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High-throughput screening of hypothetical metal-organic frameworks for thermal conductivity

npj Computational Materials 2023年第1期9卷 2231-2242页

作者： Meiirbek Islamov Hasan Babaei Ryther Anderson Kutay B.Sezginel Jeffrey R.Long Alan J.H.McGaughey Diego A.Gomez-Gualdron Christopher E.Wilmer Department of Chemical&Petroleum Engineering University of PittsburghPittsburghPA 15261USA Department of Chemistry University of CaliforniaBerkeleyBerkeleyCA 94720USA Department of Chemical and Biological Engineering Colorado School of MinesGoldenCO 80401USA Department of Chemical and Biomolecular Engineering University of CaliforniaBerkeleyBerkeleyCA 94720USA Materials Sciences Division Lawrence Berkeley National LaboratoryBerkeleyCA 94720USA Department of Mechanical Engineering Carnegie Mellon UniversityPittsburghPA 15213USA Department of Electrical&Computer Engineering University of PittsburghPittsburghPA 15261USA

Thermal energy management in metal-organic frameworks(MOFs)is an important,yet often neglected,challenge for many adsorption-based applications such as gas storage and *** its importance,there is insufficient understanding of the structure-property relationships governing thermal transport in *** provide a data-driven perspective into these relationships,here we perform large-scale computational screening of thermal conductivity k in MOFs,leveraging classical molecular dynamics simulations and 10,194 hypothetical MOFs created using the ToBaCCo 3.0 *** found that high thermal conductivity in MOFs is favored by high densities(>1.0 g cm^(−3)),small pores(<10Å),and four-connected metal *** also found that 36 MOFs exhibit ultra-low thermal conductivity(<0.02 W m^(−1) K^(−1)),which is primarily due to having extremely large pores(~65Å).Furthermore,we discovered six hypothetical MOFs with very high thermal conductivity(>10 W m^(−1) K^(−1)),the structures of which we describe in additional detail.

关键词： conductivity thermal pores

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Enhancing electrochemo-mechanical properties of graphite-silicon anode in all-solid-state batteries via solvent-induced polar interactions in nitrile binders

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Journal of Energy Chemistry 2025年第06期 514-524页

作者： Jaecheol Choi Cheol Bak Ju Young Kim Dong Ok Shin Seok Hun Kang Yong Min Lee Young-Gi Lee Smart Materials Research Section Electronics and Telecommunications Research Institute (ETRI) Department of Semiconductor and Advanced Device Engineering University of Science and Technology (UST) Department of Energy Science & Engineering Daegu Gyeongbuk Institute of Science and Technology (DGIST) Department of Battery Engineering Yonsei University Department of Chemical and Biomolecular Engineering Yonsei University

All-solid-state batteries（ASSBs） with sulfide-type solid electrolytes（SEs） are gaining significant attention due to their potential for the enhanced safety and energy *** the slurry-coating process for ASSBs,nitrile rubber（NBR） is primarily used as a binder due to its moderate solubility in non-polar solvents,which exhibites minimal chemical reactivity with sulfide ***,the NBR binder,composed of butadiene and acrylonitrile units with differing polarities,exhibits different chemical compatibility depending on the subtle differences in polarity of ***,we systematically demonstrate how the chemical compatibility of solvents with the NBR binder influences the performance of *** is found to activate the acrylonitrile units,inducing an elongated polymer chain configuration in the binder solution,which gives an opportunity to strongly interact with the solid components of the electrode and the current ***,selecting anisole as a solvent for the NBR binder enables the fabrication of a mechanically robust graphite-silicon anode,allowing ASSBs to operate at a lower stacking pressure of 16 *** approach achieves an initial capacity of 480 mAh g-1,significantly higher than the 390 mAh g-1achieved with the NBR/toluene binder that has less chemical ***,internal stress variations during battery operation are monitored,revealing that the enhanced mechanical properties,achieved through acrylonitrile activation,effectively mitigate internal stress in the graphite/silicon composite anode.

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Will the fibers of the future be considered fibers?

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National science Review 2024年第10期11卷 15-17页

作者： Dewen Xu Ya Liu Hailiang Wang Wei Yan Changjun Jiang Meifang Zhu State Key Laboratory for Modification of Chemical Fibers and Polymer Materials College of Materials Science and Engineering Donghua University Key Laboratory of Embedded System and Service Computing Ministry of Education Tongji University Department of Computer Science and Technology Tongji University

Fiber materials are key materials that have changed human history and promoted the progress of human civilization. In ancient times, humans used feathers and animal skins for clothing, and later they widely employed natural fibers such as cotton, hemp, silk and wool to make fabrics(Fig. 1a). Chinese ancestors had mastered the art of natural fiber weaving as early as the Neolithic *** thousand years ago, people were already familiar with and adept at techniques for spinning natural fibers [1].

