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Computational Identification and Experimental Demonstration of High-Performance Methane Sorbents

Angewandte Chemie 2022年第25期134卷

作者： Dr. Karabi Nath Dr. Alauddin Ahmed Prof. Dr. Donald J. Siegel Prof. Dr. Adam J. Matzger Department of Chemistry and Macromolecular Science and Engineering Program University of Michigan 930 North University Avenue Ann Arbor MI 48109 USA Mechanical Engineering Department University of Michigan Ann Arbor MI 48109 USA Materials Science and Engineering Applied Physics Program and University of Michigan Energy Institute University of Michigan Ann Arbor MI 48109 USA Current address: Walker Department of Mechanical Engineering Texas Materials Institute and Oden Institute for Computational Engineering and Sciences University of Texas at Austin 204 E. Dean Keeton Street ETC II 5.160 Austin TX 78712-1591 USA

Remarkable methane uptake is demonstrated experimentally in three metal-organic frameworks (MOFs) identified by computational screening: UTSA-76, UMCM-152 and DUT-23-Cu. These MOFs outperform the benchmark sorbent, HKUST-1, both volumetrically and gravimetrically, under a pressure swing of 80 to 5 bar at 298 K. Although high uptake at elevated pressure is critical for achieving this performance, a low density of high-affinity sites (coordinatively unsaturated metal centers) also contributes to a more complete release of stored gas at low pressure. The identification of these MOFs facilitates the efficient storage of natural gas via adsorption and provides further evidence of the utility of computational screening in identifying overlooked sorbents.

关键词： Computational Screening Deliverable Capacity Interatomic Potentials Metal Organic Framework (MOF) Methane Storage

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Microstructure and Quasi-Static Mechanical Behavior of Cryoforged AA2519 Alloy

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materials sciences and Applications 2019年第2期10卷 137-149页

作者： Amin Azimi Gbadebo Moses Owolabi Hamid Fallahdoost Nikhil Kumar Horace Whitworth Department of Mechanical Engineering Howard University Washington DC USA Department of Mechanical Engineering Materials Science and Engineering Program Binghamton University (SUNY) Binghamton NY USA

In this study, AA2519 alloy was initially processed by multi axial forging (MAF) at room and cryogenic temperatures. Subsequently, the microstructure and the mechanical behavior of the processed samples under quasi-static loading were investigated to determine the influence of cryogenic forging on alloys’ subgrains dimensions, grain boundaries interactions, strength, ductility and toughness. In addition, the failure mechanisms at the tensile rupture surfaces were characterized using scanning electron micro-scope (SEM). The results show significant improvements in the strength, ductility and toughness of the alloy as a result of the cryogenic MAF process. The formation of nanoscale crystallite microstructure, heavily deformed grains with high density of grain boundaries and second phase breakage to finer particles were characterized as the main reasons for the increase in the mechanical properties of the cryogenic forged samples. The cryogenic processing of the alloy resulted in the formation of an ultrafine grained material with tensile strength and toughness that are ~41% and ~80% higher respectively after 2 cycles MAF when compared with the materials processed at ambient temperature. The fractography analysis on the tested materials shows a substantial ductility improvement in the cryoforged (CF) samples when compared to the room temperature forged (RTF) samples which is in alignment with their stress-strain profiles. However, extended forging at higher cycles than 2 cycles led only to increase in strength at the expense of ductility for both the CF and RTF samples.

