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arXiv 2021年

作者： Zhang, Linfeng Wang, Han Muniz, Maria Carolina Panagiotopoulos, Athanassios Z. Car, Roberto Weinan, E. DP Technology Beijing China Laboratory of Computational Physics Institute of Applied Physics and Computational Mathematics Fenghao East Road 2 Beijing100094 China HEDPS CAPT College of Engineering Peking University Beijing100871 China Department of Chemical and Biological Engineering Princeton University PrincetonNJ08544 United States Department of Chemistry Department of Physics Program in Applied and Computational Mathematics Princeton Institute for the Science and Technology of Materials Princeton University PrincetonNJ08544 United States School of Mathematical Sciences Peking University Beijing100871 China AI for Science Institute Beijing China Department of Mathematics and Program in Applied and Computational Mathematics Princeton University PrincetonNJ08544 United States

Machine learning models for the potential energy of multi-atomic systems, such as the deep potential (DP) model, make possible molecular simulations with the accuracy of quantum mechanical density functional theory, at a cost only moderately higher than that of empirical force fields. However, the majority of these models lack explicit long-range interactions and fail to describe properties that derive from the Coulombic tail of the forces. To overcome this limitation we extend the DP model by approximating the long-range electrostatic interaction between ions (nuclei+core electrons) and valence electrons with that of distributions of spherical Gaussian charges located at ionic and electronic sites. The latter are rigorously defined in terms of the centers of the maximally localized Wannier distributions, whose dependence on the local atomic environment is modeled accurately by a deep neural network. In the deep potential long-range (DPLR) model, the electrostatic energy of the Gaussian charge system is added to short-range interactions that are represented as in the standard DP model. The resulting potential energy surface is smooth and possesses analytical forces and virial. Missing effects in the standard DP scheme are recovered, improving on accuracy and predictive power. By including long-range electrostatics, DPLR correctly extrapolates to large systems the potential energy surface learned from quantum mechanical calculations on smaller systems. We illustrate the approach with three examples, the potential energy profile of the water dimer, the free energy of interaction of a water molecule with a liquid water slab, and the phonon dispersion curves of the NaCl crystal. © 2021, CC BY.

关键词： Electrostatics

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Exploring the Need for Sustained GLP-1 Agonist Therapy: a Perspective on Weight Regain After Bariatric Surgery

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Obesity surgery 2024年第6期34卷 2259-2260页

作者： Po-Chih Chang Ya-Wei Huang Chih-Kun Huang Ting-Wei Chang School of Medicine College of Medicine National Sun Yat-Sen University Kaohsiung Taiwan. Division of Thoracic Surgery Department of Surgery Kaohsiung Medical University Hospital Kaohsiung Medical University Kaohsiung City Taiwan. Weight Management Center Kaohsiung Medical University Hospital Kaohsiung Medical University Kaohsiung City Taiwan. Department of Sports Medicine College of Medicine Kaohsiung Medical University Kaohsiung City Taiwan. College of Medicine Ph.D. Program in Biomedical Engineering Kaohsiung Medical University Kaohsiung City Taiwan. Department of Nursing Kaohsiung Medical University Hospital Kaohsiung Medical University Kaohsiung City Taiwan. Body Science and Metabolic Disorders International Medical Center China Medical University Hospital Taichung City Taiwan. Division of Thoracic Surgery Department of Surgery Kaohsiung Medical University Hospital Kaohsiung Medical University Kaohsiung City Taiwan. drchangtingwei@***. Weight Management Center Kaohsiung Medical University Hospital Kaohsiung Medical University Kaohsiung City Taiwan. drchangtingwei@***.

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Self-repairing high entropy oxides

