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arXiv 2021年

作者： Kotiuga, Michele Halilov, Samed Kozinsky, Boris Fornari, Marco Marzari, Nicola Pizzi, Giovanni École Polytechnique Fédérale de Lausanne LausanneCH-1015 Switzerland Designed Material Technologies LLC P.O. Box 14548 RichmondVA23221-9998 United States John A. Paulson School of Engineering and Applied Sciences Harvard University 29 Oxford Street CambridgeMA02138 United States Robert Bosch LLC Research and Technology Center CambridgeMA02139 United States Department of Physics Science of Advanced Materials Program Central Michigan University Mt. PleasantMI48859 United States

We highlight with first-principles molecular dynamics the persistence of intrinsic h111i Ti off-centerings for BaTiO3 in its cubic paraelectric phase. Intriguingly, these are inconsistent with the Pm¯3m space group often used to atomistically model this phase using density functional theory or similar methods. Therefore we deploy a systematic symmetry analysis to construct representative structural models in the form of supercells that satisfy a desired point symmetry but are built from the combination of lower-symmetry primitive cells. We define as structural prototypes the smallest of these that are both energetically and dynamically stable. Remarkably, two 40-atom prototypes can be identified for paraelectric BaTiO3;these are also common to many other ABO3 perovskites. These prototypes can offer structural models of paraelectric phases that can be used for the computational engineering of functional materials. Last, we show that the emergence of B-cation off-centerings and the primitive-cell phonon instabilities is controlled by the equilibrium volume, in turn dictated by the filler A cation. © 2021, CC BY.

关键词： Positive ions

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Correction: Anti-schistosomal activity and ADMET properties of 1,2,5-oxadiazinane-containing compound synthesized by visible-light photoredox catalysis

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RSC medicinal chemistry 2024年第12期15卷 2024 Oct 24页

作者： Kennosuke Itoh Hiroki Nakahara Atsushi Takashino Aya Hara Akiho Katsuno Yuriko Abe Takaaki Mizuguchi Fumika Karaki Shigeto Hirayama Kenichiro Nagai Reiko Seki Noriko Sato Kazuki Okuyama Masashi Hashimoto Ken Tokunaga Hitoshi Ishida Fusako Mikami Kofi Dadzie Kwofie Hayato Kawada Bangzhong Lin Kazuto Nunomura Toshio Kanai Takeshi Hatta Naotoshi Tsuji Junichi Haruta Hideaki Fujii Laboratory of Medicinal Chemistry School of Pharmacy Kitasato University 5-9-1 Shirokane Minato-ku Tokyo 108-8641 Japan itok@pharm.kitasato-u.ac.jp. Medicinal Research Laboratories School of Pharmacy Kitasato University 5-9-1 Shirokane Minato-ku Tokyo 108-8641 Japan. Department of Material Science Graduate School of Science Josai University 1-1 Keyakidai Sakado Saitama 350-0295 Japan. Division of Liberal Arts Center for Promotion of Higher Education Kogakuin University 2665-1 Nakano-machi Hachioji Tokyo 192-0015 Japan. Graduate School of Science and Engineering Department of Chemistry Materials and Bioengineering Kansai University 3-3-35 Yamate-cho Suita Osaka 564-8680 Japan. Department of Parasitology and Tropical Medicine Kitasato University School of Medicine 1-15-1 Kitazato Minami-ku Sagamihara Kanagawa 252-0374 Japan. Drug Innovation Center Lead Exploration Unit Graduate School of Pharmaceutical Sciences Osaka University 1-6 Yamadagaoka Suita Osaka 565-0871 Japan.

[This corrects the article DOI: 10.1039/D4MD00599F.].

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Manufacturing and Characterization of Zn-WC as Potential Biodegradable material

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Procedia manufacturing 2019年 34卷 247-251页

作者： Zeyi Guan Shuaihang Pan Chase Linsley Xiaochun Li University of California Los Angeles 405 Westwood plaza Los Angeles Department of Mechanical and Aerospace Engineering School of Engineering 90095 USA. University of California Los Angeles 405 Westwood plaza Los Angeles Department of Bioengineering School of Engineering 90095 USA. University of California Los Angeles 405 Westwood plaza Los Angeles Department of Material Science and Engineering School of Engineering 90095 USA.