关键词： AA2519 Aluminum Alloy Cryogenic Forging Quasi-Static Mechanical Behavior Microstructure Investigation Fractography Analysis

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Modeling liquid water by climbing up Jacob’s ladder in density functional theory facilitated by using deep neural network potentials

arXiv

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arXiv 2021年

作者： Zhang, Chunyi Tang, Fujie Chen, Mohan Zhang, Linfeng Qiu, Diana Y. Perdew, John P. Klein, Michael L. Wu, Xifan Department of Physics Temple University PhiladelphiaPA19122 United States HEDPS Center for Applied Physics and Technology College of Engineering Peking University Beijing100871 China Program in Applied and Computational Mathematics Princeton University PrincetonNJ08544 United States Department of Mechanical Engineering and Materials Science Yale University New HavenCT06520 United States Department of Chemistry Temple University PhiladelphiaPA19122 United States Institute for Computational Molecular Science Temple University PhiladelphiaPA19122 United States

Within the framework of Kohn-Sham density functional theory (DFT), the ability to provide good predictions of water properties by employing a strongly constrained and appropriately normed (SCAN) functional has been extensively demonstrated in recent years. Here, we further advance the modeling of water by building a more accurate model on the fourth rung of Jacob’s ladder with the hybrid functional, SCAN0. In particular, we carry out both classical and Feynman path-integral molecular dynamics calculations of water with the SCAN0 functional and the isobaric-isothermal ensemble. In order to generate the equilibrated structure of water, a deep neural network potential is trained from the atomic potential energy surface based on ab initio data obtained from SCAN0 DFT calculations. For the electronic properties of water, a separate deep neural network potential is trained using the Deep Wannier method based on the maximally localized Wannier functions of the equilibrated trajectory at the SCAN0 level. The structural, dynamic, and electric properties of water were analyzed. The hydrogen-bond structures, density, infrared spectra, diffusion coefficients, and dielectric constants of water, in the electronic ground state, are computed using a large simulation box and long simulation time. For the properties involving electronic excitations, we apply the GW approximation within many-body perturbation theory to calculate the quasiparticle density of states and bandgap of water. Compared to the SCAN functional, mixing exact exchange mitigates the self-interaction error in the meta-generalized-gradient approximation and further softens liquid water towards the experimental direction. For most of the water properties, the SCAN0 functional shows a systematic improvement over the SCAN functional. © 2021, CC BY.

关键词： Deep neural networks

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In-situ observation of hydrogen nanobubbles formation on graphene surface by AFM-SECM

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Electrochimica Acta 2024年 493卷

作者： Kholimatussadiah, Septia Hsu, Chia-Ling Ke, Shang-Wei Chou, Tsu-Chin Wu, Yung-Fu Yakimova, Rositsa Kumatani, Akichika Chen, Kuei-Hsien Chen, Li-Chyong Du, He-Yun Department of Physics National Taiwan University Taipei 10617 Taiwan Nano Science and Technology Taiwan International Graduate Program Academia Sinica Taipei 10617 Taiwan Center for Condensed Matter Sciences National Taiwan University Taipei 10617 Taiwan Center of Atomic Initiative for New Materials National Taiwan University Taipei 10617 Taiwan Department of Chemical Engineering Ming Chi University of Technology New Taipei City24301 Taiwan Institute of Atomic and Molecular Sciences Academia Sinica Taipei 10617 Taiwan Institute of Analytical and Environmental Sciences National Tsing Hua University Hsinchu 300044 Taiwan Department of Physics Chemistry and Biology Linköping University SE-581 83 Linköping Sweden Institute of Engineering Innovation School of Engineering The University of Tokyo Tokyo 113-8656 Japan Saitama 332-0012 Japan Tohoku University Sendai980-8577 Japan Battery Research Center of Green Energy Ming Chi University of Technology New Taipei City24301 Taiwan Biochemical Technology R&D Center Ming Chi University of Technology New Taipei City24301 Taiwan Center for Sustainability and Energy Technologies Chang Gung University Taoyuan City33302 Taiwan

Gas bubble evolution is an important phenomenon in many electrochemical processes and it is highly sensitive to the surface properties. Here we visualize the gas bubble dynamics on the surface of different graphene substrates during hydrogen evolution reaction (HER) using atomic force microscopy combined with scanning electrochemical microscopy. The low overpotential and low surface hydrophobicity of few-layer graphene formed on C-phase SiC causes the uniform distribution of hydrogen nanobubbles, which easily depart from the surface during the reaction. Conversely, the high overpotential and more hydrophobic surface of HOPG induces hydrogen bubbles to linger on the surface for an extended duration, leading to its accumulation and the subsequent formation of microbubbles. This in-situ nanoscale electrochemical mapping of hydrogen bubble dynamics provides new insight into electrocatalytic HER that occurs on non-metal electrodes. © 2024 Elsevier Ltd