arXiv

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arXiv 2021年

作者： Liu, Zongwen Huang, Pengru Sun, Lixian Liu, Yanping Qu, Jiangtao Cairney, Julie Zheng, Zhong Wang, Zhiming M. Khan, Naveed A. Lai, Zhiping Fu, Li Teng, Bing Zhou, Cuifeng Zhao, Hong Xu, Fen Xiong, Pan Zhu, Junwu Yuan, Peng Tsoutas, Kosta Akhavan, Behnam Bilek, Marcela M. Ringer, Simon P. Novoselov, Kostya S. School of Chemical and Biomolecular Engineering The University of Sydney NSW2006 Australia The University of Sydney Nano Institute The University of Sydney NSW2006 Australia Department of Materials Science and Engineering National University of Singapore 117575 Singapore Guangxi Key Laboratory of Information Materials Guangxi Collaborative Innovation Center of Structure and Property for New Energy and Materials School of Material Science & Engineering Guilin University of Electronic Technology Guilin541004 China School of Physics and Electronics Hunan Key Laboratory for Super-Microstructure and Ultrafast Process Central South University Hunan410083 China School of Aerospace Mechanical and Mechatronic Engineering The University of Sydney SydneyNSW2006 Australia The Australian Centre for Microscopy and Microanalysis The University of Sydney NSW2006 Australia Institute of Fundamental and Frontier Sciences University of Electronic Science and Technology of China Chengdu610054 China Advanced Membranes and Porous Materials Center Division of Physical Science and Engineering King Abdullah University of Science and Technology Thuwal23955 Saudi Arabia State Key Laboratory of Solidification Processing Northwestern Polytechnical University Xi'an710072 China College of Physics Qingdao University Qingdao266071 China Key Laboratory for Soft Chemistry and Functional Materials Ministry Education Nanjing University of Science and Technology Nanjing210094 China CAS Key Laboratory of Mineralogy and Metallogeny Guangdong Provincial Key laboratory of Mineral Physics and Materials Guangzhou Institute of Geochemistry Chinese Academy of Sciences Guangzhou510640 China School of Physics The University of Sydney NSW2006 Australia School of Biomedical Engineering The University of Sydney NSW2006 Australia

All biological organisms, from plants to living creatures, can heal minor wounds and damage. The realization of a similar self-healing capacity in inorganic materials has been a design target for many decades. This would represent a breakthrough in materials engineering, enabling many novel technological applications, since such materials would be able to resist damage caused by electromagnetic irradiation and/or mechanical impact. Here we demonstrate that a high-entropy oxide is intrinsically capable of undergoing an autonomous self-repairing process. Transmission electron microscopy revealed that the spinel structure of (AlCoCrCu0.5FeNi)3O4 can regrow and repair itself at the atomic level when damaged. Density functional theory calculations reveal that the extra enthalpy stored in the high entropy material during fabrication can be released to effectively heal macroscopic defects by regrowing into a partially ordered state. This extraordinary self-repairing phenomenon makes this new material highly desirable as a coating, enabling structures used in harsh environments to better withstand damage, such as cosmic irradiation in space, nuclear irradiation in nuclear power facilities, or tribological damage. Most importantly, our results set the general design principles for the synthesis of self-repairing materials. Copyright © 2021, The Authors. All rights reserved.

关键词： Entropy

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Effects of thermal aging and low dose neutron irradiation on the ferrite phase in a 308L weld 18th

Effects of thermal aging and low dose neutron irradiation on...

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18th International Conference on Environmental Degradation of materials in Nuclear Power Systems – Water Reactors 2019

作者： Li, Z. Chen, Y. Rao, A.S. Yang, Y. Department of Materials Science and Engineering Nuclear Engineering Program University of Florida GainesvilleFL32611 United States Nuclear Engineering Division Argonne National Laboratory LemontIL60439 United States US Nuclear Regulatory Commission 11545 Rockville Pike RockvilleMD20852 United States

ISBN: (纸本)9783319950211

The integrity of reactor internal components made of austenitic stainless steel welds with a duplex structure can potentially be affected by thermal aging and/or neutron irradiation induced embrittlement. There have not been sufficient studies on the long-term service performance of SS welds in light water reactors. In this study, thermal aging was performed at 400 °C for up to 2220 h on a 308L weld, and the irradiation was conducted in the Halden reactor at ~315 °C to 0.08 dpa (5.6 × 1019 n/cm2, E > 1 meV). The microstructural evolution of the ferrite phase was characterized using atom probe tomography (APT) and auxiliary transmission electron microscope studies. Spinodal decomposition and Ni-Mn-Si solute clusters were observed in both the thermally aged and neutron irradiated 308L welds. As compared with thermal aging, low dose neutron irradiation induced similar spinodal decomposition with slightly larger concentration wavelength and amplitude. The solute clusters in irradiated ferrite phase also show a larger mean size, a wider size distribution, but a lower number density as compared with those in thermally aged ferrite phase. In addition, the neutron irradiation significantly promotes segregation of trace elements, particularly phosphorus, at the Ni-Mn-Si solute clusters. © 2019, The Minerals, Metals & materials Society.

