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Attribute driven inverse materials design using deep learning Bayesian framework

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npj Computational Materials 2019年第1期5卷 22-35页

作者： Piyush M.Tagade Shashishekar P.Adiga Shanthi Pandian Min Sik Park Krishnan S.Hariharan Subramanya Mayya Kolake Next Gen research Samsung Advanced Institute of TechnologySamsung R&D InstituteBangalore 560037India Autonomous Material development lab Samsung Electronics130 Samsung-roSuwonGyeonggi-do 443-803Republic of Korea

Much of computational materials science has focused on fast and accurate forward predictions of materials properties,for example,given a molecular structure predict its electronic *** is achieved with first principles calculations and more recently through machine learning approaches,since the former is computation-intensive and not practical for high-throughput *** for the right material for any given application,though follows an inverse path—the desired properties are given and the task is to find the right *** we present a deep learning inverse prediction framework,Structure Learning for Attributedriven Materials design Using Novel Conditional Sampling(SLAMdUNCS),for efficient and accurate prediction of molecules exhibiting target *** apply this framework to the computational design of organic molecules for three applications,organic semiconductors for thin-film transistors,small organic acceptors for solar cells and electrolyte additives with high redox *** method is general enough to be extended to inorganic compounds and represents an important step in deep learning based completely automated materials discovery.

关键词： inverse learning enough

Lattice-distorted Pt wrinkled nanoparticles for highly effective hydrogen electrocatalysis

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Nano research 2024年第5期17卷 3819-3826页

作者： Xue Li Xiang Han Zhenrui Yang Shun Wang Yun Yang Juan Wang Jiadong Chen Zhongwei Chen Huile Jin Wenzhou Key lab of Advanced Energy Storage and Conversion Zhejiang Province Key Lab of Leather EngineeringCollege of Chemistry and Materials EngineeringWenzhou UniversityWenzhou 325035China Institute of New Materials and Industry Technology College of Chemistry and Materials EngineeringWenzhou UniversityWenzhou 325035China department of Chemical Engineering Waterloo Institute for NanotechnologyUniversity of WaterlooWaterlooOntario N2L 3G1Canada

Modulating Pt surfaces through the introduction of lattice distortion emerges as immensely effective strategy that enhances the kinetics of alkaline hydrogen evolution and oxidation *** this study,we fabricated lattice-distorted Pt wrinkled nanoparticles(Ld-Pt WNPs)for efficient hydrogen *** Ld-Pt WNPs not only outperform the Pt/C benchmark in hydrogen oxidation reaction,achieving an excellent mass-specific current of 968.5 mA·mg_(Pt)^(-1)(9 times that of Pt/C),but also demonstrate outstanding hydrogen evolution reaction activity with a small overpotential of 58.0 *** experiments and density functional theory calculations reveal that lattice defects introduce an abundance of unsaturated coordination atoms while modifying the d-band center of *** dual effect optimizes the binding strength of crucial H and OH intermediates,leading to a significant reduction in the energy barrier of the reaction bottleneck,commonly known as the Volmer *** work unveils a fresh viewpoint on projecting and developing high efficiency electrocatalysts through defect engineering.

关键词： distortion nanoparticle hydrogen evolution reaction defect engineering hydrogen oxidation reaction

Biofabrication of nanocomposite-based scaffolds containing human bone extracellularmatrix for the differentiation of skeletal stem and progenitor cells

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Bio-design and Manufacturing 2024年第2期7卷 121-136页

作者： Yang-Hee Kim Janos M.Kanczler Stuart Lanham Andrew rawlings Marta roldo Gianluca Tozzi Jonathan I.dawson Gianluca Cidonio richard O.C.Oreffo Faculty of Medicine Bone and Joint Research GroupCentre for Human DevelopmentStem Cells and RegenerationInstitute of Developmental SciencesUniversity of SouthamptonSouthampton SO166YDUK School of Pharmacy and Biomedical Science University of PortsmouthPortsmouth PO12DTUK School of Engineering Faculty of Engineering and ScienceUniversity of GreenwichGreenwich ME44TBUK Center for Life Nano-and Neuro-Science(CLN2S) Italian Institute of Technology00161 RomeItaly