This work presents the manufacturing and characterization of zinc-tungsten carbide (Zn-WC) nanocomposite as a potential biodegradable material. A highly homogeneous WC nanoparticle dispersion in a Zn matrix was achieved by molten salt assisted stir casting followed with hot rolling. The Vickers microhardness and ultimate tensile strength of zinc were enhanced more than 50% and 87%, respectively, with the incorporation of up to 4.4 vol. % WC nanoparticles. Additionally, Zn-WC nanocomposite retained high ductility (> 65%). However, the electrical and thermal conductivities were reduced by 12% and 21%, respectively. The significant enhancement in mechanical strength makes nanoparticle-reinforced zinc a promising candidate material for biodegradable metallic implants for a wide range of clinical applications, including orthopaedic and cardiovascular implants as well as bioresorbable electronics.

关键词： Metal matrix nanocomposite biodegradable metal bioresorbable stent stength and ductility zinc

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Reversibly Photoswitching Upconversion Nanoparticles for Super-Sensitive Photoacoustic Molecular Imaging

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Angewandte Chemie 2022年第19期134卷

作者： Dr. Cheng Liu Dr. Xianchuang Zheng Tingting Dai Dr. Huiliang Wang Dr. Xian Chen Dr. Bing Chen Dr. Tianying Sun Prof. Feng Wang Prof. Steven Chu Prof. Jianghong Rao Molecular Imaging Program at Stanford Departments of Radiology and Chemistry School of Medicine Stanford University Stanford CA 94305 USA Institute of Nanophotonics Jinan University Guangzhou 511443 China Department of Bioengineering Stanford University Stanford CA 94305 USA Department of Materials Science and Engineering City University of Hong Kong Hong Kong SAR China College of Materials Science and Engineering Shenzhen University Shenzhen 51860 China Departments of Physics and Molecular and Cellular Physiology Stanford University Stanford CA 94305 USA

Photoacoustic (PA) imaging uses light excitation to generate the acoustic signal for detection and improves tissue penetration depth and spatial resolution in the clinically relevant depth of living subjects. However, strong background signals from blood and pigments have significantly compromised the sensitivity of PA imaging with exogenous contrast agents. Here we report a nanoparticle-based probe design that uses light to reversibly modulate the PA emission to enable photoacoustic photoswitching imaging (PAPSI) in living mice. Such a nanoprobe is built with upconverting nanocrystals and photoswitchable small molecules and can be switched on by NIR light through upconversion to UV energy. Reversibly photoswitching of the nanoprobe reliably removed strong tissue background, increased the contrast-to-noise ratio, and thus improved imaging sensitivity. We have shown that PAPSI can image 0.05 nM of the nanoprobe in hemoglobin solutions and 10 4 labeled cancer cells after implantation in living mice using a commercial PA imager.

关键词： Imaging Agents Near-infrared Photoacoustic Imaging Reversible Photoswitching Upconversion Nanoparticles

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Correction to: Marine-derived bioceramics for orthopedic, reconstructive and dental surgery applications

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Journal of the Australian Ceramic Society 2022年第1期59卷 267-267页

作者： Oktar, Faik Nuzhet Unal, Semra Gunduz, Oguzhan Nissan, Besim Ben Macha, Innocent J. Akyol, Sibel Duta, Liviu Ekren, Nazmi Altan, Eray Yetmez, Mehmet Center for Nanotechnology & Biomaterials Applications and Research (NBUAM) Marmara University Istanbul Turkey Bioengineering Department Faculty of Engineering Marmara University Istanbul Turkey Faculty of Science School of Life Sciences University of Technology Sydney Broadway Australia Department of Mechanical and Industrial Engineering University of Dar Es Salaam Dar Es Salaam Tanzania Cerrahpaşa Medical School Istanbul University-Cerrahpaşa Istanbul Turkey Department of Lasers National Institute for Laser Plasma and Radiation Physics Măgurele Romania Electrical Engineering Faculty of Technology Marmara University Istanbul Turkey Metallurgy and Material Engineering Faculty of Technology Marmara University Istanbul Turkey Mechanical Engineering Faculty of Engineering Zonguldak Bulent Ecevit University Zonguldak Turkey

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Transdermal nanolipoplex simultaneously inhibits subcutaneous melanoma growth and suppresses systemically metastatic melanoma by activating host immunity

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Nanomedicine: Nanotechnology, Biology, and Medicine 2023年 47卷 102628-102628页

