检索结果-内蒙古大学图书馆

SSRN 2022年

作者： Tsai, Yih-Jeng Ho, Man-Hau Yen, Chia-Hung Wang, Jia-Yi Burnouf, Thierry Chen, Chia-Yen Wang, Yun Chiang, Yung-Hsiao Hoffer, Barry J. Chou, Szu-Yi Department of Otolaryngology Head and Neck Surgery Shin Kong Wu HoSu Memorial Hospital Taipei Taiwan School of Medicine Fu Jen Catholic University New Taipei City Taiwan Ph.D. Program in Medical Neuroscience College of Medical Science and Technology Taipei Medical University National Health Research Institute Taiwan Graduate Institute of Neural Regenerative Medicine College of Medical Science and Technology Taipei Medical University Taipei Taiwan Department of Biological Science and Technology National Pingtung University of Science and Technology Neipu Pingtung91201 Taiwan Graduate Institute of Medical Sciences College of Medicine Taipei Medical University Taipei11031 Taiwan Department of Neurosurgery Taipei Medical University Hospital Taipei11031 Taiwan Neuroscience Research Center Taipei Medical University Taipei11031 Taiwan International PhD Program in Biomedical Engineering College of Biomedical Engineering Taipei Medical University Taipei Taiwan Graduate Institute of Biomedical Materials and Tissue Engineering College of Biomedical Engineering Taipei Medical University Taipei Taiwan NeuroTMULille International Laboratory Taipei Medical University Taipei Taiwan International PhD Program in Cell Therapy and Regeneration Medicine College of Medicine Taipei Medical University Taipei Taiwan Brain and Consciousness Research Centre TMU Shuang Ho Hospital New Taipei City Taiwan Center for Neuropsychiatric Research National Health Research Institutes Zhunan Miaoli County Taiwan Department of Surgery School of Medicine College of Medicine Taipei Medical University 11031 Taiwan Department of Neurosurgery Case Western Reserve University School of Medicine ClevelandOH United States Scientist Emeritus National Institutes of Health United States International Master Program in Medical Neuroscience College of Medical Science and Technology Taipei Medical University Taipei Taiwan

Cytokines and chemokines play important roles in inflammation and repair following brain injury. M1 microglia are pro-inflammatory which produce cytokines and lead to neural injury;in contrast, M2 microglia are anti-inflammatory, release neurotrophic factors, and promote neural repair processes. Chemokine CCL5, increased after TBI, shows a neuroprotective function by reducing oxidative stress. CCL5 may contribute to the balance between oxidative stress and immune responses after brain injury. Herein, we investigated the role of CCL5 in microglial polarization after mild traumatic brain injury, focusing on the cerebral cortex.C57BL/6 and CCL5 knockout (CCL5-KO) mice were given a mild traumatic brain injury (TBI) using weight-drop. Neurological parameters such as motor and sensory functions were analyzed by mNSS score, accelerating rotarod, beam walking, and adhesive removal tests. Oxidative stress and neuron damage were measured by NADPH oxidase activity, hypoxyloprobe staining and FJC. Performance of motor and sensory functions in both WT and CCL5-KO mice were impaired after brain injury which recovered after 7 days-post-injury (dpi) in the WT group but only after 14 days in the CCL5-KO mouse group. RT-qPCR analysis revealed that pro-inflammation cytokines - IL-1β, TNF-α, and IL-6 were higher in CCL5-KO mice compared to WT mice at 4 and 14 dpi. In contrast, M2-like microglia markers - IL-10 and Agr-1 were increased in WT mouse cortical tissue at 4 dpi. Oxidative stress increased both M1 and M2- related cytokine expression in BV2 cells treated with H 2 O 2;CCL5 treatment increased M2- but suppressed M1- related cytokine gene activation. Intranasal delivery of CCL5 reduced neuronal oxidative stress, increased IL-10 expression and improved motor and sensory functions in CCL5-KO mice after brain *** summary, CCL5, which alters immune responses and protects neurons from TBI damage, has an important function in regulating M2-like microglial polarization during post-

关键词： Polarization

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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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Rational design of pyrene and thienyltriazine-based conjugated microporous polymers for high-performance energy storage and visible-light photocatalytic hydrogen evolution from water