Autograft or metal implants are routinely used in skeletal ***,they fail to provide long-term clinical resolution,necessitating a functional biomimetic tissue engineering *** use of native human bone tissue for synthesizing a biomimeticmaterial inkfor three-dimensional(3d)bioprintingof skeletal tissueis anattractivestrategyfor ***,human bone extracellular matrix(bone-ECM)offers an exciting potential for the development of an appropriate microenvironment for human bone marrow stromal cells(HBMSCs)to proliferate and differentiate along the osteogenic *** this study,we engineered a novel material ink(lab)by blending human bone-ECM(B)with nanoclay(L,Laponite®)and alginate(A)polymers using extrusion-based *** inclusion of the nanoﬁller and polymeric material increased the rheology,printability,and drug retention properties and,critically,the preservation of HBMSCs viability upon *** composite of human bone-ECM-based 3d constructs containing vascular endothelial growth factor(VEGF)enhanced vascularization after implantation in an ex vivo chick chorioallantoic membrane(CAM)*** inclusion of bone morphogenetic protein-2(BMP-2)with the HBMSCs further enhanced vascularization and mineralization after only seven *** study demonstrates the synergistic combination of nanoclay with biomimetic materials(alginate and bone-ECM)to support the formation of osteogenic tissue both in vitro and ex vivo and offers a promising novel 3d bioprinting approach to personalized skeletal tissue repair.

关键词： Extracellular matrix Nanoclay Bone 3d bioprinting

3d bioprinting of in vitro porous hepatoma models:establishment,evaluation,and anticancer drug testing

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Bio-design and Manufacturing 2024年第2期7卷 137-152页

作者： Xiaoyuan Wang Zixian Liu Qianqian duan Boye Zhang Yanyan Cao Zhizhong Shen Meng Li Yanfeng Xi Jianming Wang Shengbo Sang Shanxi Key laboratory of Micro Nano Sensors and Artificial Intelligence Perception College of Electronic Information and Optical EngineeringTaiyuan University of TechnologyTaiyuan 030024China Key lab of Advanced Transducers and Intelligent Control System of the Ministry of Education Taiyuan University of TechnologyTaiyuan 030024China Shanxi Institute of 6d Artificial Intelligence Biomedical Science Taiyuan 030031China Shanxi-Zheda Institute of Advanced Materials and Chemical Engineering Taiyuan 030024China department of Pathology Shanxi Provincial Cancer HospitalTaiyuan 030024China General Hospital of Taiyuan Iron and Steel Company Taiyuan 030809China

Traditional tumor models do not tend to accurately simulate tumor growth in vitro or enable personalized treatment and are particularly unable to discover more beneficial targeted *** address this,this study describes the use of threedimensional(3d)bioprinting technology to construct a 3d model with human hepatocarcinoma SMMC-7721 cells(3dP-7721)by combining gelatin methacrylate(GelMA)and poly(ethylene oxide)(PEO)as two immiscible aqueous phases to form a bioink and innovatively applying fluorescent carbon quantum dots for long-term tracking of *** GelMA(10%,mass fraction)and PEO(1.6%,mass fraction)hydrogel with 3:1 volume ratio offered distinct pore-forming characteristics,satisfactorymechanical properties,and biocompatibility for the creation of the 3dP-7721 *** analysis and quantitative real-time fluorescence polymerase chain reaction(PCr)were used to evaluate the biological properties of the *** with the two-dimensional culture cell model(2d-7721)and the 3d mixed culture cell model(3dM-7721),3dP-7721 significantly improved the proliferation of cells and expression of tumor-related proteins and ***,we evaluated the differences between the three culture models and the effectiveness of antitumor drugs in the three models and discovered that the efficacy of antitumor drugs varied because of significant differences in resistance proteins and genes between the three *** addition,the comparison of tumor formation in the three models found that the cells cultured by the 3dP-7721 model had strong tumorigenicity in nude *** evaluation of the levels of biochemical indicators related to the formation of solid tumors showed that the 3dP-7721 model group exhibited pathological characteristics of malignant tumors,the generated solid tumors were similar to actual tumors,and the deterioration was *** research therefore acts as a foundation for the application of 3dP-7721 models in drug devel

关键词： 3d bioprinting Hepatoma tumor models drug screening Antitumor drug development

Unveiling of Terahertz Emission from Ultrafast demagnetization and the Anomalous Hall Effect in a Single Ferromagnetic Film

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Chinese Physics Letters 2024年第4期41卷 45-50页

作者：蓝志强李章顺徐浩然刘凡金钻明彭滟朱亦鸣 Terahertz Technology Innovation research Institute Terahertz Spectrum and Imaging Technology Cooperative Innovation CenterShanghai Key Lab of Modern Optical SystemUniversity of Shanghai for Science and TechnologyShanghai 200093China