关键词： Graphene

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Corrigendum to“Strontium modulates osteogenic activity of bone cement composed of bioactive borosilicate glass particles by activating Wnt/β-catenin signaling pathway”[***.5(2020)334-347]

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Bioactive materials 2021年第8期6卷 2643-2645页

作者： Xu Cui Yadong Zhang Jianyun Wang Chengcheng Huang Yudong Wang Hongsheng Yang Wenlong Liu Ting Wang Deping Wang Guocheng Wang Changshun Ruan Dafu Chen William W.Lu Wenhai Huang Mohamed N.Rahaman Haobo Pan Center for Human Tissues and Organs Degeneration Shenzhen Institutes of Advanced TechnologyChinese Academy of ScienceShenzhen518055PR China Schools of Materials Science and Engineering Tongji UniversityShanghai201804PR China Department of Orthopaedics Shanghai Fengxian Central HospitalSouth Campus of the Sixth People’s Hospital Affiliated to Shanghai Jiao Tong UniversityShanghai201499PR China Department of Orthopaedics Fengxian Central Hospital Affiliated to Southern Medical UniversityShanghai201499PR China Shenzhen Healthemes Biotechnology Co.Ltd Shenzhen518102PR China Shenzhen Key Laboratory for Innovative Technology in Orthopaedic Trauma Department of OrthopaedicsThe University of Hong Kong-Shenzhen HospitalUniversity of Hong KongShenzhen518053PR China Laboratory of Bone Tissue Engineering Beijing Laboratory of Biomedical MaterialsBeijing Research Institute of Orthopaedics and TraumatologyBeijing Jishuitan HospitalBeijing100035PR China Department of Orthopaedics and Traumatology The University of Hong KongRoom 907Lab Block21 Sassoon RoadHong KongChina Department of Materials Science and Engineering Missouri University of Science and TechnologyMO65409-0340USA

The authors regret that the printed version of the above article contained a number of errors which were not identified during the proofing *** correct and final version *** authors would like to apologies for any inconvenience *** authors regret:1.“…and the underlying molecular mechanism of this simulation is yet to be determined”,Page 335,needs to be corrected to“and the underlying molecular mechanism of this stimulation is yet to be determined”.

关键词： silicate corrected stimulation

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Author Correction: Boosting hydrogel conductivity via water-dispersible conducting polymers for injectable bioelectronics

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Nature communications 2025年第1期16卷 5308页

作者： Hossein Montazerian Elham Davoodi Canran Wang Farnaz Lorestani Jiahong Li Reihaneh Haghniaz Rohan R Sampath Neda Mohaghegh Safoora Khosravi Fatemeh Zehtabi Yichao Zhao Negar Hosseinzadeh Tianhan Liu Tzung K Hsiai Alireza Hassani Najafabadi Robert Langer Daniel G Anderson Paul S Weiss Ali Khademhosseini Wei Gao David H. Koch Institute for Integrative Cancer Research Massachusetts Institute of Technology Cambridge Massachusetts USA. Department of Bioengineering University of California Los Angeles Los Angeles California USA. Mechanical Engineering Department University of Utah Salt Lake City Utah USA. Terasaki Institute for Biomedical Innovation Los Angeles California USA. Andrew and Peggy Cherng Department of Medical Engineering Division of Engineering and Applied Science California Institute of Technology Pasadena California USA. Department of Engineering Science and Mechanics Pennsylvania State University University Park Pennsylvania USA. Department of Chemistry and Biochemistry University of California Los Angeles Los Angeles California USA. Department of Electrical and Computer Engineering University of British Columbia Vancouver British Columbia Canada. Terasaki Institute for Biomedical Innovation Los Angeles California USA. hassania@***. Department of Chemical Engineering Massachusetts Institute of Technology Cambridge Massachusetts USA. Department of Anesthesiology Boston Children's Hospital Boston Massachusetts USA. Institute for Medical Engineering and Science Massachusetts Institute of Technology Cambridge Massachusetts USA. Harvard-Massachusetts Institute of Technology Division of Health Sciences and Technology Massachusetts Institute of Technology Cambridge Massachusetts USA. Department of Bioengineering University of California Los Angeles Los Angeles California USA. psw@cnsi.ucla.edu. Department of Chemistry and Biochemistry University of California Los Angeles Los Angeles California USA. psw@cnsi.ucla.edu. Department of Materials Science and Engineering University of California Los Angeles Los Angeles California USA. psw@cnsi.ucla.edu. Terasaki Institute for Biomedical Innovation Los Angeles California USA. khademh@***. Andrew and Peggy Cherng Department of Medical Engineering Division of Engineering and Applied Science California In

