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Multi-objective parametrization of interatomic potentials for large deformation pathways and fracture of two-dimensional materials

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npj Computational materials 2021年第1期7卷 1042-1052页

作者： Xu Zhang Hoang Nguyen Jeffrey T.Paci Subramanian K.R.S.Sankaranarayanan Jose L.Mendoza-Cortes Horacio D.Espinosa Theoretical and Applied Mechanics Program Northwestern UniversityEvanstonILUSA Department of Chemistry University of VictoriaVictoriaBCCanada Center for Nanoscale Materials Argonne National LaboratoryLemontILUSA Department of Chemical Engineering&Materials Science Michigan State UniversityEast LansingMIUSA Department of Mechanical Engineering Northwestern UniversityEvanstonILUSA

This investigation presents a generally applicable framework for parameterizing interatomic potentials to accurately capture large deformation *** incorporates a multi-objective genetic algorithm,training and screening property sets,and correlation and principal component *** framework enables iterative definition of properties in the training and screening sets,guided by correlation relationships between properties,aiming to achieve optimal parametrizations for properties of ***,the performance of increasingly complex potentials,Buckingham,Stillinger-Weber,Tersoff,and modified reactive empirical bond-order potentials are *** MoSe_(2)as a case study,we demonstrate good reproducibility of training/screening properties and superior *** MoSe_(2),the best performance is achieved using the Tersoff potential,which is ascribed to its apparent higher flexibility embedded in its functional *** results should facilitate the selection and parametrization of interatomic potentials for exploring mechanical and phononic properties of a large library of two-dimensional and bulk materials.

关键词： materials apparent enable

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Synergy effects of Asperosaponin Ⅵ and bioactive factor BMP-2 on osteogenesis and anti-osteoclastogenesis

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Bioactive materials 2022年第4期7卷 335-344页

作者： Fangping Chen Qing Liang Lijie Mao Yanrong Yin b Lixin Zhang Cuidi Li Changsheng Liu Key Laboratory for Ultrafine Materials of Ministry of Education School of Materials Science and EngineeringEast China University of Science and TechnologyShanghai200237PR China Engineering Research Center for Biomedical Materials of Ministry of Education East China University of Science and TechnologyShanghai200237PR China Department of Orthopaedics Shanghai Key Laboratory for Prevention and Treatment of Bone and Joint DiseasesShanghai Institute of Traumatology and OrthopaedicsRuijin HospitalShanghai Jiao Tong University School of MedicineShanghai200025PR China Frontiers Science Center for Materiobiology and Dynamic Chemistry East China University of Science and TechnologyShanghai200237PR China

Osteoporosis is a reduction in skeletal mass due to the decrease of osteogenic ability and the activation of the osteoclastic *** bone resorption and accelerating the new bone formation is a promising strategy to repair the bone defect of *** this study,we first systematically investigated the roles of Chinese medicine Asperosaponin Ⅵ(ASP Ⅵ)on osteogenic mineralization of BMSCs and osteoclastogenesis of BMMs,and then explored the synergistic effect of ASP Ⅵ and BS(BMP-2 immobilized in 2-N,6-O-sulfated chitosan)on bone *** result showed that ASP Ⅵ with the concentration lower than 10^(-4) M contributed to the expression of osteogenic gene and inhibited osteoclastic genes RANKL of ***,ASP Ⅵ significantly reduced the differentiation of mononuclear osteoclasts in the process of osteoclast formation induced by M-CSF and ***,by stimulating the SMADs,TGF-β1,VEGFA,and OPG/RANKL signaling pathways,ASBS(ASP Ⅵ and BS)substantially enhanced osteogenesis,greatly promoted angiogenesis,and suppressed *** findings provide a new perspective on osteoporosis care and prevention.