Using THz emission spectroscopy,we investigate the elementary spin dynamics in ferromagnetic single-layer Fe on a sub-picosecond *** demonstrate that THz radiation changes its polarity with reversal of the magnetization applied by the external magnetic *** addition,it is found that the sign of THz polarity excited from different sides is defined by the thickness of the Fe layer and Fe/dielectric *** on the thickness and symmetry dependences of THz emission,we experimentally distinguish between the two major contributions:ultrafast demagnetization and the anomalous Hall *** experimental results not only enrich understanding of THz electromagnetic generation induced by femtosecond laser pulses but also provide a practical way to access laser-induced ultrafast spin dynamics in magnetic structures.

关键词： magnetic magnetization polarity

Mechanical Properties of TiN Coating on Nanocrystalline Surface Layer of 304 Stainless Steel

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稀有金属材料与工程 2012年第S1期41卷 85-88页

作者： Wang Changpeng Zhou Yimin Zhu Xiaodong Fu Tao Ma Shengge Xi An Jiao Tong Univ Sch Life Sci & Technol State Key Lab Mech Behav Mat Xian 710049 Peoples R China Xi An Jiao Tong Univ Minist Educ Key Lab Biomed Informat Engn Xian 710049 Peoples R China Shenzhen 863 Program Mat Surface Technol r&d Ctr Shenzhen 518029 Peoples R China

Surface nanocrystallization(SNC)can markedly improve surface mechanical properties of metallic materials and accelerate thermal diffusion of elemental *** this work we study the effects of SNC on structure and mechanical properties of TiN coating on 304 stainless steel *** steel was subjected to 15 min surface mechanical attrition treatment(SMAT)to obtain a nanocrystalline surface layer with thickness about 30μ*** coating was deposited on the surface nanocrystallized and the coarse-grained steel substrates by multi-arc ion plating.X-ray diffraction shows that TiN(111)orientation of the coating is much reduced due to SNC *** tests show that the nanocrystalline surface layer has obviously increased surface hardness of the coating system;toughness and adhesion of the coating,impact resistance of the coating system are also *** of SNC-hard coating processing over the conventional duplex treatment consisting of thermal diffusion process-hard coating are shortly discussed.

关键词： surface nanocrystallization stainless steel hard coating duplex treatment

Electrolyte-gated SrCoO_(x) FET sensor for highly sensitive detecting pH in extreme alkalinity solution

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Nano research 2024年第4期17卷 3079-3086页

作者： Han Zhou Gaocan Qi Wenbin Li Yuhang Wang Zhihao Yuan School of Materials Science and Engineering Tianjin Key Lab of Photoelectric Materials&Devicesand Key Laboratory of Display Materials and Photoelectric Devices(Ministry of Education)Tianjin University of TechnologyTianjin 300384China

The pH monitoring is significantly important in chemical industry,biological process,and pollution ***,it remains a great challenge to measure pH in extreme alkalinity ***,we employ an electrolyte-gated field-effect-transistor(FET)strategy using non-stoichiometric SrCoO_(x) with rich oxygen-vacancy defects as channel materials for detecting extreme *** corresponding channel can provide effective oxygen-ion-migration sites for reversible transformation of OH-↔O_(2)-+H^(+)driven by electric *** resultant electrolyte-gated FET sensor exhibits a sensitive linear response to high concentrations of alkaline solution,1–20 ***,the sensor has the ability to directly indicate the pH values ranging from 14.0 to 17.0 in consideration of ion-activity coefficient *** work offers a great possibility for directly detecting base concentration as well as pH values in extreme alkaline solutions.

关键词： field-effect-transistor(FET) pH sensor extreme alkaline solution SrCoO_(x) oxygen-ion migration

Vastly Synergistic Fe2CuNiS4-Nanoarchitectures Anchored 2d-Nano-Sandwich derived from Flower-Like-CuFeS2/N-Graphene and Cube-Like-NiFeS2/N-CNTs for Water Oxidation and Nitrophenol reduction

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ENErGY & ENVIrONMENTAL MATErIALS 2024年第6期7卷 274-289页