关键词： Neutron irradiation

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Efficient hepatic delivery and protein expression enabled by optimized mRNA and ionizable lipid nanoparticle

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Bioactive materials 2020年第4期5卷 1053-1061页

作者： Tongren Yang Chunhui Li Xiaoxia Wang Deyao Zhao Mengjie Zhang Huiqing Cao Zicai Liang Haihua Xiao Xing-Jie Liang Yuhua Weng Yuanyu Huang School of Life Science Advanced Research Institute of Multidisciplinary ScienceInstitute of Engineering MedicineKey Laboratory of Molecular Medicine and BiotherapyBeijing Institute of TechnologyBeijing100081China Institute of Molecular Medicine Peking UniversityBeijing100871China Suzhou Ribo Life Science Co.Ltd. Jiangsu215300China Beijing National Laboratory for Molecular Science State Key Laboratory of Polymer Physical and ChemistryInstitute of ChemistryChinese Academy of ScienceBeijing100190China Chinese Academy of Sciences(CAS)Key Laboratory for Biomedical Effects of Nanomaterials and Nanosafety CAS Center for Excellence in NanoscienceNational Center for Nanoscience and Technology of ChinaBeijing100190China School of Materials and the Environment Beijing Institute of TechnologyZhuhai519085China Department of Radiation Oncology The First Affiliated Hospital of Zhengzhou UniversityErqiZhengzhou450000China

mRNA is a novel class of therapeutic modality that holds great promise in vaccination,protein replacement therapy,cancer immunotherapy,immune cell engineering ***,optimization of mRNA molecules and efficient in vivo delivery are quite important but challenging for its broad *** we present an ionizable lipid nanoparticle(iLNP)based on iBL0713 lipid for in vitro and in vivo expression of desired proteins using codon-optimized *** encoding luciferase or erythropoietin(EPO)were prepared by in vitro transcription and formulated with proposed iLNP,to form iLP171/mRNA *** was revealed that both luciferase and EPO proteins were successfully expressed by human hepatocellular carcinoma cells and *** maximum amount of protein expression was found at 6 h *** expression efficiency of EPO with codon-optimized mRNA was significantly higher than that of unoptimized ***,no toxicity or immunogenicity was observed for these mRNA ***,our study provides a useful and promising platform for mRNA therapeutic development.

关键词： mRNA therapy Lipid nanoparticle mRNA delivery Erythropoietin Codon optimization

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Novel 3D printing technology for CT phantom coronary arteries with high geometrical accuracy for biomedical imaging applications

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Bioprinting 2020年 18卷

作者： Stepniak, Karolina Ursani, Ali Paul, Narinder Naguib, Hani Department of Mechanical & Industrial Engineering University of Toronto Toronto Canada Department of Materials Science & Engineering University of Toronto Toronto Canada Institute of Biomaterials and Biomedical Engineering University of Toronto Toronto Canada Department of Medical Imaging Toronto General Hospital Toronto Canada Department of Medical Imaging Western University London Canada

There is a growing interest in using Computed Tomography (CT) and Hounsfield Unit (HU) measurements in identifying and assessing non-calcified plaque;however, the complex geometry of the coronary arteries poses a challenge in achieving good image quality, which is crucial in providing patients with an accurate diagnosis. Minimizing artifacts associated with cardiac motion is also an important step in improving CT diagnostic accuracy of Coronary Artery Disease. Existing arterial phantoms are commonly straight, short tubular sections that are often rigid, and do not represent the geometry of the entire arterial network, with which image quality and Hounsfield Unit measurements vary and are dependent on. In this study, the process of manufacturing a plaque phantom with physiologically accurate geometry of the coronary arteries is demonstrated. A computer model is obtained by segmenting CTCA images, and several flexible commercially available materials are used to 3D print the model. The static and dynamic mechanical properties of the 3D printing materials are investigated under physiologically relevant loading and the CT numbers of contrast-enhanced tubular samples with 50%, 75%, and 90% concentric stenosis are characterized and compared with ranges for lipid-rich and fibrous plaque. The proposed plaque phantom design offers the possibility of investigating the effect of non-calcified plaque geometry and arterial motion on various parameters in CT optimization studies. © 2020

关键词： 3D printing Computed tomography Coronary arteries Mechanical properties Noncalcified plaque Phantoms

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Dexamethasone and Dexmedetomidine: A Synergistic Approach to Reduce Postoperative Nausea and Vomiting in Bariatric Surgery Patients

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Obesity surgery 2024年第6期34卷 2253-2254页

作者： Po-Chih Chang Ya-Wei Huang Chih-Kun Huang Ting-Wei Chang School of Medicine College of Medicine National Sun Yat-Sen University Kaohsiung City Taiwan. Division of Thoracic Surgery Department of Surgery Kaohsiung Medical University Hospital/Kaohsiung Medical University Kaohsiung City Taiwan. Weight Management Center Kaohsiung Medical University Hospital Kaohsiung Medical University Kaohsiung City Taiwan. Ph. D. Program in Biomedical Engineering College of Medicine Kaohsiung Medical University Kaohsiung City Taiwan. Department of Sports Medicine College of Medicine Kaohsiung Medical University Kaohsiung City Taiwan. Department of Nursing Kaohsiung Medical University Hospital Kaohsiung Medical University Kaohsiung City Taiwan. Body Science and Metabolic Disorders International Medical Center China Medical University Hospital Taichung City Taiwan. Division of Thoracic Surgery Department of Surgery Kaohsiung Medical University Hospital/Kaohsiung Medical University Kaohsiung City Taiwan. drchangtingwei@***. Weight Management Center Kaohsiung Medical University Hospital Kaohsiung Medical University Kaohsiung City Taiwan. drchangtingwei@***.