关键词： future will considered fibers

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Nanomaterials disrupting cell-cell junctions towards various diseases

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Nano Research 2023年第5期16卷 7053-7074页

作者： Shanbin Xu Xinlong Pang Xinyu Zhang Qian Lv Meng Zhang Jinping Wang Nengyi Ni Xiao Sun School of Chemistry and Pharmaceutical Engineering Medical Science and Technology Innovation CenterShandong First Medical University&Shandong Academy of Medical SciencesJinan 250000China Institute of Surface Analysis and Chemical Biology University of JinanJinan 250022China Department of Chemical and Biomolecular Engineering National University of SingaporeSingapore 117585Singapore

As the continuous development of the industrial revolution,nanomaterials with excellent characteristics have been widely applied in various fields,greatly increasing the probability of human exposure to nanomaterials and the concerns about the potential *** studies have shown that the toxicity of nanomaterials may be closely related to oxidative stress,inflammatory response,phagocytosis dysfunction,DNA damage,*** on our focus,nanomaterials may cross the human barrier through various channels and disrupt various cell-cell junctions,while the integrity of cellular barrier is a necessary for the normal physiological function of various ***,until now,there is still a lack of systematic discussion in this *** review illustrates the importance of cell-cell junctions in maintaining various organ functions and highlights the mechanism of various nanomaterials disrupt cell-cell junctions,as well as the possible damage to various organs,such as brain,eye,lung,breast,intestine,placenta,testis,heart,liver,kidney,skin,*** of the potential negative effects of nanomaterials will help scientists deeply understand the limitations of nanotechnology,inspiring them to develop safer and more efficient nanomaterials for future personalized nanomedicine.

关键词： nanomaterials nanotoxicity cell-cell junctions organ damage

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Interface catalytic reduction of alumina by nickle for the aluminum nanowire growth: Dynamics observed by in situ TEM

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Nano Research 2024年第3期17卷 1225-1231页

作者： Zichun Wang Dan Wang Ang Li Lizhuo Wang Xiaodong Han Yijiao Jiang Jianfeng Chen Jun Huang Beijing Advanced Innovation Center for Soft Matter Science and Engineering State Key Laboratory of Organic–Inorganic CompositesBeijing University of Chemical TechnologyBeijing 100029China Laboratory for Catalysis Engineering School of Chemical and Biomolecular EngineeringThe University of SydneyNew South Wales 2006Australia Beijing Key Laboratory of Microstructure and Property of Advanced Materials Beijing University of TechnologyBeijing 100024China Department of Engineering Macquarie UniversitySydneyNew South Wales 2109Australia

Metal nanowires show promise in a broad range of applications and can be fabricated via a number of methods,such as vapor–liquid–solid process and template-based ***,the synthesis of Al nanowires(NWs)is still challenging from the stable alumina *** this work,the Ni-catalyzed fabrication of Al NWs has been realized using various Al_(2)O_(3) *** growth dynamics of Al NWs on Ni/Al_(2)O_(3) was studied using in situ transmission electron microscopy(TEM).The effect of alumina structures,compositions,and growth temperature were *** growth of Al NWs correlates with the Na addition to the alumina *** no eutectic mixture of nickel aluminide was formed,a mechanism of Ni-catalyzed reduction of Al_(2)O_(3) for Al NWs growth has been proposed instead of the vapor–liquid–solid *** key insights reported here are not restricted to Ni-catalyzed Al NWs growth but can be extended to understanding the dynamic change and catalytic performance of Ni/Al_(2)O_(3) under working conditions.

关键词： in situ transmission electron microscopy(TEM) Al nanowires alumina reduction nanowire growth

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Advances of photothermal chemistry in photocatalysis,thermocatalysis,and synergetic photothermocatalysis for solar-to-fuel generation

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Nano Research 2022年第12期15卷 9985-10005页

作者： Minmin Gao Tianxi Zhang Ghim Wei Ho Department of Electrical and Computer Engineering National University of Singapore4 Engineering Drive 3Singapore117583Singapore Department of Chemical and Biomolecular Engineering National University of Singapore4 Engineering Drive 4Singapore117585Singapore Institute of Materials Research and Engineering Agency for ScienceTechnology and Research(A*STAR)3 Research LinkSingapore117602Singapore

The urgency of reducing pollutants and greenhouse gas emissions while maintaining fuel supply for the development of society remains one of the greatest *** energy,a clean and sustainable energy resource,can be converted into fuels through solar-driven catalysis,and this provides an attractive solution for future energy *** current development of photothermal catalysis(PTC)based on the integration of solar thermal and photochemical contributions is becoming increasingly popular for full spectrum *** combination of the thermochemical and photochemical processes synergistically drives the catalytic reactions efficiently under relatively mild *** this review,the mechanisms of PTC are classified based on driving forces and the benefits of photothermal effects in different PTC reactions are ***,the techniques for differentiating and quantifying the various effects of PTC,including experimental designs,thermometry characterization techniques,and computational studies,are ***,the major determinant properties and architectural designs for efficient photothermal catalysts are ***,applications for fuel generation through water splitting and carbon dioxide reduction are ***,the current challenges and future directions of PTC are *** article aims to provide a comprehensive review of the current advances in PTC along with a guide for understanding the mechanisms and rational material designs to pursue solar fuel that would diversify and increase the sustainability of our energy supply.