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Giant 2024年 17卷

作者： Santosh U. Sharma Mohamed Hammad Elsayed Islam M.A. Mekhemer Tso Shiuan Meng Ho-Hsiu Chou Shiao-Wei Kuo Mohamed Gamal Mohamed Department of Chemistry National Sun Yat-Sen University Kaohsiung 80424 Taiwan International PhD Program for Science National Sun Yat-sen University Kaohsiung 80424 Taiwan Department of Chemistry Faculty of Science Al-Azhar University Nasr City 11884 Cairo Egypt Department of Chemical Engineering National Tsing Hua University Hsinchu 300044 Taiwan Chemistry Department Faculty of Science Assiut University Assiut 71515 Egypt Department of Materials and Optoelectronic Science College of Semiconductor and Advanced Technology Research Center for Functional Polymers and Supramolecular Materials National Sun Yat-Sen University Kaohsiung 804 Taiwan Department of Medicinal and Applied Chemistry Kaohsiung Medical University Kaohsiung 807 Taiwan

Conjugated microporous polymers (CMPs) have found extensive applications in various fields such as optoelectronics, CO 2 capture, and catalysis. However, their potential in electrochemical supercapacitors as energy storage and H 2 production systems remains relatively unexplored. This limited exploration can be attributed to certain challenges, including issues related to structural and electrochemical stability, as well as the relatively modest specific capacitance. Additionally, many of the CMPs discovered thus far have exhibited lower energy densities, further contributing to this underexplored aspect of their utility. In this study, we prepared two different CMPs [TPET-TTh and PyT-TTh CMPs] containing thienyltriazine units (TTh) for the redox mechanism and constructed electrodes for supercapacitor applications. The synthesized TPET-TTh and PyT-TTh CMPs displayed exceptionally high specific surface areas of 545 and 528 m² g⁻¹, respectively. Furthermore, their pore sizes were very similar, centered at approximately 0.39 and 0.36 nm, respectively. To evaluate their electrochemical properties, the TTh-CMPs were examined using cyclic voltammetry (CV) and galvanostatic charge/discharge (GCD). The resulting CV curves exhibited rectangular shapes, indicative of the characteristic behavior of electric double-layer capacitors, across a range of potential and scan rates. These TPET-TTh and PyT-TTh CMPs delivered nominal specific capacitances of 74 and 76 F g −1 at 0.5 A g −1 , respectively. In addition, they exhibited outstanding capacity retentions of 95.2 and 97.30 % even after 2000 cycles [analyzed at 10 A g −1 ]. The TTh-CMPs also exhibited excellent light-capture capabilities. The PyT-TTh CMP has faster charge separation and lower charge recombination rates than TPET-TTh CMP. This results in a higher hydrogen evolution rate from the water decomposition reaction. The H 2 production rate of PyT-TTh CMP could be as high as 18,533 μmol g −1 h −1 , which is approximately 4

关键词： Pyrene 2,4,6-tri(thiophen-2-yl)-1,3,5-triazine Conjugated microporous polymer Supercapacitors H 2 evolution

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Lattice Misorientation Evolution and Grain Refinement in Al-Si Alloys under High-Strain Shear Deformation

SSRN

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SSRN 2021年

作者： Gwalani, Bharat Fu, Wenkai Olszta, Mathew Silverstein, Joshua Yadav, Digvijay R. Manimunda, Praveena Guzman, Anthony Xie, Kelvin Rohatgi, Aashish Mathaudhu, Suveen Powell, Cynthia A. Sushko, Peter V. Li, Yulan Devaraj, Arun Physical and Computational Sciences Directorate Pacific Northwest National Laboratory RichlandWA99354 United States Energy and Environment Directorate Pacific Northwest National Laboratory RichlandWA99354 United States Applied Process Engineering Laboratory Pacific Northwest National Laboratory RichlandWA99354 United States Department of Materials Science and Engineering Texas A&M University College StationTX77843 United States Bruker Nano Surfaces Division 9625 West 76th Street Eden PrairieMN55344 United States Material Science and Engineering Program University of California Riverside RiversideCA United States

The starting alloy microstructure can be tailored to achieve varying degrees of grain refinement and enhance mechanical properties through severe plastic shear deformation during solid-phase processing. Crystal plasticity-based grain misorientation modeling, coupled with systematic pin-on-disk tribometry-based subsurface shear deformation experiments on as-cast Al-xSi alloys (x = 0, 1, 4 at %), was conducted. The post-deformation microstructural analysis, through a combined computational and experimental approach, conclusively shows that the initial volume fraction of the hard Si phase enhances the evolution of local lattice misorientation, leading to efficient grain refinement during severe plastic shear deformation. The shear-deformation–induced nanostructure resulted in more than double the nanoindentation hardness in the processed alloy. © 2021, The Authors. All rights reserved.

