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SSRN 2020年

作者： Im, Soohyun Zhao, Pengyang Yoo, Geun Hee Chen, Zhen Calderon, Gabriel Gharacheh, Mehrdad Abbasi Zhu, Menglin Licata, Olivia Mazumder, Baishakhi Muller, David A. Park, Eun Soo Wang, Yunzhi Hwang, Jinwoo Department of Materials Science and Engineering Ohio State University ColumbusOH43212 United States Department of Engineering Mechanics Shanghai Jiao Tong University 800 Dongchuan Road Shanghai200240 China Research Institute of Advanced Materials Department of Materials Science and Engineering Seoul National University Seoul08826 Korea Republic of School of Applied and Engineering Physics Cornell University IthacaNY14853 United States Department of Materials Design and Innovation University at Buffalo-SUNY BuffaloNY United States Kavli Institute at Cornell for Nanoscale Science Cornell University IthacaNY14853 United States

We show the correlation between nanoscale structural heterogeneity, mechanical property, and glass-forming ability of Zr-Cu-Co-Al metallic glasses (MGs). Local regions with medium-range ordering (MRO) were directly visualized in electron dark-field images of (Zr 45 Cu 50 Al 5 ) 1- x (Zr 55 Co 25 Al 20 ) x MGs acquired using 4-dimensional scanning transmission electron microscopy (4D-STEM), which enables determination of the type, size, and volume fraction of MRO domains with high precision and statistical reliability. Angular correlation analysis of 4D-STEM data shows notable differences in MRO types between x = 0 and x = 1, and certain types of MRO involve structural frustration that correlates to high glass-forming ability. More importantly, the smaller and more diverse MRO at x = 0.5 correlates with a substantial increase in ductility, suggesting a potential role of MRO in the deformation of MGs. Mesoscale deformation simulation incorporating the experimentally determined MRO confirms that the diverse types and sizes of MRO can significantly influence the MGs’ mechanical behavior, which we attribute to the strain frustration mechanism due to increased heterogeneity. © 2020, The Authors. All rights reserved.

关键词： Metallic glass

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Structural heterogeneity, ductility, and glass forming ability of ZR-based metallic glasses

arXiv

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arXiv 2020年

作者： Im, Soohyun Zhao, Pengyang Yoo, Geun Hee Chen, Zhen Calderon, Gabriel Gharacheh, Mehrdad Abbasi Licata, Olivia Mazumder, Baishakhi Muller, David A. Park, Eun Soo Wang, Yunzhi Hwang, Jinwoo Department of Materials Science and Engineering Ohio State University ColumbusOH43212 United States Department of Engineering Mechanics Shanghai Jiao Tong University 800 Dongchuan Road Shanghai200240 China Research Institute of Advanced Materials Department of Materials Science and Engineering Seoul National University Seoul08826 Korea Republic of School of Applied and Engineering Physics Cornell University IthacaNY14853 United States Department of Materials Design and Innovation University at Buffalo-SUNY BuffaloNY United States Kavli Institute at Cornell for Nanoscale Science Cornell University IthacaNY14853 United States

We show the correlation between nanoscale structural heterogeneity and mechanical property and glass forming ability of Zr-based metallic glasses (MGs). Detailed parameters of medium range ordering (MRO) that constitutes the structural heterogeneity, including the type, size, and volume fraction of MRO domains determined using 4-dimensional scanning transmission electron microscopy, directly correlate with the ductility and glass forming ability of Zr-Cu-Co-Al MGs. Mesoscale deformation simulation incorporating the experimentally determined MRO confirms that the diverse types and sizes of MRO can significantly influence the MGs’ mechanical behavior. Copyright © 2020, The Authors. All rights reserved.