关键词： photothermal chemistry photocatalysis thermocatalysis water splitting CO_(2)conversion solar fuel

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Morphology effects in MnCeO_(x)solid solution-catalyzed NO reduction with CO:Active sites,water tolerance,reaction pathway

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Nano Research 2023年第5期16卷 6951-6959页

作者： Quanquan Shi Yifei Zhang Zhiwen Li Zhongkang Han Liangliang Xu Alfons Baiker Gao Li College of Science&College of Material Science and Art Design Inner Mongolia Agricultural UniversityHohhot 010018China College of Chemistry and Chemical Engineering Shenyang Normal UniversityShenyang 110034China State Key Laboratory of Catalysis Dalian Institute of Chemical PhysicsChinese Academy of SciencesDalian 116023China School of Materials Science and Engineering Zhejiang UniversityHangzhou 310027China Department of Chemical and Biomolecular Engineering Korea Advanced Institute of Science and TechnologyDaejeon 34141Republic of Korea Department of Chemistry and Applied Biosciences Institute for Chemical and BioengineeringETH ZurichHönggerbergHClCH-8093 ZurichSwitzerland

Morphological effects of nanoparticles are crucial in many solid-catalyzed chemical *** herein prepared two manganese-ceria solid solutions,well-defined MnCeO_(x)nanorods and MnCeO_(x)-nanocubes,exposing preferentially(111)and(100)facets of ceria,*** incorporation of Mn dopant into ceria lattice strongly enhanced the catalytic performance in the NO reduction with ***_(x)(111)catalyst outperformed MnCeO_(x)(100)counterpart due to its higher population density of oxygen vacancy ***-situ infrared spectroscopy investigations indicated that the reaction pathway over MnCeO_(x)and pristine CeO_(2)is similar and that besides the direct pathway,an indirect pathway via adsorbed hyponitrite as an intermediate cannot be ruled out.X-ray photoelectron and Raman spectroscopies as well as first-principles density functional theory(DFT)calculations indicate that the enhanced catalytic performance of MnCeO_(x)can be traced back to its“Mn–OL(VÖ)–Mn–OL(VÖ)–Ce”*** Mn dopant strongly facilitates the formation of surface oxygen vacancies(VÖ)by liberating surface lattice oxygen(OL)via CO*+OL→CO_(2)*+VÖand promotes the reduction of NO,according to NO*+VÖ→N*+OL and 2N*→N_(2).The Mn dopant impact on both the adsorption of CO and activation of OL reveals that a balance between these two effects is critical for facilitating all reaction steps.

关键词： NO reduction with CO manganese-ceria solid solution morphology effects reaction mechanism active sites

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Bootstrapping Radiography Pre-training via Siamese Masked Vision-Language Modeling with Complementary Self-distillation

Bootstrapping Radiography Pre-training via Siamese Masked Vi...

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2024 IEEE International Conference on Bioinformatics and Biomedicine, BIBM 2024

作者： Li, Wenqiang Luo, Luyang Chen, Hao Hong Kong University of Science and Technology Department of Computer Science and Engineering Hong Kong Hong Kong University of Science and Technology Hkust Shenzhen-Hong Kong Collaborative Innovation Research Institute Department of Computer Science and Engineering Department of Chemical and Biological Engineering Hong Kong

ISBN: (纸本)9798350386226

Diagnosing thoracic diseases from chest X-rays (CXR) using deep learning faces unique challenges due to the high anatomical similarity across images and the critical nature of minute anomalies. In this paper, we introduce a novel self-supervised learning framework, Siamese Masked Vision-Language Modeling with Complementary Self-distillation (SMVLM), designed to enhance disease diagnosis in CXR by addressing these specific challenges. First, we tackle the problem of high anatomical similarity and subtle variance in CXR by employing a complementary masking strategy in a Siamese network setup, which forces the model to focus on subtle, yet diagnostically relevant features from both global and local perspectives. Secondly, we enrich our model's learning capabilities by integrating a dual masked image-text contrastive loss that aligns radiographic findings with their corresponding text report, harnessing the synergistic potential of multimodal data. In conjunction with this, cross-modal image-text pre-reconstruction with registers is introduced to deepen the contextual understanding of the CXR images and radiology report, ensuring a comprehensive feature representation. Extensive evaluations on benchmark datasets demonstrate that our method significantly outperforms existing approaches, providing a robust solution for the accurate and reliable diagnosis of thoracic diseases from CXR images. © 2024 IEEE.