作者： Chen, Chia-Hung Weng, Tzu-Han Chuang, Cheng-Hsun Huang, Kai-Yao Huang, Sih-Cheng Chen, Pin-Rong Huang, Hsiao-Hsuan Huang, Ling-Ya Shen, Pei-Chun Chuang, Po-Ya Huang, Hsiao-Yen Wu, Yi-Syuan Chang, Hao-Chiun Weng, Shun-Long Liao, Kuang-Wen Department of Medical Research Hsinchu MacKay Memorial Hospital Hsinchu City30071 Taiwan Dependent of Medical Education MacKay Memorial Hospital Taipei10449 Taiwan Institute of Molecular Medicine and Bioengineering National Yang Ming Chiao Tung University Hsinchu City30068 Taiwan Department of Biological Science and Technology National Yang Ming Chiao Tung University Hsinchu City30068 Taiwan Industrial Development Graduate Program of College of Biological Science and Technology National Yang Ming Chiao Tung University Hsinchu City30068 Taiwan Institute of Bioinformatics and Systems Biology National Yang Ming Chiao Tung University Hsinchu City30068 Taiwan Department of Medicine MacKay Medical College New Taipei City25245 Taiwan Department of Obstetrics and Gynecology Hsinchu MacKay Memorial Hospital Hsinchu City30071 Taiwan MacKay Junior College of Medicine Nursing and Management Taipei City11260 Taiwan Drug Development and Value Creation Research Center College of Dental Medicine Kaohsiung Medical University School of Dentistry Graduate Institute of Medicine College of Medicine Center for Cancer Research Kaohsiung Medical University Kaohsiung City80708 Taiwan Center for Intelligent Drug Systems and Smart Bio-devices National Yang Ming Chiao Tung University Hsinchu City30068 Taiwan Department of Biotechnology and Bioindustry Sciences National Cheng Kung University Tainan City70101 Taiwan Ph.D. Degree Program of Biomedical Science and Engineering National Yang Ming Chiao Tung University Hsinchu City30068 Taiwan

Benefit for clinical melanoma treatments, the transdermal neoadjuvant therapy could reduce surgery region and increase immunotherapy efficacy. Using lipoplex (Lipo-PEG-PEI-complex, LPPC) encapsulated doxorubicin (DOX) and carrying CpG oligodeoxynucleotide;the transdermally administered nano-liposomal drug complex (LPPC-DOX-CpG) would have high cytotoxicity and immunostimulatory activity to suppress systemic metastasis of melanoma. LPPC-DOX-CpG dramatically suppressed subcutaneous melanoma growth by inducing tumor cell apoptosis and recruiting immune cells into the tumor area. Animal studies further showed that the colonization and growth of spontaneously metastatic melanoma cells in the liver and lung were suppressed by transdermal LPPC-DOX-CpG. Furthermore, NGS analysis revealed IFN-γ and NF-κB pathways were triggered to recruit and activate the antigen-presenting-cells and effecter cells, which could activate the anti-tumor responses as the major mechanism responsible for the therapeutic effect of LPPC-DOX-CpG. Finally, we have successfully proved transdermal LPPC-DOX-CpG as a promising penetrative carrier to activate systemic anti-tumor immunity against subcutaneous and metastatic tumor. © 2022

关键词： Tumors

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Toward Quantification and Visualization of Active Stress Waves for Myocardial Biomechanical Function Assessment

Toward Quantification and Visualization of Active Stress Wav...

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2019 Computing in Cardiology, CinC 2019

作者： Otani, Niels F. Linte, Cristian A. Dang, Dylan Beam, Christopher Mohammadi, Fariba Wentz, Brian Kamrul Hasan, S.M. Shontz, Suzanne M. Schwarz, Karl Q. Thomas, Sabu Rochester Institute of Technology School of Mathematical Sciences RochesterNY United States Mechanical Engineering University of Kansas LawrenceKS United States Bioengineering Graduate Program University of Kansas LawrenceKS United States Center for Imaging Science Rochester Institute of Technology RochesterNY United States Electrical Engineering and Computer Science University of Kansas LawrenceKS United States Division of Cardiology University of Rochester Medical Center RochesterNY United States RochesterNY14467 United States

ISBN: (纸本)9781728169361

Estimating and visualizing myocardial active stress wave patterns is crucial to understanding the mechanical activity of the heart and provides a potential non-invasive method to assess myocardial function. These patterns can be reconstructed by analyzing 2D and/or 3D tissue displacement data acquired using medical imaging. Here we describe an application that utilizes a 3D finite element formulation to reconstruct active stress from displacement data. As a proof of concept, a simple cubic mesh was used to represent a myocardial tissue "sample" consisting of a 10 x 10 x 10 lattice of nodes featuring different fiber directions that rotate with depth, mimicking cardiac transverse isotropy. In the forward model, tissue deformation was generated using a test wave with active stresses that mimic the myocardial contractile forces. The generated deformation field was used as input to an inverse model designed to reconstruct the original active stress distribution. We numerically simulated malfunctioning tissue regions (experiencing limited contractility and hence active stress) within the healthy tissue. We also assessed model sensitivity by adding noise to the deformation field generated using the forward model. The difference image between the original and reconstructed active stress distribution suggests that the model accurately estimates active stress from tissue deformation data with a high signal-to-noise ratio. © 2019 Creative Commons.

