical simulations. Variables, including Von Mises stresses, deformations, and strains, were investigated associated with a number of situations related to the operation of corrosive potash salt and coating layer. Based on the numerical analysis, the research results revealed that employing a thin layer of ceramic coating protective layer could minimize the dynamic Von Mises strength's impact on the centrifugal pump's impeller and casing by 35.55%. Furthermore, it was found that utilizing a protective layer of thin-nano ceramic could alleviate the total deformations of the centrifugal pump's impeller and casing by 67.01%. It was found that using a protective layer of the thin nano-ceramic could mitigate the equivalent elastic strain on the centrifugal pump's impeller and casing by 90.14%. It was noted that maximum total deformations occur at the tip of the blades. Coating the centrifugal pump parts could improve its components' lifespan by reducing wear, corrosion, and abrasion rates. © 2024 IEEE.

关键词： Abrasion

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