关键词： AsperosaponinⅥ rhBMP-2 Osteoporosis Osteogenesis Osteoclastogenesis

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Ion-speciﬁc effects in conﬁned nanochannels and neural

Aggregate

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Aggregate 2023年第2期4卷 123-136页

作者： Weichen Wei Xuejiao Wang Fujian-Taiwan Science and Technology Cooperation Base of Biomedical Materials and Tissue Engineering Engineering Research Center of Industrial BiocatalysisCollege of Chemistry and Materials ScienceFujian Normal UniversityFuzhouChina Department of Nanoengineering University of California San DiegoLa JollaCaliforniaUSA

Since the discovery of biological ion channels and their role in physiology,scientists have been trying to create artificial structures that mimic biological ion *** such as biological/solid-state nanopores and porous nanostructures can have fine-tuned ion behaviors in a confined space where ions are“aggregated”.Thus,one of the most exciting applications of nanochannels is artificial neurons and neural network based on the ion-specific effects and *** this review article,it is the first time that the ion aggregation behaviors inside the confined nanochannels are summarized,and their connection to neuroscience,especially the artificial neurons and neural network,is explored and envisioned.

关键词： aggregate confined space ion-specific effect

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Strategies to Reduce Long-Term Drug Resistance by Considering Effects of Differential Selective Treatments 3rd

Strategies to Reduce Long-Term Drug Resistance by Considerin...

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3rd International Symposium on Mathematical and Computational Oncology, ISMCO 2021

作者： Ghodsi Asnaashari, Tina Chang, Young Hwan Department of Biomedical Engineering and Computational Biology Program Oregon Health and Science University Portland United States

ISBN: (纸本)9783030912406

Despite great advances in modeling and cancer therapy using optimal control theory, tumor heterogeneity and drug resistance are major obstacles in cancer treatments. Since recent biological studies demonstrated the evidence of tumor heterogeneity and assessed potential biological and clinical implications, tumor heterogeneity should be taken into account in the optimal control problem to improve treatment strategies. Here, first we study the effects of two different treatment strategies (i.e., symmetric and asymmetric) in a minimal two-population model to examine the long-term effects of these treatment methods on the system. Second, by considering tumor adaptation to treatment as a factor of the cost function, the optimal treatment strategy is derived. Numerical examples show that optimal treatment decreases tumor burden for the long-term by decreasing rate of tumor adaptation over time. © 2021, Springer Nature Switzerland AG.

关键词： Tumors

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Elevated temperature-driven coordinative reconstruction of an unsaturated single-Ni-atom structure with low valency on a polymer-derived matrix for the electrolytic oxygen evolution reaction

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Nanoscale 2024年第15期16卷 7467-7479页

作者： Patil, Rahul Rajput, Anubha Matsagar, Babasaheb M. Chen, Norman C. R. Ujihara, Masaki Salunkhe, Rahul R. Yadav, Praveen Wu, Kevin C.-W. Chakraborty, Biswarup Dutta, Saikat Electrochemical Energy & Sensor Research Laboratory Amity Institute of Click Chemistry Research & Studies Amity University Noida India Department of Chemistry Indian Institute of Technology New Delhi India Department of Chemical Engineering National Taiwan University Taipei10617 Taiwan Molecular Science and Technology Program Taiwan International Graduate Program Academia Sinica Taiwan National Taiwan University Taiwan Graduate Institute of Applied Science and Technology National Taiwan University of Science and Technology Taipei Taiwan Materials Research Laboratory Department of Physics Indian Institute of Technology Jammu India Synchrotron X-ray Facility Raja Ramanna Centre for Advanced Technology Rajendra Nagar Madhya Pradesh 452013 Indore India

A high-temperature pyrolysis-controlled coordination reconstruction resulted in a single-Ni-atom structure with a Ni-Nx-C structural unit (x = N atom coordinated to Ni). Pyrolysis of Ni-phen@ZIF-8-RF at 700 °C resulted in NiNP-NC-700 with predominantly Ni nanoparticles. Upon elevating the pyrolysis temperature from 700 to 900 °C, a coordination reconstruction offers Ni-Nx atomic sites in NiSA-NC-900. A combined investigation with X-ray absorption spectroscopy, X-ray photoelectron spectroscopy, and soft X-ray L3-edge spectroscopy suggests the stabilization of low-valent Niδ+ (0 −2 was achieved. The cell potential recorded with Pt(−)/(+)NiSA-NC-900/NF was much lower than that obtained for other cells, i.e., Pt(−)/NF and NF(−)/(+)NF, which enhances the potentials of low-valent NiSAs for insightful understanding of the OER. At a constant applied potential of 1.61 V (vs. RHE) for 12 h, an small increase in current for initial 0.6 h followed by a constant current depicts the fair stability of catalyst for 12 h. Our results offer an insightful angle into the OER with a coordinatively reconstructed single-Ni-atom structure at lower valency ( © 2024 The Royal Society of Chemistry.