关键词： Metallic glass

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EMPRESS. X. Spatially resolved mass-metallicity relation in extremely metal-poor galaxies: Evidence of episodic star-formation fueled by a metal-poor gas infall

arXiv

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arXiv 2024年

作者： Nakajima, Kimihiko Ouchi, Masami Isobe, Yuki Xu, Yi Ozaki, Shinobu Nagao, Tohru Inoue, Akio K. Rauch, Michael Kusakabe, Haruka Onodera, Masato Nishigaki, Moka Ono, Yoshiaki Sugahara, Yuma Hattori, Takashi Hirai, Yutaka Hashimoto, Takuya Kim, Ji Hoon Moriya, Takashi J. Yanagisawa, Hiroto Aoyama, Shohei Fujimoto, Seiji Fukushima, Hajime Fukushima, Keita Harikane, Yuichi Hatano, Shun Hayashi, Kohei Ishigaki, Tsuyoshi Kawasaki, Masahiro Kojima, Takashi Komiyama, Yutaka Koyama, Shuhei Koyama, Yusei Lee, Chien-Hsiu Matsumoto, Akinori Mawatari, Ken Motohara, Kentaro Murai, Kai Nagamine, Kentaro Nakane, Minami Saito, Tomoki Sasaki, Rin Shibuya, Takatoshi Suzuki, Akihiro Takeuchi, Tsutomu T. Umeda, Hiroya Umemura, Masayuki Watanabe, Kuria Yabe, Kiyoto Yajima, Hidenobu Zhang, Yechi National Astronomical Observatory of Japan 2-21-1 Osawa Mitaka Tokyo181-8588 Japan Institute for Cosmic Ray Research The University of Tokyo 5-1-5 Kashiwanoha Chiba Kashiwa277-8582 Japan Osawa 2-21-1 Mitaka Tokyo181-8588 Japan University of Tokyo Chiba Kashiwa277-8583 Japan Kavli Institute for Cosmology University of Cambridge Madingley Road CambridgeCB3 0HA United Kingdom Cavendish Laboratory University of Cambridge 19 JJ Thomson Avenue CambridgeCB3 0HE United Kingdom Waseda Research Institute for Science and Engineering Faculty of Science and Engineering Waseda University 3-4-1 Okubo Shinjuku Tokyo169-8555 Japan Department of Physics Graduate School of Science The University of Tokyo 7-3-1 Hongo Bunkyo Tokyo113-0033 Japan Department of Astronomy Graduate School of Science The University of Tokyo 7-3-1 Hongo Bunkyo Tokyo113-0033 Japan Research Center for Space and Cosmic Evolution Ehime University Bunkyo-cho 2-5 Ehime Matsuyama790-8577 Japan Department of Physics School of Advanced Science and Engineering Faculty of Science and Engineering Waseda University 3-4-1 Okubo Shinjuku Tokyo169-8555 Japan Observatories of the Carnegie Institution for Science 813 Santa Barbara St. PasadenaCA91101 United States Observatoire de Genève Université de Genève 51 Chemin de Pégase Versoix1290 Switzerland 650 North Aohoku Place HiloHI96720 United States Department of Physics and Astronomy University of Notre Dame 225 Nieuwland Science Hall Notre DameIN46556 United States Astronomical Institute Tohoku University 6-3 Aoba Aramaki Aoba-ku Miyagi Sendai980-8578 Japan Division of Physics Faculty of Pure and Applied Sciences University of Tsukuba Ibaraki Tsukuba305-8571 Japan Faculty of Pure and Applied Sciences University of Tsukuba Ibaraki Tsukuba305-8571 Japan Astronomy Program Department of Physics and Astronomy Seoul National University 1 Gwanak-ro Gwanak-gu Seoul08826 Korea Republic of SNU Astronomy Research Cent

Using the Subaru/FOCAS IFU capability, we examine the spatially resolved relationships between gas-phase metallicity, stellar mass, and star-formation rate surface densities (Σ★ and ΣSFR, respectively) in extremely metal-poor galaxies (EMPGs) in the local universe. Our analysis includes 24 EMPGs, comprising 9,177 spaxels, which span a unique parameter space of local metallicity (12 + log(O/H) 6.9 to 7.9) and stellar mass surface density (Σ★ ∼ 105 to 107 Mo kpc−2), extending beyond the range of existing large integral-field spectroscopic surveys. Through spatially resolved emission line diagnostics based on the [N ii] BPT-diagram, we verify the absence of evolved active galactic nuclei in these EMPGs. Our findings reveal that, while the resolved mass-metallicity relation exhibits significant scatter in the low-mass regime, this scatter is closely correlated with local star-formation surface density. Specifically, metallicity decreases as ΣSFR increases for a given Σ★. Notably, half of the EMPGs show a distinct metal-poor horizontal branch on the resolved mass-metallicity relation. This feature typically appears at the peak clump with the highest Σ★ and ΣSFR and is surrounded by a relatively metal-enriched ambient region. These findings support a scenario in which metal-poor gas infall fuels episodic star formation in EMPGs, consistent with the kinematic properties observed in these systems. In addition, we identify four EMPGs with exceptionally low central metallicities (12 + log(O/H) 7.2), which display only a metal-poor clump without a surrounding metal-rich region. This suggests that such ultra-low metallicity EMPGs, at less than a few percent of the solar metallicity, may serve as valuable analogs for galaxies in the early stages of galaxy evolution. Copyright © 2024, The Authors. All rights reserved.