关键词： Aluminum alloys

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The Versatility of Layered Two-Dimensional Heterostructures for Energy Storage: Bridging Scientific Insights and Practical Applications

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Advanced materials (Deerfield Beach, Fla.) 2025年 e2501490页

作者： Neetu Bansal Nitish Kumar Prakash Kumar Pathak Heejoon Ahn Jing Tang Yusuke Yamauchi Rahul R Salunkhe Materials Research Laboratory Department of Physics Indian Institute of Technology Jammu Jagti NH-44 PO Nagrota Jammu Jammu and Kashmir 181221 India. Department of Industrial and Materials Science Chalmers University of Technology Göteborg SE-412 96 Sweden. Human-Tech Convergence Program Department of Organic and Nano Engineering Hanyang University 222 Wangshimni-ro Seongdong-gu Seoul 04763 Republic of Korea. Shanghai Key Laboratory of Green Chemistry and Chemical Processes School of Chemistry and Molecular Engineering East China Normal University Shanghai 200062 China. Department of Materials Process Engineering Graduate School of Engineering Nagoya University Nagoya 464-8603 Japan. Australian Institute for Bioengineering and Nanotechnology (AIBN) The University of Queensland Brisbane QLD 4072 Australia. Department of Convergent Biotechnology & Advanced Materials Science Kyung Hee University 1732 Deogyeong-daero Giheung-gu Yongin-si Gyeonggi-do 17104 South Korea.

Nanoscale manipulation of electronic and ionic charge interactions within electrode materials is the cornerstone for advancing electrochemical energy storage. Compared to bulk materials, 2D confined anodes provide lamellar channels to mobile ions for electrochemical interactions. However, individual 2D layers are often inefficient in delivering desired properties for stable and rapid kinetics in battery operations. To address this, 2D-2D heterostructures (2D HRs) that integrate the properties of two or more layers via van der Waals or covalent bonds can give optimized interfacial features. These structures modulate electronic properties, such as band positions, activation energies, diffusion barriers, and binding energies for intercalating ions, thereby regulating the electrochemical characteristics of batteries to meet practical challenges. In this context, this review includes the latest experimental and theoretical investigations to explore the multifunctional roles of 2D HRs in monovalent ion (Li, Na, and K) batteries (MIBs). First, it elucidates the fundamentals concerning the impacts of HRs in charge storage mechanisms and outlines pathways for synthesizing their novel designs. Then, it summarizes the different configurations of 2D HRs utilized in designing MIBs. Finally, it underscores the current challenges and future perspectives for implementing 2D HRs as advanced anode materials in batteries.

关键词： 2D materials anodes energy storage layered heterostructures monovalent rechargeable batteries

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Spray-drying synthesis of Bi 2 O 3 /BiVO 4 composites with thin carbon coating for high performance photocatalytic degradation of organic pollutant

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Journal of the Taiwan Institute of Chemical Engineers 2025年