关键词： Reaction kinetics

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Green Synthesis of Hierarchical Ag Nanostructures for Sers Detection of Rhodamine Dye

SSRN

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SSRN 2024年

作者： Sayson, Luce Vida A. Taaca, Kathrina Lois M. Madera, Rozen Grace B. Vasquez, Magdaleno R. Regulacio, Michelle D. Materials Science and Engineering Program College of Science University of the Philippines Diliman Quezon City1101 Philippines Department of Mining Metallurgical and Materials Engineering College of Engineering University of the Philippines Diliman Quezon City1101 Philippines Institute of Chemistry College of Science University of the Philippines Diliman Quezon City1101 Philippines

This study presents a simple benchtop synthetic protocol for the fabrication of silver (Ag) nanostructures in aqueous media using environmentally friendly and inexpensive reagents under mild experimental conditions. Natural organic acids that are known to be present in plants were employed as reducing and morphology-directing reagents. SEM and TEM imaging revealed that the resultant nanostructures are three-dimensional hierarchical structures that were formed from self-assembly of smaller nanoparticles. They are generally spherical in shape and possess highly roughened surfaces due to the interstitial gaps between their nanoparticle subunits. Their hierarchical architecture allows for strong absorption of light in a broad range of wavelengths that extends to the near-infrared region. In addition, their surface morphology has an abundance of hot spot regions, which are capable of inducing strong SERS enhancement effects. The green-synthesized Ag nanostructures showed remarkable SERS activity when used as substrates for the detection of rhodamine 6G dye, a highly toxic water contaminant. Overall, this study does not only provide a greener approach to hierarchical Ag nanostructures, but also demonstrates theimmense potential of these nanostructures in the sensitive detection of organic dyepollutants. © 2024, The Authors. All rights reserved.

关键词： Substrates

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Diabetes Prediction Model for Better Clarification by using Machine Learning 6

Diabetes Prediction Model for Better Clarification by using ...

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6th International Conference on Inventive Computation Technologies, ICICT 2023

作者： Eben, J. Lysa Jayasudha, R. Ramya, S. Kaliappan, S. Aswal, Shobha Al-Salehi, Khalid Ali Salem Department of Computer Applications School of Computing Sciences Vels Institute of Science Technology and Advanced Studies Tamilnadu Chennai India Department of Mathematics Dr.N.G.P.Institute of Technology Coimbatore India Department of Computer Science and Engineering Kongu Engineering College Tamilnadu Erode India Division of Research and Development Lovely Professional University Punjab Phagwara144411 India School of Computing Graphic Era Hill University Dehradun India Biomedical Engineering Study Program Faculty of Science and Technology Airlangga University Surabaya Indonesia

ISBN: (纸本)9798350398496

Diabetes mellitus is one of the most pressing health concerns because so many people are afflicted by its disabling symptoms. Factors such as age, excess body fat, insufficient physical activity, a history of diabetes in one's family, a sedentary lifestyle, an unhealthy diet, hypertension, etc., all increase the likelihood of developing diabetes mellitus. Health complications are more common in people with diabetes, including cardiovascular disease, renal failure, stroke, blindness, and nerve injury. To validate a diagnosis of diabetes, hospitals typically perform a battery of procedures on the patient. Big data analytics has many vital applications in the healthcare sector. Numerous large computer systems are used in the healthcare sector. With the help of big data analytics, researchers can sift through mountains of data in search of previously unseen patterns and insights. Current techniques have a poor degree of precision in classification and forecast. While previous research has focused on factors such as glucose, body mass index, age, insulin, etc., the proposed model takes these into account and also the other factors that may be more relevant to the development of diabetes. The newer sample is superior to the older one based on categorization accuracy. A workflow algorithm for diabetes prognosis is also required to improve the accuracy. © 2023 IEEE.