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Partially Ion-Paired Solvation Structure Design for Lithium-Sulfur Batteries under Extreme Operating Conditions

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Angewandte Chemie 2023年第5期136卷

作者： Dr. Guorui Cai Hongpeng Gao Mingqian Li Varun Gupta John Holoubek Prof. Tod A. Pascal Prof. Ping Liu Prof. Zheng Chen Department of NanoEngineering University of California San Diego La Jolla CA 92093 USA Program of Materials Science and Engineering University of California San Diego La Jolla CA 92093 USA Sustainable Power and Energy Center University of California San Diego La Jolla CA 92093 USA Program of Chemical Engineering University of California San Diego La Jolla CA 92093 USA

Achieving increased energy density under extreme operating conditions remains a major challenge in rechargeable batteries. Herein, we demonstrate an all-fluorinated ester-based electrolyte comprising partially fluorinated carboxylate and carbonate esters. This electrolyte exhibits temperature-resilient physicochemical properties and moderate ion-paired solvation, leading to a half solvent-separated and half contact-ion pair in a sole electrolyte. As a result, facile desolvation and preferential reduction of anions/fluorinated co-solvents for LiF-dominated interphases are achieved without compromising ionic conductivity (>1 mS cm −1 even at −40 °C). These advantageous features were found to apply to both lithium metal and sulfur-based electrodes even under extreme operating conditions, allowing stable cycling of Li || sulfurized polyacrylonitrile (SPAN) full cells with high SPAN loading (>3.5 mAh cm −2 ) and thin Li anode (50 μm) at −40, 23 and 50 °C. This work offers a promising path for designing temperature-resilient electrolytes to support high energy density Li metal batteries operating in extreme conditions.

关键词： Battery Electrolyte Extreme Temperatures Ion Solvation Ion Transports

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Corrigendum to "Fabrication and preliminary evaluation of a biomimetic bi-oriented tubular graft based on heparinized bacterial cellulose/chitosan for vascular tissue engineering" [Mater. Today Commun. 44 (2025) 111910](materials Today Communications (2025) 44, (S2352492825004222), (10.1016/***.2025.111910))

引用

materials Today Communications 2025年 44卷

作者： Liu, Li Liu, Mengxuan Qi, Fuyu Li, Basen Li, Xiaohong Hu, Ke Yang, Guang Innovation Centre for Science and Technology Affiliated Hospital of North Sichuan Medical College Nanchong637000 China Department of Biomedical Engineering College of Life Science and Technology Huazhong University of Science and Technology Wuhan430074 China Department of Radiology Tongji Hospital Tongji Medical College Huazhong University of Science and Technology Wuhan430030 China State Key Laboratory of New Textile Materials and Advanced Processing Wuhan Textile University Wuhan430200 China Department of Vascular Surgery Union Hospital Tongji Medical College Huazhong University of Science and Technology Wuhan430030 China