作者： Kuen-Chan Lee Shih-Chieh Hsu Jen-Hsien Huang Tzu-Hsien Hsieh Wei Kong Pang Hsiang-Ting Lan Er-Chieh Cho Huei Chu Weng Ting-Yu Liu Department of Science Education National Taipei University of Education No. 134 Sec. 2 Heping E. Road Da-an District Taipei City 106 Taiwan PhD Program in Medical Neuroscience College of Medical Science and Technology Taipei Medical University 250 Wuxing Street Taipei City 110 Taiwan Department of Chemical and Materials Engineering Tamkang University No. 151 Yingzhuan Road Tamsui District New Taipei City 25137 Taiwan Department of Green Material Technology Green Technology Research Institute CPC Corporation No.2 Zuonan Rd. Nanzi District Kaohsiung City 81126 Taiwan Faculty of Engineering Institute for Superconducting & Electronic Materials University of Wollongong Wollongong NSW Australia Department of Materials Engineering Ming Chi University of Technology New Taipei City 243303 Taiwan Department of Clinical Pharmacy School of Pharmacy College of Pharmacy Taipei Medical University 250 Wuxing Street Taipei City 110 Taiwan Department of Mechanical Engineering Chung Yuan Christian University No. 200 Chungpei Road Chungli District Taoyuan City 32023 Taiwan Department of Chemical Engineering and Materials Science Yuan Ze University Taoyuan City 32003 Taiwan College of Engineering & Center for Sustainability and Energy Technologies Chang Gung University Taoyuan 33302 Taiwan

Background To achieve efficient solar-to-chemical energy conversion in photocatalysis, it is crucial to develop visible-light-driven catalysts with excellent charge transport properties and superior activity. Methods Here, p-n heterostructured Bi 2 O 3 /BiVO 4 (BO/BVO) composites were synthesized via a spray-drying method, incorporating synergistic effects of oxygen vacancies and asphaltene-derived carbon coating. Significant findings The built-in electric field at the p −type BO and n-type BVO interface, combined with the electron sink effect of the coated graphitic carbon layer, enhances charge transfer while suppressing charge recombination. As a result, the carbon coated BO/BVO (C-BO/BVO) heterojunction reveals markedly improved efficiency for photodegradation of methylene blue (MB) in comparison with pure BO and BVO. Under visible light irradiation, the C-BO/BVO composite achieves an MB decomposition efficiency of 92.1 %, which is approximately 1.78, 2.23, and 2.98 times higher than that of BO/BVO, pure BVO, and pure BO, respectively. As a result, the C-BO/BVO composites exhibit superior degradation performance for MB and tetracycline (TC), achieving high rate constants of 6.51 × 10 −2 min −1 and 7.55 × 10 −3 min −1 , respectively. The C-BO/BVO photocatalysts also exhibit exceptional antibacterial activity against Escherichia coli ( E. coli ). Additionally, their biocompatibility has been assessed using an in vivo zebrafish embryo model, highlighting their potential for future biomedical applications.

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Scalable technologies in the manufacture and deployment of cell-free cardiac therapies

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Trends in biotechnology 2025年

作者： David J Lundy Thierry Burnouf James J Lai John H Hill Patrick C H Hsieh International PhD Program in Biomedical Engineering Taipei Medical University Taipei Taiwan Graduate Institute of Biomedical Materials and Tissue Engineering Taipei Medical University Taipei Taiwan Center for Cell Therapy Taipei Medical University Hospital Taipei Taiwan. Electronic address: dlundy@tmu.edu.tw. Graduate Institute of Biomedical Materials and Tissue Engineering Taipei Medical University Taipei Taiwan. Department of Bioengineering University of Washington Seattle WA USA National Taiwan University of Science and Technology Taipei Taiwan. Department of Medicinal Chemistry University of Washington Seattle WA USA BioProcess Technology Group BDO Seattle WA USA Seattle Biophysics Consulting LLC Seattle WA USA. Institute of Biomedical Sciences Academia Sinica Taipei Taiwan.

Despite demonstrated therapeutic potential, cell-based cardiac therapies face substantial manufacturing, practical, and biological limitations which constrain their clinical translation. We examine selected emerging acellular approaches that could overcome these limitations while maintaining therapeutic efficacy. Biomaterial engineering has enabled the creation of acellular scaffolds from natural and synthetic sources that provide mechanical support and deliver bioactive signals to the injured heart. As an alternative, platelet-derived extracellular vesicles (EVs) can carry complex bioactive cargoes which can act on multiple therapeutic pathways while leveraging existing blood-banking infrastructure. Lastly, synthetic fabricated nanocarriers can form controlled release systems for therapeutic factor delivery. We describe how these three simplified therapeutic approaches can address key requirements including achieving commercial scale manufacturability and biological efficacy to enable broader therapeutic deployment.