关键词： Spectroscopic analysis

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Microfluidic nanodevices for drug sensing and screening applications

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Biosensors and Bioelectronics 2023年 219卷 114783页

作者： Pal, Arnab Kaswan, Kuldeep Barman, Snigdha Roy Lin, Yu-Zih Chung, Jun-Hsuan Sharma, Manish Kumar Liu, Kuei-Lin Chen, Bo-Huan Wu, Chih-Cheng Lee, Sangmin Choi, Dongwhi Lin, Zong-Hong Institute of Biomedical Engineering National Tsing Hua University Hsinchu30013 Taiwan International Intercollegiate PhD Program National Tsing Hua University Hsinchu30013 Taiwan Department of Power Mechanical Engineering National Tsing Hua University Hsinchu30013 Taiwan Department of Materials Science and Engineering National Tsing Hua University Hsinchu30013 Taiwan Department of Chemistry National Tsing Hua University Hsinchu30013 Taiwan Frontier Research Center on Fundamental and Applied Sciences of Matters National Tsing Hua University Hsinchu30013 Taiwan Department of Gastroenterology and Hepatology Chang Gung Memorial Hospital Linkou Medical Center Taoyuan333 Taiwan Center of Quality Management National Taiwan University Hospital Hsinchu Branch Hsinchu30059 Taiwan College of Medicine National Taiwan University Taipei10051 Taiwan Institute of Cellular and System Medicine National Health Research Institute Zhunan 35053 Taiwan School of Mechanical Engineering Chung-Ang University Seoul06974 Korea Republic of Kyung Hee University Gyeonggi 17104 Korea Republic of

The outbreak of pandemics (e.g., severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2 in 2019), influenza A viruses (H1N1 in 2009), etc.), and worldwide spike in the aging population have created unprecedented urgency for developing new drugs to improve disease treatment. As a result, extensive efforts have been made to design novel techniques for efficient drug monitoring and screening, which form the backbone of drug development. Compared to traditional techniques, microfluidics-based platforms have emerged as promising alternatives for high-throughput drug screening due to their inherent miniaturization characteristics, low sample consumption, integration, and compatibility with diverse analytical strategies. Moreover, the microfluidic-based models utilizing human cells to produce in-vitro biomimetics of the human body pave new ways to predict more accurate drug effects in humans. This review provides a comprehensive summary of different microfluidics-based drug sensing and screening strategies and briefly discusses their advantages. Most importantly, an in-depth outlook of the commonly used detection techniques integrated with microfluidic chips for highly sensitive drug screening is provided. Then, the influence of critical parameters such as sensing materials and microfluidic platform geometries on screening performance is summarized. This review also outlines the recent applications of microfluidic approaches for screening therapeutic and illicit drugs. Moreover, the current challenges and the future perspective of this research field is elaborately highlighted, which we believe will contribute immensely towards significant achievements in all aspects of drug development. © 2022 Elsevier B.V.