作者： Mayakrishnan, Gopiraman Vanaraj, ramkumar Xiong, Junpeng Farooq, Muhammad Ullah, Azeem Zhang, Keqin Kim, Seong Cheol Kim, Ick Soo Shinshu Univ Inst Fiber Engn IFES Interdisciplinary Cluster Cutting Edge Res ICCER Nano Fus Technol Res GrpDiv Mol & Polymers Tokida 3-15-1 Ueda Nagano 3868567 Japan Yeungnam Univ Sch Chem Engn Gyongsan 38541 South Korea Shinshu Univ Grad Sch Med Sci & Technol Tokida 3-15-1 Ueda Nagano 3868567 Japan Soochow Univ Coll Text & Clothing Engn Natl Engn Lab Modern Silk Suzhou 215123 Peoples R China

Surface area, pore properties, synergistic behavior, homogenous dispersion, and interactions between carbon matrix and metal-nanostructures are the key factors for achieving the better performance of carbon-metal based (electro)catalysts. However, the traditional hydro- or solvothermal preparation of (electro)catalysts, particularly, bi- or tri-metallic nanostructures anchored graphene (G) or carbon nanotubes (CNTs), often pose to poor metal-support interaction, low synergism, and patchy dispersion. At first, bimetallic flower-like-CuFeS2/NG and cube-like-NiFeS2/NCNTs nanocomposites were prepared by solvothermal method. The resultant bimetallic nanocomposites were employed to derive the 2d-nano-sandwiched Fe2CuNiS4/NGCNTs-SW (electro)catalyst by a very simple and green urea-mediated "mix-heat" method. The desired physicochemical properties of Fe2CuNiS4/NGCNTs-SW such as multiple active sites, strong metal-support interaction, homogenous dispersion and enhanced surface area were confirmed by various microscopic and spectroscopic techniques. To the best of our knowledge, this is the first urea-mediated "mix-heat" method for preparing 2d-nano-sandwiched carbon-metal-based (electro)catalysts. The Fe2CuNiS4/NGCNTs-SW was found to be highly effective for alkaline-mediated oxygen evolution reaction at low onset potential of 284.24 mV, and the stable current density of 10 mA cm(-2) in 1.0 m KOH for 10 h. Further, the Fe2CuNiS4/NGCNTs-SW demonstrated excellent catalytic activity in the reduction of 4-nitrophenol with good kapp value of 87.71 x 10(-2) s(-1) and excellent reusability over five cycles. Overall, the developed urea-mediated "mix-heat" method is highly efficient for the preparation of metal-nanoarchitectures anchored 2d-nano-sandwiched (electro)catalysts with high synergism, uniform dispersion and excellent metal-support interaction.

关键词： (electro)catalyst metal-sulfide nanoarchitectures mix-heat N-graphene/N-CNTs synergistic effect urea CELLULOSE NANOFIBEr COMPOSITES OXYGEN EVOLUTION TrANSFEr HYdrOGENATION GrAPHENE CATALYST FACILE ELECTrOCATALYST NANOTECHNOLOGY NANOPArTICLES EFFICIENT

dynamic ocean inverse modeling based on differentiable rendering

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Computational Visual Media 2024年第2期10卷 279-294页

作者： Xueguang Xie Yang Gao Fei Hou Aimin Hao Hong Qin State Key lab of Virtual reality Technology and Systems Beihang UniversityBeijing 100191China Qingdao research Institute Beihang UniversityQingdao 266100Chinaand Peng Cheng LabShenzhen 518000China SKLCS Institute of SoftwareChinese Academy of SciencesBeijing 100190Chinaand University of Chinese Academy of SciencesBeijing 100049China department of Computer Science Stony Brook University(SUNY at Stony Brook)Stony BrookNew York 11794-2424USA

Learning and inferring underlying motion patterns of captured 2d scenes and then re-creating dynamic evolution consistent with the real-world natural phenomena have high appeal for graphics and *** bridge the technical gap between virtual and real environments,we focus on the inverse modeling and reconstruction of visually consistent and property-verifiable oceans,taking advantage of deep learning and differentiable physics to learn geometry and constitute waves in a self-supervised ***,we infer hierarchical geometry using two networks,which are optimized via the differentiable *** extract wave components from the sequence of inferred geometry through a network equipped with a differentiable ocean ***,ocean dynamics can be evolved using the reconstructed wave *** extensive experiments,we verify that our new method yields satisfactory results for both geometry reconstruction and wave ***,the new framework has the inverse modeling potential to facilitate a host of graphics applications,such as the rapid production of physically accurate scene animation and editing guided by real ocean scenes.

关键词： inverse modeling surface reconstruction wave modeling ocean waves differentiable rendering(dr)