The authors regret the authors'name"Mengheng Liu" was incorrectly spelt. The correct name should be "Mengxuan Liu". The authors would like to apologise for any inconvenience caused. © 2025 Elsevier Ltd

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Short-range order and origin of the low thermal conductivity in compositionally complex rare-earth niobates and tantalates

arXiv

引用

arXiv 2021年

作者： Wright, Andrew J. Wang, Qingyang Yeh, Yi-Ting Zhang, Dawei Everett, Michelle Neuefeind, Joerg Chen, Renkun Luo, Jian Department of NanoEngineering University of California San Diego San diegoCA92093 United States Department of Mechanical and Aerospace Engineering University of California San Diego San diegoCA92093 United States Program of Materials Science and Engineering University of California San Diego San diegoCA92093 United States Oak Ridge National Laboratory One Bethel Valley Road Oak RidgeTN37831 United States

Rare-earth niobates and tantalates possess low thermal conductivities, which can be further reduced in high-entropy compositions. Here, a large number of 40 compositions are synthesized to investigate the origin of low thermal conductivity. Amongst, 29 possess single (nominally cubic) fluorite phases and most of them are new compositionally complex (medium-or high-entropy) compositions. One new finding is that doping 2 % of light element cations can further reduce thermal conductivity. This large data set enables the discovery of a negative correlation between the thermal conductivity and averaged radius ratio of the 3+/5+ cations. While this ratio is still below the threshold for forming long-range ordered weberite phases, this correlation suggests the reduced thermal conductivity is related to short-range weberite order, which is indeed revealed by diffuse scattering in X-ray and neutron diffraction. Specifically, neutron diffraction is used characterize five selected specimens. A better fit to a weberite structure is found at nanoscale (1 nm). The characteristic length (domain size) is smaller but with stronger short-range ordering in more insulative materials. As it approaches the Ioffe-Regel limit, the phonon limit breaks down and "diffusons" give rise to the observed amorphous-like thermal conductivity. Disordered oxygen sublattices are also confirmed by neutron diffraction. © 2021, CC BY.

关键词： Elastic moduli

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Terahertz cavity magnon polaritons

arXiv

引用

arXiv 2023年

作者： Kritzell, T. Elijah Baydin, Andrey Tay, Fuyang Rodriguez, Rodolfo Nojiri, Hiroyuki Everitt, Henry O. Barsukov, Igor Kono, Junichiro Department of Electrical and Computer Engineering Rice University HoustonTX77005 United States Applied Physics Graduate Program Smalley-Curl Institute Rice University HoustonTX77005 United States Smalley-Curl Institute Rice University HoustonTX77005 United States Physics and Astronomy University of California RiversideCA92521 United States Institute for Materials Research Tohoku University Sendai980-8577 Japan DEVCOM Army Research Laboratory-South HoustonTX77005 United States Department of Physics and Astronomy Rice University HoustonTX77005 United States Department of Material Science and NanoEngineering Rice University HoustonTX77005 United States

Hybrid light-matter coupled states, or polaritons, in magnetic materials have attracted significant attention due to their potential for enabling novel applications in spintronics and quantum information processing. However, most studies to date have been carried out for ferromagnetic materials with magnon excitations at gigahertz frequencies. Here, we have investigated strong resonant photon-magnon coupling at frequencies above 1 terahertz for the first time in a prototypical room-temperature antiferromagnetic insulator, NiO, inside a Fabry-Pérot cavity. The cavity was formed by the crystal itself when it was thinned down to an optimized thickness. By using terahertz time-domain spectroscopy in high magnetic fields up to 25 T, we swept the magnon frequency through Fabry-Pérot cavity modes and observed photon-magnon anticrossing behavior, demonstrating clear vacuum Rabi splittings exceeding the polariton linewidths. These results show that NiO is a promising platform for exploring antiferromagnetic spintronics and cavity magnonics in the terahertz frequency range. Copyright © 2023, The Authors. All rights reserved.

关键词： Polariton

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