关键词： Microfluidics

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Magnetic Control of Soft Chiral Phonons in PbTe

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Physical Review Letters 2022年第7期128卷 075901-075901页

作者： Andrey Baydin Felix G. G. Hernandez Martin Rodriguez-Vega Anderson K. Okazaki Fuyang Tay G. Timothy Noe, II Ikufumi Katayama Jun Takeda Hiroyuki Nojiri Paulo H. O. Rappl Eduardo Abramof Gregory A. Fiete Junichiro Kono Department of Electrical and Computer Engineering Rice University Houston Texas 77005 USA Smalley-Curl Institute Rice University Houston Texas 77005 USA Instituto de Física Universidade de São Paulo São Paulo São Paulo 05508-090 Brazil Theoretical Division Los Alamos National Laboratory Los Alamos New Mexico 87545 USA Laboratório Associado de Sensores e Materiais Instituto Nacional de Pesquisas Espaciais São José dos Campos São Paulo 12201-970 Brazil Applied Physics Graduate Program Smalley-Curl Institute Rice University Houston Texas 77005 USA Department of Physics Graduate School of Engineering Science Yokohama National University Yokohama 240-8501 Japan Institute for Materials Research Tohoku University Sendai 980-8577 Japan Department of Physics Northeastern University Boston Massachusetts 02115 USA Department of Physics Massachusetts Institute of Technology Cambridge Massachusetts 02139 USA Department of Physics and Astronomy Rice University Houston Texas 77005 USA Department of Material Science and NanoEngineering Rice University Houston Texas 77005 USA

PbTe crystals have a soft transverse optical phonon mode in the terahertz frequency range, which is known to efficiently decay into heat-carrying acoustic phonons, resulting in anomalously low thermal conductivity. Here, we studied this phonon via polarization-dependent terahertz spectroscopy. We observed softening of this mode with decreasing temperature, indicative of incipient ferroelectricity, which we explain through a model including strong anharmonicity with a quartic displacement term. In magnetic fields up to 25 T, the phonon mode splits into two modes with opposite handedness, exhibiting circular dichroism. Their frequencies display Zeeman splitting together with an overall diamagnetic shift with increasing magnetic field. Using a group-theoretical approach, we demonstrate that these observations are the result of magnetic field-induced morphic changes in the crystal symmetries through the Lorentz force exerted on the lattice ions. Thus, our Letter reveals a novel process of controlling phonon properties in a soft ionic lattice by a strong magnetic field.

关键词： Chirality Diamagnetism Magneto-dielectric effect Optical phonons Thermal conductivity Zeeman effect Terahertz time-domain spectroscopy

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Therapeutic targeting of hepatocellular carcinoma cells with antrocinol, a novel, dual-specificity, small-molecule inhibitor of the KRAS and ERK oncogenic signaling pathways

引用

Chemico-Biological Interactions 2023年第1期370卷 110329页

作者： Hsu, Chia-Hung Weng, Pei-Wei Chen, Ming-Yao Yeh, Chi-Tai Setiawan, Syahru Agung Yadav, Vijesh Kumar Wu, Alexander T.H. Tzeng, David T.W. Gong, Jian-Xian Yang, Zhen Tzeng, Yew-Min Department of Emergency Medicine Shuang Ho Hospital Taipei Medical University New Taipei City 23561 Taiwan Graduate Institute of Injury Prevention and Control College of Public Health Taipei Medical University Taipei City 11031 Taiwan Department of Emergency Medicine School of Medicine Taipei Medical University Taipei 11031 Taiwan Department of Orthopaedics School of Medicine College of Medicine Taipei Medical University Taipei 11031 Taiwan Department of Orthopaedics Shuang Ho Hospital Taipei Medical University New Taipei City 23561 Taiwan Graduate Institute of Biomedical Materials and Tissue Engineering College of Biomedical Engineering Taipei Medical University Taipei 11031 Taiwan Division of Gastroenterology and Hepatology Department of Internal Medicine Shuang Ho Hospital New Taipei City 23561 Taiwan Division of Gastroenterology and Hepatology Department of Internal Medicine School of Medicine College of Medicine Taipei Medical University Taipei 11031 Taiwan Continuing Education Program of Food Biotechnology Applications College of Science and Engineering National Taitung University Taitung 95092 Taiwan International Ph.D. Program in Medicine College of Medicine Taipei Medical University Taipei 11031 Taiwan Ph.D. Program of Translational Medicine College of Medical Science and Technology Taipei Medical University Taipei 11031 Taiwan School of Life Sciences The Chinese University of Hong Kong 999077 Hong Kong Lifebit London EC2A 2AP United Kingdom Laboratory of Chemical Genomics School of Chemical Biology and Biotechnology Peking University Shenzhen Graduate School Shenzhen 518055 China State Key Laboratory of Bioorganic Chemistry and Molecular Engineering of the Ministry of Education and Beijing National Laboratory for Molecular Science College of Chemistry and Molecular Engineering Peking University Beijing 100871 China Shenzhen Bay Laboratory Shenzhen 518055 China Department of Applied Science National Taitung University Taitung