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A Quasi-Static Electrical Measurement Scheme for Probing Gas Reactions on Graphene Surface 32

A Quasi-Static Electrical Measurement Scheme for Probing Gas...

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32nd IEEE International Conference on Micro Electro Mechanical Systems, MEMS 2019

作者： Liu, Huiliang Chu, Yao Liu, Yumeng Hayasaka, Takeshi Lopez, Lorenzo P. Copa, Vernalyn C. Wang, Xiaohao You, Zheng Lin, Liwei UC Berkeley United States Berkeley Sensor and Actuator Center AND Mechanical Engineering Department UC Berkeley United States Materials Science and Engineering Program College of Science University of the Philippines DilimanPA United States National Institute of Physics University of the Philippines DilimanPA United States

ISBN: (纸本)9781728116105

This work marks the first use of a quasi-static electrical measurement method on graphene field effect transistors (FET) to characterize sub-ppm level of toxic gases in air at room temperature. Compared with the state-of-art technology, three distinctive advances have been achieved: (1) a quasi-static electrical measurement scheme on graphene FETs without sweeping a large range gate voltage to avoid the dipole flipping or charge trapping problem;(2) the real-time estimation of the charge neutral point (\mathrm{V}-{\mathrm{CNP}}) and carrier mobility (\mu) of graphene during the exposure to sub-ppm toxic gases in air;and (3) the demonstration of differentiable characteristics of NO2 and formaldehyde by the extractions of their intrinsic charge transfer and Coulomb scattering characteristics. As such, the proposed quasi-static monitoring method can be used to sense and differentiate sub-ppm level toxic gases on graphene FETs without using an array of devices with different surface functionalization materials. © 2019 IEEE.

关键词： Graphene

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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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Dynamic analysis and multi-objective optimization of an integrated solar energy system for Zero-Energy residential complexes

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Energy Conversion and Management 2025年 341卷

作者： Saleh Mobayen Ehsanolah Assareh Ali Dezhdar Siamak Hoseinzadeh Davide Astiaso Garcia Graduate School of Intelligent Data Science National Yunlin University of Science and Technology Douliu Yunlin 640301 Taiwan Built Environment and Engineering Program College of Sport Health and Engineering (CoSHE) Victoria University Melbourne Australia Strategic Research Institute (SRI) Asia Pacific University of Technology and Innovation (APU) Technology Park Malaysia Kuala Lumpur Malaysia Department of Renewable Energy Technology Materials and Energy Research Center Dezful Branch Islamic Azad University Dezful Iran Department of Planning Design Technology of Architecture Sapienza University of Rome Via Flaminia 72 00196 Rome Italy Department of Astronautical Electrical and Energy Engineering Sapienza University of Rome Via Eudossiana 18 Rome Italy

This study introduces and evaluates a novel, integrated solar energy system for achieving sustainable and zero-energy residential buildings. The proposed system integrates photovoltaic-thermal (PVT) solar panels, heat pumps, electrolyzers, fuel cells, reverse osmosis desalination units, and thermal storage tanks to simultaneously supply electricity, heating, cooling, and potable water. A primary challenge in solar energy systems—the intermittency of energy production—is addressed using energy storage solutions, including hydrogen-based electrolysis and fuel cell systems, which stabilize the supply across day-night cycles. The energy system is designed to meet the energy demands of a 160-unit residential complex in San Diego, each unit covering 110 m 2 . A dynamic simulation over an entire year is performed using TRNSYS software. System optimization is conducted via Response Surface Methodology (RSM), targeting three objective functions: total power capacity, life cycle cost (LCC), and thermal comfort represented by the predicted percentage dissatisfied (PPD) index. Optimization system is based on five key decision variables: solar PVT area, fuel cell capacity, electrolyzer capacity, heat pump capacity, and hydrogen tank size. Results demonstrate that, under optimized configurations, the system achieves an annual electricity output of 29,145.8 kWh/year, an LCC of $894,228, and a PPD index of 6.8 %, fully meeting the residential complex’s electricity demand of 200 MWh/year. The results validate the effectiveness of the hybrid system in enhancing efficiency, ensuring system reliability, and mitigating environmental impacts, thus offering a scalable solution for zero-energy building applications.

关键词： Building Energy Solar PVT Panels Fuel Cell Heat Pump Multi-Objective Optimization

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