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General framework for the mechanical response of metallic glasses during strain-rate-dependent uniaxial compression

Physical Review materials 2023年第10期7卷 105604-105604页

作者： Weiwei Jin Amit Datye Udo D. Schwarz Mark D. Shattuck Corey S. O'Hern Department of Mechanical Engineering and Materials Science Yale University New Haven Connecticut 06520 USA Department of Chemical and Environmental Engineering Yale University New Haven Connecticut 06520 USA Benjamin Levich Institute and Physics Department The City College of New York New York New York 10031 USA Department of Physics Yale University New Haven Connecticut 06520 USA Department of Applied Physics Yale University New Haven Connecticut 06520 USA Graduate Program in Computational Biology and Bioinformatics Yale University New Haven Connecticut 06520 USA

Experimental data on compressive strength σmax versus strain rate ɛ̇eng for metallic glasses undergoing uniaxial compression show varying strain rate sensitivity. For some metallic glasses, σmax decreases with increasing ɛ̇eng, while for others, σmax increases with increasing ɛ̇eng, and for certain alloys σmax versus ɛ̇eng is nonmonotonic. To understand their strain rate sensitivity, we conduct molecular dynamics simulations of metallic glasses undergoing uniaxial compression at finite strain rates and coupled to heat baths with a range of temperatures T0 and damping parameters b. In the T0→0 and b→0 limits, we find that the compressive strength σmax versus temperature T obeys a “chevron-shaped” scaling relation. In the low-strain-rate regime, σmax decreases linearly with increasing T, whereas σmax grows as a power law with decreasing T in the high-strain-rate regime. For T0>0, σmax(T) deviates from the scaling curve at low strain rates, but σmax(T) rejoins the scaling curve as the strain rate increases. Enhanced dissipation reduces compression-induced heating, which causes σmax(T) to deviate from the b→0 scaling behavior for intermediate strain rates, but σmax(T) converges to the high-strain-rate power-law scaling behavior at sufficiently high strain rates. Determining σmax(T) as a function of b and T0 provides a general framework for explaining the strain rate sensitivity of metallic glasses under compression.

关键词： Compressive strength Mechanical deformation Amorphous materials Metallic glasses Molecular dynamics

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Injectable cross-linked hyaluronic acid hydrogels with epigallocatechin gallate loading as vitreous substitutes

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International Journal of Biological Macromolecules 2024年第Part1期275卷 133467页

作者： Chen, Huai-An Tai, Yi-Ning Hsieh, Erh-Hsuan Thacker, Minal Lin, I-Chan Tseng, Ching-Li Lin, Feng-Huei Graduate Institute of Biomedical Materials and Tissue Engineering College of Biomedical Engineering Taipei Medical University Shuang-Ho Campus New Taipei City Taiwan Institute of Biomedical Engineering College of Medicine & College of Engineering National Taiwan University Taipei City Taiwan 17W Hong Kong Science Park Hong Kong Department of Ophthalmology Wan Fang Hospital Taipei Medical University Taipei City Taiwan Department of Ophthalmology School of Medicine College of Medicine Taipei Medical University Taipei City Taiwan International Ph. D. Program in Biomedical Engineering College of Biomedical Engineering Taipei Medical University Shuang-Ho Campus New Taipei City Taiwan Research Center of Biomedical Device College of Biomedical Engineering Taipei Medical University Taipei City Taiwan International Ph. D. Program in Cell Therapy and Regenerative Medicine College of Medicine Taipei Medical University Taipei City Taiwan National Health Research Institutes Miaoli County Taiwan

Hyaluronic acid (HA) serves as a vitreous substitute owing to its ability to mimic the physical functions of native vitreous humor. However, pure HA hydrogels alone do not provide sufficient protection against potential inflammatory risks following vitrectomy. In this study, HA was crosslinked with 1,4-butanediol diglycidyl ether (BDDE) to form HA hydrogels (HB). Subsequently, the anti-inflammatory agent epigallocatechin gallate (EGCG) was added to the hydrogel (HBE) for ophthalmic applications as a vitreous substitute. The characterization results indicated the successful preparation of HB with transparency, refractive index, and osmolality similar to those of native vitreous humor, and with good injectability. The anti-inflammatory ability of HBE was also confirmed by the reduced expression of inflammatory genes in retinal pigment epithelial cells treated with HBE compared with those treated with HB. In a New Zealand white rabbit model undergoing vitreous substitution treatment, HBE 50 (EGCG 50 μM addition) exhibited positive results at 28 days post-surgery. These outcomes included restored intraocular pressure, improved electroretinogram responses, minimal increase in corneal thickness, and no inflammation during histological examination. This study demonstrated the potential of an injectable HA-BDDE cross-linked hydrogel containing EGCG as a vitreous substitute for vitrectomy applications, offering prolonged degradation time and anti-inflammatory effects postoperatively. © 2024 The Authors