关键词： Self-supervised learning

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NH_(4)Cl-assisted preparation of single Ni sites anchored carbon nanosheet catalysts for highly efficient carbon dioxide electroreduction

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Journal of Materials science & Technology 2023年第11期142卷 1-9页

作者： Dan Ping Feng Yi Guiwei Zhang Shide Wu Shaoming Fang Kailong Hu Ben Bin Xu Junna Ren Zhanhu Guo Henan Provincial Key Laboratory of Surface&Interface Science Henan Engineering Research Center of Chemical Engineering Separation Process IntensificationSchool of Material and Chemical EngineeringZhengzhou University of Light IndustryZhengzhou 450002China School of Materials Science and Engineering Harbin Institute of TechnologyShenzhen 518055China Mechanical and Construction Engineering Faculty of Engineering and EnvironmentNorthumbria UniversityNewcastle upon Tyne NE18STUK College of Materials Science and Engineering Taiyuan University of Science and TechnologyTaiyuan 030024China Department of Chemical&Biomolecular Engineering Integrated Composites Lab(ICL)University of TennesseeKnoxvilleTN 37996USA

Single-atomic transition metal-nitrogen codoped carbon(M-N-C)are efficient substitute catalysts for noble metals to catalyze the electrochemical CO_(2) reduction reaction(CO_(2)RR).However,the uncontrolled aggregations of metal and serious loss of nitrogen species constituting the M-N_(x) active sites are frequently observed in the commonly used pyrolysis ***,single-atomic nickel(Ni)-based sheet-like electrocatalysts with abundant Ni-N_(4) active sites were created by using a novel ammonium chloride(NH_(4)Cl)-assited pyrolysis *** aberration correction electron microscopy and X-ray absorption fine structure analysis clearly revealed that Ni species are atomically dispersed and anchored by N in Ni-N_(4) *** addition of NH_(4)Cl optimized the mesopore size to 7-10 nm and increased the concentrations of pyridinic N(3.54 wt%)and Ni-N_(4)(3.33 wt%)*** synergistic catalytic effect derived from Ni-N_(4) active sites and pyridinic N species achieved an outstanding CO_(2) RR performance,presenting a high CO Faradaic efficiency(FE_(CO))up to 98% and a large CO partial current density of 8.5 mA cm^(-2) at a low potential of-0.62 V ***,the FE_(CO) maintains above 80% within a large potential range from -0.43 to -0.73 V *** work provides a practical and feasible approach to building highly active single-atomic catalysts for CO_(2) conversion systems.

关键词： CO_(2)reduction Electrocatalyst Single-atomic ni NH_(4)Cl Pyridinic N

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Effect of exogenous flavins on the microbial corrosion by Geobacter sulfurreducens via iron-to-microbe electron transfer

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Journal of Materials science & Technology 2024年第4期171卷 129-138页

作者： Yuting Jin Jiaqi Li Mingxing Zhang Borui Zheng Dake Xu Tingyue Gu Fuhui Wang Shenyang National Laboratory for Materials Science Northeastern UniversityShenyang 110819China Key Laboratory for Anisotropy and Texture of Materials(Ministry of Education) Northeastern UniversityShenyang 110819China Department of Chemical and Biomolecular Engineering Institute for Corrosion and Multiphase TechnologyOhio UniversityAthens OH 45701USA

Microbes can cause or accelerate metal corrosion,leading to huge losses in corrosion damages each *** sulfurreducens is a representative electroactive bacterium in many soils,sediments,and wastew-ater *** has been confirmed to directly extract electrons from elemental ***,little is known about the effect of electron shuttles in *** corrosion on stainless *** this study,we report that exogenous flavins promote iron-to-microbe electron transfer,accelerating micro-bial *** caused 1.3 times deeper pits and increased electron uptake(with 2 times increase of i_(corr))from stainless steel when riboflavin was added to the culture ***-deficient mutant data suggest that *** utilizes riboflavin as a bound-cofactor in outer membrane c-type *** finding that,in the presence of microbes,riboflavin can substantially accelerate corrosion highlights the role of flavin redox cycling for enhanced iron-to-microbe electron transfer by *** and provides new insights in microbial corrosion.

关键词： Extracellular electron transfer Microbiological corrosion Geobacter sulfurreducens Outer membrane c-type cytochromes Exogenous flavins

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