关键词： Forecasting

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Sub-femtonewton force sensing in solution by super-resolved photonic force microscopy (Jun, 10.1038/s41566-024-01462-7, 2024)

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NATURE PHOTONICS 2024年第9期18卷 998-998页

作者： Shan, Xuchen Ding, Lei Wang, Dajing Wen, Shihui Shi, Jinlong Chen, Chaohao Wang, Yang Zhu, Hongyan Huang, Zhaocun Wang, Shen S. J. Zhong, Xiaolan Liu, Baolei Reece, Peter John Ren, Wei Hao, Weichang Lu, Xunyu Lu, Jie Su, Qian Peter Chang, Lingqian Sun, Lingdong Jin, Dayong Jiang, Lei Wang, Fan Beihang University School of Physics Beijing People’s Republic of China (GRID:grid.64939.31) (ISNI:0000 0000 9999 1211) University of Technology Sydney School of Biomedical Engineering Faculty of Engineering and Information Technology Sydney Australia (GRID:grid.117476.2) (ISNI:0000 0004 1936 7611) RMIT University Centre for Atomaterials and Nanomanufacturing School of Science Melbourne Australia (GRID:grid.1017.7) (ISNI:0000 0001 2163 3550) University of Technology Sydney Institute for Biomedical Materials and Devices (IBMD) School of Mathematical and Physical Sciences Faculty of Science Sydney Australia (GRID:grid.117476.2) (ISNI:0000 0004 1936 7611) The Australian National University Australian Research Council Centre of Excellence for Transformative Meta-Optical Systems Department of Electronic Materials Engineering Research School of Physics Canberra Australia (GRID:grid.1001.0) (ISNI:0000 0001 2180 7477) Beihang University Key Laboratory of Biomechanics and Mechanobiology (Ministry of Education) Beijing Advanced Innovation Center for Biomedical Engineering School of Biological Science and Medical Engineering Beijing People’s Republic of China (GRID:grid.64939.31) (ISNI:0000 0000 9999 1211) University of Melbourne Computing and Information Systems Department Melbourne School of Engineering Melbourne Australia (GRID:grid.1008.9) (ISNI:0000 0001 2179 088X) The University of New South Wales School of Physics Sydney Australia (GRID:grid.1005.4) (ISNI:0000 0004 4902 0432) Shaanxi Normal University School of Chemistry & Chemical Engineering Xi’an People’s Republic of China (GRID:grid.412498.2) (ISNI:0000 0004 1759 8395) The University of New South Wales Particles and Catalysis Research Laboratory School of Chemical Engineering Sydney Australia (GRID:grid.1005.4) (ISNI:0000 0004 4902 0432) University of Technology Sydney Australian Artificial Intelligence Institute Faculty of Engineering and IT Sydney Australia (GRID:grid.117476.2) (ISNI:0000 0004 1936 7611) University of

Precise force measurement is critical to probe biological events and physics processes, spanning from molecular motor’s motion to the Casimir effect, as well as the detection of gravitational waves. Yet, despite extensive technological developments, the three-dimensional nanoscale measurement of weak forces in aqueous solutions still faces major challenges. Techniques that rely on optically trapped nanoprobes are of significant potential but are beset with limitations, including probe heating induced by high trapping power, undetectable scattering signals and localization errors. Here we report the measurement of the long-distance interaction force in aqueous solutions with a minimum detected force value of 108.2 ± 510.0 attonewton. To achieve this, we develop a super-resolved photonic force microscope based on optically trapped lanthanide-doped nanoparticles coupled with nanoscale three-dimensional tracking-based force sensing. The tracking method leverages neural-network-empowered super-resolution localization, where the position of the force probe is extracted from the optical-astigmatism-modified point spread function. We achieve a force sensitivity down to 1.8 fN Hz–1/2, which approaches the nanoscale thermal limit. We experimentally measure electrophoresis forces acting on single nanoparticles as well as the surface-induced interaction force on a single nanoparticle. This work opens the avenue of nanoscale thermally limited force sensing and offers new opportunities for detecting sub-femtonewton forces over long distances and biomechanical forces at the single-molecule ***-resolved photonic force microscopy employs the fluorescence of lanthanide-doped nanoparticles as a force probe, enabling the measurement of sub-femtonewton forces with a sensitivity of 1.8 fN Hz–1/2, approaching the thermal limit.