关键词： Hyaluronic acid

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Meteorological data implications modeling on evapotranspiration variability in arid and semi-arid zones in Saudi Arabia using hybrid metaheuristic

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Scientific Reports 2025年第1期15卷 1-22页

作者： Noureddine, Oulad Naoui Mohamed, Sekkoum El Amine, Cherif Alzaed, Ali Gedfew, Meseret Abeje Ghoneim, Sherif S. M. Hussein, Enas E. Materials Energy Systems Technology and Environment Laboratory Department of Hydraulic and Civil Engineering University Ghardaia Bounoura Algeria Department of Civil Engineering Faculty of Civil Engineering and Architecture Amar Telidji University P. O. Box 37.G Laghouat 03000 Algeria Water Management and Treatment Laboratory University of Science and Technology of Oran Mohamed Boudiaf B.P. 1505 El M’Naouer Oran Algeria Architectural Engineering Program - Civil Engineering Department Faculty of Engineering Taif University Taif 21944 Saudi Arabia Department of Civil Engineering Faculty of Technology Debre Markos University P. O. Box 269 Debre Markos Ethiopia Department of Electrical Engineering College of Engineering Taif University Taif 21944 Saudi Arabia Water Management Research Institute National Water Research Center Shubra El-Kheima 13411 Egypt

This work is unique and contributes new knowledge to the field whereas it involves introducing a new method based on coupling two or three stochastic models, analyzing new data represented by drought and flooding risk relationship, and addressing a previously unexplored research question: Can we make a decision regarding future evapotranspiration-flooding risk relationship? In this paper, the Bat algorithm (BAT) with the Newton Method (NM), Bird Swarm Algorithm (BSA), Genetic Algorithm (GA), and Chicken Swarm Optimization Algorithm (CSO) are used as a hybrid model in arid and semi-arid zones in Saudi Arabia as well as for modeling rainfall, temperature, and solar radiation implications on evapotranspiration variability. Coupling between aridity and evapotranspiration over a long time can create flooding risks. This holistic modeling aims to reduce flooding risks and ensure the desired decision. Several models were employed to simulate some basins’ Potential and Actual evapotranspiration as case studies. The meteorological inputs of the hybrid models were calibrated and validated with metric evaluation for input and output of evapotranspiration, respectively. The results suggest that the application of a hybrid model can improve the accuracy of evapotranspiration simulations in terms of statistical parameters, whereas BAT–GA–NM reduced MAPE from 38.88 to 4.16% for Mekkah and from 14.94 to 2.04% for Medina and NSCE from − 0.17 to 0.97 for Mekkah and from 0.82 to 0.99%. Those parameters will provide a better understanding of evapotranspiration processes in watersheds and valuable information for early warnings of flooding risks. © The Author(s) 2025.

关键词： Evapotranspiration Hybrid metaheuristic Modeling Rainfall Solar radiation data Temperature

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Conductive polymers for stretchable supercapacitors

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Nano Research 2019年第9期12卷 1978-1987页

作者： Yaqun Wang Yu Ding Xuelin Guo Guihua Yu Country College of Electrical Engineering and Automation Shandong University of Science and TechnologyQingdao 266590China Materials Science and Engineering Program and Department of Mechanical Engineering The University of Texas at AustinTX 78712USA

Stretchable energy storage devices,maintaining the capability of steady operation under large mechanical strain,have become increasing more important with the development of stretchable electronic *** supercapacitors(SSCs),with high power density,modest energy density,and superior mechanical properties are regarded as one of the most promising power supplies to stretchable electronic *** polymers,such as polyaniline(PANI),polypyrrole(PPy),polythiophene(PTh)and poly(3,4-ehtylenedioxythiophene)(PEDOT),are among the well-studied electroactive materials for the construction of SSCs because of their high specific theoretical capacity,excellent electrochemical activity,light weight,and high *** effort has been devoted to developing stretchable,conductive polymer-based SSCs with different device structures,such as sandwich-type and fiber-shaped type *** review summarizes the material and structural design for con ductive polymer-based SSCs and discusses the challenge and importa nt di recti ons in this emergi ng field.