关键词： biomaterials extracellular vesicles hydrogel myocardial infarction nanocarriers

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Surgical mesh coatings for infection control and temperature sensing: An in-vitro investigation

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OpenNano 2021年 5卷

作者： Houshyar, Shadi Mirzadeh, Nedaossadat Pillai, Mamatha Muraleedharan Saha, Tanushree Khalid, Asma Bhattacharyya, Amitava Dekiwadia, Chaitali Zizhou, Rumbidzai Cryle, Max J. Payne, Jennifer A.E. Bhargava, Suresh Fox, Kate Tran, Phong A. College of Science Engineering and Health School of Engineering RMIT University Melbourne 3001 Australia The Center for Advanced Materials and Industrial Chemistry College of Science Engineering and Health RMIT University GPO Box 2476V Melbourne 3001 VIC Australia Tissue Engineering Laboratory PSG Institute of Advanced Studies Coimbatore 641004 India Department of Textile Engineering Dhaka University of Engineering and Technology Gazipur-1707 Gazipur Bangladesh College of Science Engineering and Health School of Applied Sciences RMIT University Melbourne 3000 Australia Functional Innovative and Smart Textiles PSG Institute of Advanced Studies Coimbatore 641004 India RMIT Microscopy and Microanalysis Facility College of Science Engineering and Health RMIT University Melbourne 3000 Australia School of Fashion and Textiles RMIT University Brunswick Victoria 3056 Australia Department of Biochemistry and Molecular Biology Infection and Immunity Program The Monash Biomedicine Discovery Institute Monash University EMBL Clayton 3800 VIC Australia Centre for Biomedical Technologies 2 George Street Queensland University of Technology (QUT) Brisbane 4000 QLD Australia Interface Science and Materials Engineering Group School of Mechanical Medical and Process Engineering QUT 2 George Street Brisbane 4000 QLD Australia

Polypropylene (PP) remains the primary material for hernia meshes due to its biocompatibility, physical strength and ease of fabrication. However, PP meshes are still subject to complications such as mesh movement and bacterial infection that ultimately lead to mesh failure. This study describes a two-step functionalization of a PP mesh through dopamine-mediated chloro(triphenylphosphine)gold(I)/nanodiamond coatings. The gold compound provided an intrinsic surface with antimicrobial activity to the coatings, whilst the overall improvement in hydrophilicity and roughness allows for efficient adsorption of antibiotics with an aim for eradicating bacteria in the surrounding tissue. The presence of a gold compound on the surface of the mesh enhanced its contrast property, which may provide a surgical application to determine the ease of monitoring the PP mesh location after implantation inside the body to detect possible tears. Photostable negatively charged nitrogen-vacancy centres within the nanodiamonds provides an exciting possibility to optically assess locally elevated temperatures often associated with infection or excessive inflammation. The biocompatibility, antibiotic loading and associated antimicrobial properties of the coated mesh were investigated to show the potential of this new coating for future applications in hernia surgical procedures. © 2021

关键词： Chloro(triphenylphosphine)gold(I) Hernia mesh Nanodiamond Polypropylene Temperature sensing

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Front Cover: Emergence of Non-photoresponsive Catalytic Techniques for Environmental Remediation and Energy Generation (Chem. Asian J. 9/2023)

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Chemistry – An Asian Journal 2023年第9期18卷

作者： Manish Kumar Sharma Dr. Imran Khan Kuldeep Kaswan Dr. Snigdha Roy Barman Prof. Dr. Subhajit Saha Wu-Chiao Hsieh Prof. Dr. Yu-Lun Chueh Prof. Dr. Yu-Lin Wang Prof. Dr. Sangmin Lee Prof. Dr. Dukhyun Choi Prof. Dr. Zong-Hong Lin Department of Materials Science and Engineering National Tsing Hua University Hsinchu 30013 Taiwan Institute of NanoEngineering and Microsystems National Tsing Hua University Hsinchu 30013 Taiwan International Intercollegiate PhD Program National Tsing Hua University Hsinchu 30013 Taiwan Department of Renewable Energy Maulana Abul Kalam Azad University of Technology West Bengal 741249 India Department of Obstetrics and Gynecology Chang Gung Memorial Hospital and College of Medicine Chang Gung University Taoyuan 333 Taiwan Frontier Research Center on Fundamental and Applied Sciences of Matters National Tsing Hua University Hsinchu 30013 Taiwan School of Mechanical Engineering Chung-Ang University Seoul 06974 South Korea Department of Mechanical Engineering Sungkyunkwan University Suwon 16419 South Korea Department of Biomedical Engineering National Taiwan University Taipei 10617 Taiwan

