检索结果-内蒙古大学图书馆

SSRN 2023年

作者： Mendija, Leanne Christie C. Dingcong, Roger G. Alfeche, Fortia Louise Adeliene M. Al-Moameri, Harith H. Dumancas, Gerard G. Malaluan, Roberto M. Alguno, Arnold C. Lubguban, Arnold A. Center for Sustainable Polymers Mindanao State University Iligan Institute of Technology Iligan City9200 Philippines Material Science and Engineering Program Graduate School of Engineering Mindanao State University Iligan Institute of Technology Iligan City9200 Philippines Department of Materials Engineering Mustansiriyah University Baghdad10052 Iraq Department of Chemistry The University of Scranton ScrantonPA18510 United States Department of Chemical Engineering and Technology Mindanao State University Iligan Institute of Technology Iligan City9200 Philippines Department of Physics Mindanao State University Iligan Institute of Technology Iligan City9200 Philippines

The pursuit of sustainable polyurethane product development necessitates a profound understanding of precursor materials, particularly polyol since polyurethane properties are heavily influenced by the type of polyol employed during polyurethane production. While traditional polyurethanes are solely derived from hydroxyl functionalized polyols, the emergence of amine-hydroxyl hybrid polyols has garnered significant attention due to their potential for enhancing polyurethane product properties. These hybrid polyols are characterized by the presence of both amine and hydroxyl functional groups. However, characterizing these polyols remains a daunting challenge due to the lack of established experimental testing standards for properties, such as fractional hydroxyl and amine moieties, and thermo-kinetic parameters for amine reactions with isocyanates. To bridge these gaps, this study employed a computational simulation approach to determine the fractions of moieties in both traditional and hybrid polyols. Additionally, this study determined the thermo-kinetic parameters for exothermic isocyanate reactions with amine moieties in hybrid polyols. The computational method integrated energy balance and reaction kinetics analysis for various polyols to elucidate the influence of functional moieties on the thermo-kinetic behavior of polyurethane formations. Validation of the simulated results was conducted by comparing their experimental and simulated gel and foam temperature profiles, highlighting the direct influence of fractional moieties on polyurethane formations. The comparisons revealed an average relative error of less than 5%, indicating the accuracy and credibility of the simulation. Thus, this study represents a pivotal opportunity for advancing knowledge and driving sustainable developments in biobased polyol characterization for polyurethane production streamlining and formulation optimization. © 2023, The Authors. All rights reserved.

关键词： Polymerization

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Conditional Generative Modeling for Amorphous Multi-Element materials

arXiv

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arXiv 2025年

作者： Li, Honglin Liu, Chuhao Guo, Yongfeng Luo, Xiaoshan Chen, Yijie Liu, Guangsheng Li, Yu Wang, Ruoyu Wang, Zhenyu Wu, Jianzhuo Ma, Cheng Xie, Zhuohang Lv, Jian Ding, Yufei Zhang, Huabin Luo, Jian Zhong, Zhicheng Li, Mufan Wang, Yanchao Li, Wan-Lu Key Laboratory of Material Simulation Methods and Software Ministry of Education College of Physics Jilin University Changchun China Aiiso Yufeng Li Family Department of Chemical and Nano Engineering University of California La Jolla San DiegoCA United States Institute of Molecular Engineering Plus College of Chemistry Fuzhou University Fuzhou China College of Chemistry and Molecular Engineering Peking University Beijing China School of Physics Nankai University Tianjin China Institute of Modern Physics Fudan University Shanghai China Program in Materials Science and Engineering University of California La Jolla San DiegoCA United States School of Artificial Intelligence and Data Science University of Science and Technology of China Hefei230026 China Suzhou Institute for Advanced Research University of Science and Technology of China Suzhou215123 China International Center of Future Science Jilin University Changchun China Department of Computer Science and Engineering University of California La Jolla San DiegoCA United States Center for Renewable Energy and Storage Technologies Physical Science and Engineering Division King Abdullah University of Science and Technology Thuwal Saudi Arabia Suzhou Lab Suzhou215123 China

Amorphous multi-element materials offer unprecedented tunability in composition and properties, yet their rational design remains challenging due to the lack of predictive structure-property relationships and the vast configurational space. Traditional modeling struggles to capture the intricate short-range order that dictates their stability and functionality. We here introduce ApolloX, a pioneering predictive framework for amorphous multi-element materials, establishing a new paradigm by integrating physics-informed generative modeling with particle swarm optimization, using chemical short-range order as an explicit constraint. By systematically navigating the disordered energy landscape, ApolloX enables the targeted design of thermodynamically stable amorphous configurations. It accurately predicts atomic-scale arrangements, including composition-driven metal clustering and amorphization trends, which are well-validated by experiments, while also guiding synthesis by leveraging sluggish diffusion to control elemental distribution and disorder. The resulting structural evolution, governed by composition, directly impacts catalytic performance, leading to improved activity and stability with increasing amorphization. This predictive-experimental synergy transforms the discovery of amorphous materials, unlocking new frontiers in catalysis, energy storage, and functional disordered systems. Copyright © 2025, The Authors. All rights reserved.