Until recently, sorafenib has been the only treatment approved by the U.S. Food and Drug Administration for patients with advanced hepatocellular carcinoma (HCC). Some patients, however, exhibit resistance to this treatment and subsequently experience cancer progression, recurrence, or death. Therefore, identifying a new alternative treatment for patients with little or no response to sorafenib treatment is vital. In this study, we explored the therapeutic potential and underlying molecular mechanism of antrocinol ((3aS,4R,6aS,10aR)-4-(hydroxymethyl)-7,7-dimethyldecahydro-1H-naphtho[1,8a-c]furan-1-one) in patients with HCC. The results indicated that antrocinol was more therapeutically effective than antrocin, Stivarga, and sorafenib against HCC cell lines. Antrocinol also substantially suppressed the expression of KRAS-GTP, p-MEK1/2, p-ERK1/2, and p-AKT in the Huh7 cell line. Additionally, antrocinol-induced apoptosis in the Huh7 cell line, inhibited the formation of tumorspheres, and suppressed the expression of cancer stem cell markers CD133, KLF4, CD44, OCT4, SOX2, and c-Myc. Animal studies revealed that antrocinol alone considerably suppressed tumor growth in nonobese diabetic/severe combined immunodeficient mice inoculated with Huh7 tumorspheres. It also synergistically enhanced the anticancer effect of sorafenib, resulting in enhanced suppression of tumor growth (p < 0.001) and tumorsphere formation (p < 0.001). In tumor samples resected from mice treated with antrocinol alone or in combination with sorafenib, immunohistochemical analysis revealed an increase in BAX expression and a decrease in ERK and AKT protein expression. To the best of our knowledge, this is the first report of the anti-HCC activity of antrocinol. With its higher therapeutic efficacy than that of sorafenib, antrocinol is a candidate drug for patients with HCC who demonstrate little or no response to sorafenib treatment. © 2022 Elsevier B.V.

关键词： Antrocinol Cancer stemness Hepatocellular carcinoma KRAS/AKT/ERK axis Sorafenib

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Tribological properties of hydroxyapatite-coated nanorods on Ti-6Al-4V surfaces

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Scientific Reports 2025年第1期15卷 1-24页

作者： Osafo, Sarah Akua Asumadu, Tabiri Klenam, Desmond Etinosa, Precious Obayemi, John David Agyei-Tuffour, Benjamin Yaya, Abu Dodoo-Arhin, David Eluu, Stanley Chijioke Soboyejo, Wole Department of Materials Science and Engineering School of Engineering Sciences College of Basic and Applied Sciences University of Ghana Accra Legon Ghana Department of Biomaterial Sciences Dental School University of Ghana Korle Bu Campus Accra Ghana Department of Mechanical Engineering Program in Materials Science and Engineering Worcester Polytechnic Institute 100 Institute Road Worcester 01609 MA United States Department of Materials Engineering Sunyani Technical University Sunyani Ghana Global Center of Advanced Materials and Manufacturing Department of Mechanical Engineering College of Engineering State University of New York (SUNY) Polytechnic Institute 100 Seymour Street Utica 13502 NY United States Next Frontiers in Advanced Material Laboratory School of Chemical and Metallurgical Engineering University of the Witwatersrand 1 Jan Smuts Avenue Johannesburg 2050 South Africa Department of Biomedical Engineering Worcester Polytechnic Institute Gateway Park Life Sciences and Bioengineering Centre 60 Prescott Street Worcester 01609 MA United States Department of Biotechnology Ebonyi State University Abakaliki Nigeria Department of Pharmaceutical Microbiology and Biotechnology Faculty of Pharmaceutical Sciences Nnamdi Azikiwe University Anambra State Awka Nigeria