关键词： Medical imaging

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Mapping the Non-Monotonic Ageing of Metallic Glasses in the Metastability-Temperature Space

SSRN

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SSRN 2019年

作者： Liu, Chaoyi Yan, Xin Sharma, Pradeep Fan, Yue Department of Mechanical Engineering University of Michigan Ann Arbor United States School of Mechanical Engineering and Automation Beihang University Beijing China Department of Mechanical Engineering University of Houston Department of Physics University of Houston Material Science and Engineering Program University of Houston

Ageing behaviors of metallic glasses are investigated by atomistic modeling in a broad range of processing histories and thermal conditions. By employing an enhanced data-mining analysis, a non-monotonic ageing phenomenon is resolved with high precision. It is observed that there exists a non-linear correlation between the system's metastability and the critical temperature where maximum ageing rate occurs. In further conjunction with the recently developed energy landscape theory to circumvent the time-scale limitations of molecular dynamics, the ageing rate contours over ten orders of magnitude are mapped out in the metastability-temperature space. Such map enables a natural explanation to the experimentally observed shift of exothermic signal, which cannot be provided by existing models. Implications of the present study for understanding the mechanical properties of amorphous alloys are also discussed. © 2019, The Authors. All rights reserved.

关键词： Computation theory

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Influence of strain rate on fracture characteristics and diffusible hydrogen of high tensile steel under hydrogen charging

Zairyo to Kankyo/ Corrosion Engineering

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Zairyo to Kankyo/ Corrosion engineering 2019年第2期68卷 46-52页

作者： Kitahara, Gaku Tsuji, Aya Asada, Takashi Suzuki, Tomohiro Horikawa, Keitaro Kobayashi, Hidetoshi Toyota Central R and D Labs. Inc. Material and Processing Dept. Ⅰ Japan Osaka University Graduate School of Engineering Science Department of Mechanical Science Bioengineering Division of Nonlinear Mechanics Japan 41-1 Yokomichi Nagakute4801192 Japan

Hydrogen embrittlement susceptibility is known to vary with decreasing strain rate. In this study, influence of strain rate on ductility, fracture characteristics and diffusible hydrogen in high tensile steel sheet under hydrogen charging was investigated using the tensile test by changing strain rate, fractography and thermal desorption spectroscopy（TDS）. The ductility was lowered as strain rate decreased. Conversely, hydrogen embrittlement was not observed for the high strain rate with the magnitude in the order of 10−3/s. The specimen with lowered ductility presented quasi-cleavage fracture and intergranular fracture. In this specimen, the faster the strain rate was, the wider and shallower the brittle fracture was distributed surrounding the test piece. On the other hand, the brittle fracture spreading to the inside was locally observed as the strain rate became slower. TDS revealed that the variation of ductility with change in strain rate depends on the hydrogen trapping sites and the amount of hydrogen trapped in dislocations and grain boundaries. © 2019 Japan Society of Corrosion engineering. All rights reserved.

关键词： Hydrogen embrittlement

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P-type molecular sieve antibacterial agent and hydrothermal control 10th

P-type molecular sieve antibacterial agent and hydrothermal ...

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10th China International Conference on High-Performance Ceramics, CICC 2017

作者： Gao, Sha Sha Wang, Xiu Li Pei, Yin Chang Meng, Xiang Jian Chen, Nan Chun School of Material Science and Engineering Key Laboratory of New Processing Technology for Nonferrous Metals and Materials Ministry of Education Guilin University of Technology Guilin541004 China School of Chemistry and Bioengineering Guilin University of Technology Guilin541004 China

ISBN: (纸本)9783035711769

P-type molecular sieve antibacterial agent, which was grafted with potassium diformate using chitosan as an intermediate, was synthesized from hydrothermal process. The effects of hydrothermal process conditions (pH, reaction time, reaction temperature and mass ration of P-type molecular sieve: chitosan: potassium diformate) were investigated in detail. XRD, FT-IR spectroscopy and SEM were applied to characterize the P-type molecular sieve antibacterial agent. The antibacterial performance of P-type molecular sieve antibacterial agent was evaluated with the OD value and growth curve of Staphylococcus aureus. Atomic absorption spectrophotometer was applied to measure the K+ concentration. Under the optimum synthesis condition of P-type molecular sieve antibacterial agent (reaction temperature = 50°C, reaction time = 3 h, and the mass ratio = 3:1:2), the inhibitory rate of P-type molecular sieve antibacterial agent was as high as 89%. © 2018 Trans Tech Publications, Switzerland.

关键词： Molecular sieves

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