关键词： Amorphization

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Improvement of corrosion resistance and heat dissipation of Mg-6%Al-4%Ca alloy by the addition of Mn, Mm, and the surface treatment

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Keikinzoku/Journal of Japan Institute of Light Metals 2023年第12期73卷 646-650页

作者： Ito, Mizuki Kondo, Natsuki Kirimoto, Yuichi Tsukeda, Tadayoshi Aida, Tetsuo Tabata, Hironobu Kurihara, Hideki Suzuki, Mayumi Program of Materials Science and Engineering Studies in Science and Engineering Graduate School of Science and Engineering University of Toyama 3190 Gofuku Toyama-shi Toyama930-8555 Japan School of Sustainable Design Materials and Engineering University of Toyama Toyama Toyama-shi Japan Department of Nano and Functional Material Science Graduate School of Science and Engineering for Education University of Toyama Toyama Toyama-shi Japan Faculty of Sustainable Design Academic Assembly University of Toyama Toyama Toyama-shi Japan CHUETSU METAL WORKS CO LTD.. Nakaniikawa-gun Toyama Japan Saitama Industrial Technology Center Kawaguchi-shi Saitama Japan Department of Mechanical Systems Engineering Faculty of Engineering Toyama Prefectural University Toyama Imizu-shi Japan

With the recent digitization, electronic equipment housings are required to be thin-walled and have rigidity, heat dissipation, corrosion resistance, and electromagnetic shielding properties. Magnesium alloys are promising materials that satisfy these requirements. Mg-Al alloys have good castability and high strength, but their thermal conductivity decreases. In general, adding alloying elements to magnesium decreases thermal conductivity the effect of aluminum addition is significant. It was found that adding calcium to Mg-Al alloys to form Mg-Al-Ca (AX) alloys results in higher thermal conductivity than that of Mg-Al alloys. However, AX alloys have poor corrosion resistance and require post-treatment such as surface treatment. In this study, AX64, which has high thermal conductivity among the AX series alloys, was used as the basic composition, and corrosion resistance was improved by adding manganese and misch metal, and an attempt was made to improve corrosion resistance and emissivity through surface treatment. The change in thermal conductivity by heat treatment was also investigated. Experimental results showed that the addition of manganese and misch metal improved corrosion resistance and thermal conductivity. Plasma anodization also improved corrosion resistance and emissivity. Heat treatment of these alloys at 400°C improved the thermal conductivity with longer holding time. © 2023 The Japan Institute of Light Metals.

关键词： Corrosion resistance

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Machine Learning-Enhanced Design of Lead-Free Halide Perovskite materials Using Density Functional Theory

arXiv

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arXiv 2024年

作者： Kumar, Upendra Kim, Hyeon Woo Maurya, Gyanendra Kumar Raj, Bincy Babu Singh, Sobhit Kushwaha, Ajay Kumar Cho, Sung Beom Ko, Hyunseok Jinju52851 Korea Republic of Department of Materials Science and Engineering Hanyang University Seoul04763 Korea Republic of Department of Physics GLA University Mathura281406 India School of Material Science and Engineering Pusan National University 2 Busandaehak-ro 63beon-gil Geumjeong-gu Busan46241 Korea Republic of Department of Mechanical Engineering The University of Rochester New York14611 United States Materials Science Program University of Rochester RochesterNY14627 United States Department of Metallurgy Engineering and Materials Science Indian Institute of Technology Indore Khandwa Road Simrol Indore453552 India Department of Energy Systems Research Ajou University Suwon16499 Korea Republic of

The investigation of emerging non-toxic perovskite materials has been undertaken to advance the fabrication of environmentally sustainable lead-free perovskite solar cells. This study introduces a machine learning methodology aimed at predicting innovative halide perovskite materials that hold promise for use in photovoltaic applications. The seven newly predicted materials are as follows: CsMnCl4, Rb3Mn2Cl9, Rb4MnCl6, Rb3MnCl5, RbMn2Cl7, RbMn4Cl9, and CsIn2Cl7. The predicted compounds are first screened using a machine learning approach, and their validity is subsequently verified through density functional theory calculations. CsMnCl4 is notable among them, displaying a bandgap of 1.37 eV, falling within the Shockley-Queisser limit, making it suitable for photovoltaic applications. Through the integration of machine learning and density functional theory, this study presents a methodology that is more effective and thorough for the discovery and design of materials. © 2024, CC BY.