This paper presents the tribological properties and bioactivity of nanostructured hydroxyapatite (HA) from biowaste sources and coated onto Ti-6Al-4V substrates using a novel pack cementation method. The process introduced HA pillars/nanorods on the surfaces of Ti-6Al-4V to enhance their osseointegration for dental implants. The mechanical and tribological properties were studied with nanoindentation, and pin-on-disk techniques, following the microstructural characterization of the coatings with atomic force microscopy, X-ray diffraction, Raman spectroscopy, scanning electron microscopy, and energy dispersive x-ray spectroscopy. The study also examines the surface bioactivity and elucidates the underlying friction and wear mechanisms of the HA-coated and annealed Ti-6Al-4V surface. The study results show a bone bonding capacity of the biowaste-derived HA-coated substrate with improved hardness and tribological properties. The implications of the study are discussed for the development of nano-structured HA-coated Ti-6Al-4V for dental implants with improved osseointegration for dental and biomedical applications. © The Author(s) 2025.

关键词： Bioactivity Dental implants Osseointegration Surface modification Titanium alloys Wear resistance

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Experimentally shock-induced melt veins in basalt: Improving the shock classification of eucrites

arXiv

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arXiv 2022年

作者： Ono, Haruka Kurosawa, Kosuke Niihara, Takafumi Mikouchi, Takashi Tomioka, Naotaka Isa, Junko Kagi, Hiroyuki Matsuzaki, Takuya Sakuma, Hiroshi Genda, Hidenori Sakaiya, Tatsuhiro Kondo, Tadashi Kayama, Masahiro Koike, Mizuho Sano, Yuji Murayama, Masafumi Satake, Wataru Matsui, Takafumi Planetary Exploration Research Center Chiba Institute of Technology 2-17-1 Tsudanuma Narashino Chiba275-0016 Japan Department of Applied Science Okayama University of Science 1-1 Ridaicho Kita-ku Okayama-shi700-0005 Japan The University Museum The University of Tokyo 7-3-1 Hongo Bunkyo-ku Tokyo113-0033 Japan 200 Monobe Otsu Kochi Nankoku783-8502 Japan Geochemical Research Center Graduate School of Science The University of Tokyo 7-3-1 Hongo Bunkyo-ku Tokyo113-0033 Japan Center for Advanced Marine Core Research Kochi University 200 Monobe Otsu Kochi Nankoku783-8502 Japan Research Center for Functional Materials National Institute for Materials Science 1-1 Namiki Ibaraki Tsukuba305-0044 Japan Earth–Life Science Institute Tokyo Institute of Technology 2-12-1 Ookayama Meguro-ku Tokyo152-8550 Japan Department of Earth and Space Science Graduate School of Science Osaka University 1-1 Machikaneyama Osaka Toyonaka560-0043 Japan Department of General Systems Studies Graduate School of Arts and Sciences The Univ. of Tokyo 3-8-1 Komaba Meguro-ku Tokyo153-8902 Japan Earth and Planetary Systems Science Program Graduate School of Advanced Science and Engineering Hiroshima University 1-3-1 Kagamiyama Higashi–Hiroshima Hiroshima739-8526 Japan Institute of Geo-Cosmology Chiba Institute of Technology 2-17-1 Tsudanuma Chiba Narashino275-0016 Japan

Basaltic rocks occur widely on the terrestrial planets and differentiated asteroids, including the asteroid 4 Vesta. We conducted a shock recovery experiment with decaying compressive pulses on a terrestrial basalt at Chiba Institute of Technology, Japan. The sample recorded a range of pressures, and shock physics modeling was conducted to add a pressure scale to the observed shock features. The shocked sample was examined by optical and electron microscopy, electron back-scattered diffractometry, and Raman spectroscopy. We found that localized melting occurs at a lower pressure (~10 GPa) than previously thought (>20 GPa). The shocked basalt near the epicenter represents "shock degree C" of a recently proposed classification scheme for basaltic eucrites and, as such, our results provide a pressure scale for the classification scheme. Finally, we estimated the total fraction of the basaltic eucrites classified as shock degree C to be ~15% by assuming the impact velocity distribution onto Vesta. © 2022, CC BY-NC-SA.