关键词： Electrophoresis

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Color-fast semi-transparent organic photovoltaics 25

Color-fast semi-transparent organic photovoltaics

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Organic Photonic materials and Devices XXV 2023

作者： Sheriff, Hafiz K.M. Li, Yongxi Forrest, Stephen R. Applied Physics Program University of Michigan Ann ArborMI48109 United States Department of Electrical Engineering University of Michigan Ann ArborMI48109 United States Department of Materials Science and Engineering University of Michigan Ann ArborMI48109 United States Department of Physics University of Michigan Ann ArborMI48109 United States

ISBN: (纸本)9781510659414

Equipping buildings with energy harvesting windows is a practical way to reduce greenhouse gas (GhG) emission. Utilizing semi-transparent organic photovoltaics (ST-OPVs) for this application requires the device to be colorfast, allowing for no change in the aesthetics or light harvesting property of the window. Here, we demonstrate an ST-OPV that is colorfast under 1 Sun AM 1.5G illumination at 50 °C and relative humidity of 34 %. © 2023 SPIE.

关键词： Energy harvesting

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High strength HA-PEG/NAGA-Gelma double network hydrogel for annulus fibrosus rupture repair

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Smart materials in Medicine 2022年 3卷 128-138页

作者： Zhang, Yichen Gao, Huichang Luo, Huitong Chen, Dafu Zhou, Zhiyu Cao, Xiaodong School of Materials Science and Engineering South China University of Technology Guangzhou510641 China School of Medicine South China University of Technology Guangzhou510006 China National Engineering Research Centre for Tissue Restoration and Reconstruction Guangzhou510006 China Laboratory of Bone Tissue Engineering Beijing Laboratory of Biomedical Materials Beijing Research Institute of Orthopaedics and Traumatology Beijing JiShuiTan Hospital Beijing100035 China Innovation Platform of Regeneration and Repair of Spinal Cord and Nerve Injury Department of Orthopedic Surgery The Seventh Affiliated Hospital of Sun Yat-sen University Shenzhen China Guangdong Provincial Key Laboratory of Orthopedics and Traumatology The First Affiliated Hospital of Sun Yat-sen University Guangzhou China Key Laboratory of Biomedical Engineering of Guangdong Province South China University of Technology Guangzhou510006 China Key Laboratory of Biomedical Materials and Engineering of the Ministry of Education South China University of Technology Guangzhou510006 China

The low back pain (LBP) caused by intervertebral disc (IVD) herniation and degeneration bring huge physical and economic burden to individuals and families. Since current clinical treatment methods could not change the degeneration process of the intervertebral disc, annulus fibrosus (AF) repair as a method to seal defects of the IVD and prevent reherniation after lumbar discectomy has attracted increasing interest. In this study, a porous HA-PEG/NAGA-GelMA double network hydrogel with the multiple hydrogen bonds was designed and prepared by a two-step method, in which the multiple hydrogen bonds produced by NAGA endowed excellent mechanical properties (compressive strength up to 1.19 MPa and compressive modulus up to 0.55 MPa) to resist the pressure from the AF and the hyaluronic acid provided good biological activity. In vitro cell experiment indicated that the double network hydrogel possessed good cytocompatibility and supported cell proliferation and penetration. In addition, further organ experiments also showed that the double network hydrogel could restore the disc height and mechanical function of the injured intervertebral disc, and display good integration with the host AF, showing a promising application in annulus fibrosus tissue repair after lumbar discectomy. © 2021 The Authors

关键词： Hyaluronic acid

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