关键词： conductive polymer stretchable supercapacitor pseudocapacitive energy storage

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Scalable High-Areal-Capacity Li-S Batteries Enabled by Sandwich-Structured Hierarchically Porous Membranes with Intrinsic Polysulfide Adsorption

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Nano Letters 2020年第9期20卷 6922-6929页

作者： Li, Xiangcun Zhang, Yue Wang, Shuting Liu, Yang Ding, Yu He, Gaohong Jiang, Xiaobin Xiao, Wu Yu, Guihua State Key Laboratory of Fine Chemicals Chemical Engineering Department Dalian University of Technology Dalian 116024 China Materials Science and Engineering Program Texas Materials Institute University of Texas at Austin Austin 78712 TX United States

The key to realizing practical applications of Li-S batteries lies in scalable fabrication of cathode materials with high sulfur-loading and strong binding of lithium polysulfides (LiPSs). We report a scalable CeO2-CNT@C porous membrane with a large porosity of 90%. Introducing CNTs is critical to increase the porosity and construct porous networks with CNTs as the skeleton and CeO2-doped carbon as the shell. The macropores can improve the transport of Li+ and electrolyte, while the porous networks possess high polysulfide-adsorbing and electron-transferring ability. The CeO2-CNT@C membrane can serve as an Al foil-free cathode and an interlayer for Li-S batteries. Moreover, CeO2 can immobilize LiPSs and can alleviate its shuttle effect. The Li-S batteries with a sulfur loading of 6.2 mg cm-2 deliver a capacity of 847 mA h g-1 after 100 cycles, showing a high areal capacity of 5.25 mA h cm-2 at a low electrolyte/sulfur ratio of 5.2 μL mg-1. © 2020 American Chemical Society.

关键词： CeO2 Li-S batteries Membrane Phase inversion Porous materials

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Scientific Machine Learning Framework to Understand Flash Graphene Synthesis

arXiv

引用

arXiv 2023年

作者： Sattari, Kianoosh Eddy, Lucas Beckham, Jacob L. Wyss, Kevin M. Byfield, Richard Qian, Long Tour, James M. Lin, Jian Department of Mechanical and Aerospace Engineering University of Missouri ColumbiaMO65211 United States Department of Chemistry 6100 Main Street HoustonTX77005 United States Applied Physics Program Smalley-Curl Institute 6100 Main Street HoustonTX77005 United States Department of Materials Science and NanoEngineering 6100 Main Street HoustonTX77005 United States Department of Computer Science and Engineering NanoCarbon Center The Welch Institute for Advanced Materials Rice University 6100 Main Street HoustonTX77005 United States

Flash Joule heating (FJH) is a far-from-equilibrium (FFE) processing method for converting low-value carbon-based materials to flash graphene (FG). Despite its promise in scalability and performance, attempts to explore the reaction mechanism have been limited due to complexity involved in the FFE process. Data-driven machine learning (ML) models effectively account for this complexity, but the model training requires considerable amount of experimental data. To tackle this challenge, we constructed a scientific ML (SML) framework trained by using both direct processing variables and indirect, physics-informed variables to predict the FG yield. The indirect variables include current-derived features (final current, maximum current, and charge density) predicted from the proxy ML models and reaction temperatures simulated from multi-physics modeling. With the combined indirect features, the final ML model achieves an average R2 score of 0.81 ± 0.05 and an average RMSE of 12.1% ± 2.0% in predicting the FG yield, which is significantly higher than the model trained without them (R2 of 0.73 ± 0.05 and an RMSE of 14.3% ± 2.0%). Feature importance analysis validates the key roles of these indirect features in determining the reaction outcome. These results illustrate the promise of this SML to elucidate FFE material synthesis outcomes, thus paving a new avenue to processing other datasets from the materials systems involving the same or different FFE processes. Copyright © 2023, The Authors. All rights reserved.