关键词： Basalt

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Revealing the Dominance of the Dissolution-Deposition Mechanism in Aqueous Zn−MnO2Batteries

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Angewandte Chemie 2023年第6期136卷

作者： Yadong Li Yuhao Li Qingshan Liu Yongshuai Liu Tiansheng Wang Mingjin Cui Prof. Yu Ding Prof. Hongsen Li Prof. Guihua Yu College of Physics Qingdao University Qingdao 266071 China Center of Energy Storage Materials & Technology College of Engineering and Applied Sciences Jiangsu Key Laboratory of Artificial Functional Materials National Laboratory of Solid State Microstructures and Collaborative Innovation Center of Advanced Microstructures Nanjing University Nanjing 210093 P. R. China Materials Science and Engineering Program and Walker Department of Mechanical Engineering The University of Texas at Austin Austin TX 78712 USA

Zn−MnO 2 batteries have attracted extensive attention for grid-scale energy storage applications, however, the energy storage chemistry of MnO 2 in mild acidic aqueous electrolytes remains elusive and controversial. Using α-MnO 2 as a case study, we developed a methodology by coupling conventional coin batteries with customized beaker batteries to pinpoint the operating mechanism of Zn−MnO 2 batteries. This approach visually simulates the operating state of batteries in different scenarios and allows for a comprehensive study of the operating mechanism of aqueous Zn−MnO 2 batteries under mild acidic conditions. It is validated that the electrochemical performance can be modulated by controlling the addition of Mn 2+ to the electrolyte. The method is utilized to systematically eliminate the possibility of Zn 2+ and/or H + intercalation/de-intercalation reactions, thereby confirming the dominance of the MnO 2 /Mn 2+ dissolution-deposition mechanism. By combining a series of phase and spectroscopic characterizations, the compositional, morphological and structural evolution of electrodes and electrolytes during battery cycling is probed, elucidating the intrinsic battery chemistry of MnO 2 in mild acid electrolytes. Such a methodology developed can be extended to other energy storage systems, providing a universal approach to accurately identify the reaction mechanism of aqueous aluminum-ion batteries as well.

关键词： Aqueous Batteries Dissolution-Deposition Mechanism Energy Storage Mechanism Zinc-Ion Batteries

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Implementing Reactivity in Molecular Dynamics Simulations with Harmonic Force Fields

arXiv

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arXiv 2021年

作者： Winetrout, Jordan J. Kanhaiya, Krishan Kemppainen, Joshua in‘t Veld, Pieter J. Sachdeva, Geeta Pandey, Ravindra Damirchi, Behzad van Duin, Adri Odegard, Gregory M. Heinz, Hendrik Department of Chemical and Biological Engineering University of Colorado at Boulder BoulderCO80309 United States Materials Science and Engineering Program University of Colorado at Boulder BoulderCO80309 United States Insitute of Physics Ruhr University Bochum Universitätstrasse 150 Bochum44801 Germany Department of Mechanical Engineering - Engineering Mechanics Michigan Technological University HoughtonMI49931 United States BASF SE Ludwigshafen67056 Germany Department of Physics Michigan Technological University HoughtonMI49931 United States Department of Mechanical Engineering Pennsylvania State University University ParkPA16802 United States

The simulation of chemical reactions and mechanical properties including failure from atoms to the micrometer scale remains a longstanding challenge in chemistry and materials science. Bottlenecks include computational feasibility, reliability, and cost. We introduce a method for reactive molecular dynamics simulations using a clean replacement of non-reactive classical harmonic bond potentials with reactive, energy-conserving Morse potentials, called the Reactive INTERFACE Force Field (IFF-R). IFF-R is compatible with force fields for organic and inorganic compounds such as IFF, CHARMM, PCFF, OPLS-AA, and AMBER. Bond dissociation is enabled by three interpretable Morse parameters per bond type and zero energy upon disconnect. Use cases for bond breaking in molecules, failure of polymers, carbon nanostructures, proteins, composite materials, and metals are shown. The simulation of bond forming reactions was included via template-based methods. IFF-R maintains the accuracy of the corresponding nonreactive force fields and is about 30 times faster than prior reactive simulation methods. © 2021, CC BY-NC-ND.

关键词： Molecular dynamics

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