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DeePMD-kit v2: A software package for Deep Potential models

arXiv

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arXiv 2023年

作者： Zeng, Jinzhe Zhang, Duo Lu, Denghui Mo, Pinghui Li, Zeyu Chen, Yixiao Rynik, Marián Huang, Li'ang Li, Ziyao Shi, Shaochen Wang, Yingze Ye, Haotian Tuo, Ping Yang, Jiabin Ding, Ye Li, Yifan Tisi, Davide Zeng, Qiyu Bao, Han Xia, Yu Huang, Jiameng Muraoka, Koki Wang, Yibo Chang, Junhan Yuan, Fengbo Bore, Sigbjørn Løland Cai, Chun Lin, Yinnian Wang, Bo Xu, Jiayan Zhu, Jia-Xin Luo, Chenxing Zhang, Yuzhi Goodall, Rhys E.A. Liang, Wenshuo Singh, Anurag Kumar Yao, Sikai Zhang, Jingchao Wentzcovitch, Renata Han, Jiequn Liu, Jie Jia, Weile York, Darrin M. Weinan, E. Car, Roberto Zhang, Linfeng Wang, Han Laboratory for Biomolecular Simulation Research Institute for Quantitative Biomedicine Department of Chemistry and Chemical Biology Rutgers University PiscatawayNJ08854 United States AI for Science Institute Beijing100080 China DP Technology Beijing100080 China Academy for Advanced Interdisciplinary Studies Peking University Beijing100871 China HEDPS CAPT College of Engineering Peking University Beijing100871 China College of Electrical and Information Engineering Hunan University Changsha China Yuanpei College Peking University Beijing100871 China Program in Applied and Computational Mathematics Princeton University PrincetonNJ08540 United States Department of Experimental Physics Comenius University Mlynská Dolina F2 Bratislava842 48 Slovakia Center for Quantum Information Institute for Interdisciplinary Information Sciences Tsinghua University Beijing100084 China Center for Data Science Peking University Beijing100871 China ByteDance Research Zhonghang Plaza No. 43 North 3rd Ring West Road Haidian District Beijing China College of Chemistry and Molecular Engineering Peking University Beijing100871 China Baidu Inc. Beijing China Key Laboratory of Structural Biology of Zhejiang Province School of Life Sciences Westlake University Zhejiang Hangzhou China Westlake AI Therapeutics Lab Westlake Laboratory of Life Sciences and Biomedicine Zhejiang Hangzhou China Department of Chemistry Princeton University PrincetonNJ08544 United States SISSA Scuola Internazionale Superiore di Studi Avanzati Trieste34136 Italy Laboratory of Computational Science and Modeling Institute of Materials École Polytechnique Fédérale de Lausanne Lausanne1015 Switzerland Department of Physics National University of Defense Technology Hunan Changsha410073 China State Key Lab of Processors Institute of Computing Technology Chinese Academy of Sciences Beijing China University of Chinese Academy of Sciences Beijing China School of Electronics Engineerin

DeePMD-kit is a powerful open-source software package that facilitates molecular dynamics simulations using machine learning potentials (MLP) known as Deep Potential (DP) models. This package, which was released in 2017, has been widely used in the fields of physics, chemistry, biology, and material science for studying atomistic systems. The current version of DeePMD-kit offers numerous advanced features such as DeepPot-SE, attention-based and hybrid descriptors, the ability to fit tensile properties, type embedding, model deviation, Deep Potential - Range Correction (DPRc), Deep Potential Long Range (DPLR), GPU support for customized operators, model compression, non-von Neumann molecular dynamics (NVNMD), and improved usability, including documentation, compiled binary packages, graphical user interfaces (GUI), and application programming interfaces (API). This article presents an overview of the current major version of the DeePMD-kit package, highlighting its features and technical details. Additionally, the article benchmarks the accuracy and efficiency of different models and discusses ongoing developments. © 2023, CC BY-NC-ND.

关键词： Molecular dynamics

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