关键词： Graphene

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Tuning the composition of highly stable mixed-metal MOFs by microwave-assisted hydrothermal method for ultra-high selective and simultaneous capture of CO2 and H2S

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Chemical engineering Journal 2024年 497卷

作者： Nguyen, Manh B. Nguyen, Linh Ho Thuy Lai, Hoa Thi Doan, Huan V. Tran, Ngoc Quang Mai, Ngoc Xuan Dat Tran, Lam Dai Krisbiantoro, Philip Anggo Wu, Kevin C.-W. Doan, Tan Le Hoang Institute of Chemistry Vietnam Academy of Science and Technology 18 Hoang Quoc Viet Street Cau Giay Ha Noi Viet Nam Vietnam Academy of Science and Technology 18 Hoang Quoc Viet Street Cau Giay Hanoi Viet Nam Vietnam National University-Ho Chi Minh City Ho Chi Minh City Viet Nam University of Health Science Ho Chi Minh City Viet Nam Center for Innovative Materials and Architectures Ho Chi Minh City Viet Nam Research School of Chemistry The Australian National University CanberraAT2601 Australia Vietnam Academy of Science and Technology 18 Hoang Quoc Viet Cau Giay Hanoi Viet Nam Molecular Science and Technology Program Taiwan International Graduate Program Academia Sinica Taipei11529 Taiwan International Graduate Program of Molecular Science and Technology National Taiwan University Taipei10617 Taiwan Department of Chemical Engineering National Taiwan University Taipei10617 Taiwan Department of Chemical Engineering and Materials Science Yuan Ze University Taoyuan Chung-Li Taiwan

In the present study, water-stable bimetallic M−Cu−BTC−II (M=Mg, Fe, Ni, Co, Zn, Mn, and Zr;II=isopropanol and imidazole) was synthesized via the microwave-assisted hydrothermal method without the use of any hazardous organic solvents, and the material was used as an adsorbent for CO2 and H2S gases under ambient conditions, i.e., 25 °C and 1 atm. While all adsorbents possessed the capability to adsorb both CO2 and H2S gases under ambient conditions, Ni-Cu-BTC-II was the best adsorbent in terms of adsorption capacity, i.e., 5.91 and 5.84 mmol g−1 for CO2 and H2S, respectively, which is higher than that of most of the previously reported materials, and stable for at least 10 cycles for CO2 adsorption. The high adsorption capacity of Ni-Cu-BTC-II is primarily attributed to the high specific surface area (1877 m2 g−1), large pore volume (0.607 cm3 g−1), appropriate sizes of the tetrahedral (5.1 Å) and square channel (9.0 Å) cages among M−Cu−BTC−II. The mechanistic study revealed that the process of absorbing CO2 and H2S gases begins with electrostatic interactions, which play an important role in the absorption of CO2 and H2S. For the H2S adsorption process, in addition to electrostatic interactions, the chemical bonding between M ions (Cu2+ and Ni2+) and S atoms in H2S also significantly contributes to the absorption capacity of H2S. © 2024 Elsevier B.V.

关键词： Carbon dioxide

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Molecular-sized outward-swinging gate: Experiment and theoretical analysis of a locally nonchaotic barrier

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Physical Review E 2021年第6期104卷 064133-064133页

作者： Yu Qiao Zhaoru Shang Rui Kou Program of Materials Science and Engineering University of California – San Diego La Jolla California 92093 USA Department of Structural Engineering University of California – San Diego La Jolla California 92093-0085 USA

We investigate the concept of molecular-sized outward-swinging gate, which allows for entropy decrease in an isolated system. The theoretical analysis, the Monte Carlo simulation, and the direct solution of governing equations all suggest that under the condition of local nonchaoticity, the probability of particle crossing is asymmetric. It is demonstrated by an experiment on a nanoporous membrane one-sidedly surface-grafted with bendable organic chains. Remarkably, through the membrane, gas spontaneously and repeatedly flows from the low-pressure side to the high-pressure side. While this phenomenon seems counterintuitive, it is compatible with the principle of maximum entropy. The locally nonchaotic gate interrupts the probability distribution of the local microstates, and imposes additional constraints on the global microstates, so that entropy reaches a nonequilibrium maximum. Such a mechanism is fundamentally different from Maxwell's demon and Feynman's ratchet, and is consistent with microscopic reversibility. It implies that useful work may be produced in a cycle from a single thermal reservoir. A generalized form of the second law of thermodynamics is proposed.

关键词： Classical statistical mechanics Nonequilibrium statistical mechanics Thermodynamics Nonequilibrium systems

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Identifying the minimal sets of distance restraints for FRET-assisted protein structural modeling

arXiv

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arXiv 2024年

作者： Liu, Zhuoyi Grigas, Alex T. Sumner, Jacob Knab, Edward Davis, Caitlin M. O’Hern, Corey S. Department of Mechanical Engineering and Materials Science Yale University New HavenCT06520 United States Integrated Graduate Program in Physical and Engineering Biology Yale University New HavenCT06520 United States Graduate Program in Computational Biology and Bioinformatics Yale University New HavenCT06520 United States Department of Chemistry Yale University New HavenCT06520 United States Department of Physics Yale University New HavenCT06520 United States Department of Applied Physics Yale University New HavenCT06520 United States

Proteins naturally occur in crowded cellular environments and interact with other proteins, nucleic acids, and organelles. Since most previous experimental protein structure determination techniques require that proteins occur in idealized, non-physiological environments, the effects of realistic cellular environments on protein structure are largely unexplored. Recently, Förster resonance energy transfer (FRET) has been shown to be an effective experimental method for investigating protein structure in vivo. Inter-residue distances measured in vivo can be incorporated as restraints in molecular dynamics (MD) simulations to model protein structural dynamics in vivo. Since most FRET studies only obtain inter-residue separations for a small number of amino acid pairs, it is important to determine the minimum number of restraints in the MD simulations that are required to achieve a given root-mean-square deviation (RMSD) from the experimental structural ensemble. Further, what is the optimal method for selecting these inter-residue restraints? Here, we implement several methods for selecting the most important FRET pairs and determine the number of pairs Nr that are needed to induce conformational changes in proteins between two experimentally determined structures. We find that enforcing only a small fraction of restraints, Nr/N 0.08, where N is the number of amino acids, can induce the conformational changes. These results establish the efficacy of FRET-assisted MD simulations for atomic scale structural modeling of proteins in vivo. © 2024, CC BY.

关键词： Conformations

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Electrochemical and Tribological Studies of In-Situ Grown ceramic Layers on Additively Manufactured Ti-50Zr Alloy for Load Bearing Implant Applications

SSRN

引用

SSRN 2023年

作者： Trisha, P. Verma, Sarla Reger, Nimu Chand Devi, K. Bavya Balla, Vamsi Krishna Department of Metallurgical and Materials Engineering National Institute of Technology Tamil Nadu Tiruchirappalli620015 India Department of Zoology and Environmental Science Kanoria PG Mahila Mahavidyalya JLN Marg Rajasthan Jaipur302015 India Department of Chemistry KPR Institute of Engineering and Technology Tamil Nadu Coimbatore641407 India Bioceramics and Coating Division CSIR-Central Glass and Ceramic Research Institute 196 Raja S.C. Mullick Road Kolkata700 032 India

Because to their outstanding biocompatibility and mechanical stability, Ti and Zr are among the bio metallic materials those are frequently employed in a variety of orthopaedic applications. But still these both metals are suffering from poor wear and corrosion resistance in physiological environment. So, to mitigate these limitations in this study Ti-50Zr alloy was fabricated by using Laser engineering Net Shape technique (LENSTM) additively manufacturing technique. At 600 °C for two durations of 2 and 6 hours, these samples undergo thermal nitridation (TN) and thermal oxidation (TO) treatments. The assessment of surface treatments on the in-situ grown nitride and oxide coating thickness, phase identifications, In-vitro tribological properties of Ti-50Zr alloy were considered in simulated conditions. The results showed that thermal treatments can significant affected film thickness, hardness, wear resistance and corrosion resistance properties of Zr-50Ti alloy. The highest In-vitro wear resistance found for the sample that nitride at 600 for 6 h i.e., 6N6h. So as compare to thermally oxidized samples nitrided Ti-50Zr alloy samples can be used for bio implant applications where adequate mechanical stability, excellent wear and corrosion resistant are required. © 2023, The Authors. All rights reserved.

关键词： Wear resistance

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