关键词： Density functional theory

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Subdiffusive wave transport and weak localization transition in three-dimensional stealthy hyperuniform disordered systems

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Physical Review B 2022年第6期105卷 064204-064204页

作者： F. Sgrignuoli S. Torquato L. Dal Negro Department of Electrical and Computer Engineering & Photonics Center Boston University 8 Saint Mary's Street Boston Massachusetts 02215 USA Department of Chemistry Department of Physics Princeton Institute for the Science and Technology of Materials and Program in Applied and Computational Mathematics Princeton University Princeton New Jersey 08540 USA Division of Material Science and Engineering Boston University 15 Saint Mary's Street Brookline Massachusetts 02446 USA Department of Physics Boston University 590 Commonwealth Avenue Boston Massachusetts 02215 USA

The purpose of this work is to understand the fundamental connection between structural correlations and light localization in three-dimensional (3D) open scattering systems of finite size. We numerically investigate the transport of vector electromagnetic waves scattered by resonant electric dipoles spatially arranged in 3D space by stealthy hyperuniform disordered point patterns. Three-dimensional stealthy hyperuniform disordered systems are engineered with different structural correlation properties determined by their degree of stealthiness χ. Such fine control of exotic states of amorphous matter enables the systematic design of optical media that interpolate in a tunable fashion between uncorrelated random structures and crystalline materials. By solving the electromagnetic multiple scattering problem using Green's matrix spectral method, we establish a transport phase diagram that demonstrates a distinctive transition from a diffusive to a weak localization regime beyond a critical scattering density that depends on χ. The transition is characterized by studying the Thouless number and the spectral statistics of the scattering resonances. In particular, by tuning the χ parameter, we demonstrate large spectral gaps and suppressed subradiant proximity resonances, facilitating light localization. Moreover, consistently with previous studies, our results show a region of the transport phase diagram where the investigated scattering systems become transparent. Our work provides a systematic description of the transport and weak localization properties of light in stealthy hyperuniform structures and motivates the engineering of photonic systems with enhanced light-matter interactions for applications to both classical and quantum devices.

关键词： Anderson localization Light-matter interaction Mesoscopics Photonics Scattering theory Weak localization Metamaterials

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Frequency-dependent dielectric constant prediction of polymers using machine learning

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npj Computational materials 2020年第1期6卷 1147-1155页

作者： Lihua Chen Chiho Kim Rohit Batra Jordan P.Lightstone Chao Wu Zongze Li Ajinkya A.Deshmukh Yifei Wang Huan D.Tran Priya Vashishta Gregory A.Sotzing Yang Cao Rampi Ramprasad School of Materials Science and Engineering Georgia Institute of Technology771 Ferst Drive NWAtlantaGA 30332USA Electrical and Computer Engineering University of Connecticut371 Fairfield WayStorrsCT 06269USA Polymer Program Institute of Material ScienceUniversity of Connecticut97 North Eagleville RoadStorrsCT 06269USA Collaboratory for Advanced Computing and Simulations University of Southern CaliforniaLos AngelesCA 90089-0242USA

The dielectric constant(ϵ)is a critical parameter utilized in the design of polymeric dielectrics for energy storage capacitors,microelectronic devices,and high-voltage ***,agile discovery of polymer dielectrics with desirableϵremains a challenge,especially for high-energy,high-temperature *** aid accelerated polymer dielectrics discovery,we have developed a machine-learning(ML)-based model to instantly and accurately predict the frequency-dependentϵof polymers with the frequency range spanning 15 orders of *** model is trained using a dataset of 1210 experimentally measuredϵvalues at different frequencies,an advanced polymer fingerprinting scheme and the Gaussian process regression algorithm.

关键词： dielectric constant polymer

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2-Mercaptoimidazole selectively etching and thiol-functionalized ZIF-8 metal–organic framework to serve as a multifaceted platform for radical scavenging and Au loading

引用

materials Today Chemistry 2023年 27卷

作者： Chen, Y.-L. Lee, G.-Y. Tang, D.-W. Huang, K. Lo, P.-Y. Huang, J.-H. Cho, E.-C. Lee, K.-C. Department of Science Education National Taipei University of Education No.134 Sec. 2 Heping E. Rd. Da-an District Taipei City106 Taiwan School of Pharmacy College of Pharmacy Taipei Medical University 250 Wuxing Street Taipei City110 Taiwan Department of Green Material Technology Green Technology Research Institute CPC Corporation Kaohsiung81126 Taiwan TMU Research Center of Cancer Translational Medicine Taipei Medical University Taipei110 Taiwan Cancer Center Wan Fang Hospital Taipei Medical University 110 Taiwan PhD Program for Neural Regenerative Medicine College of Medical Science and Technology Taipei Medical University Taipei City110 Taiwan

Zeolite imidazole frameworks (ZIF-8) are a group of metal–organic frameworks (MOFs) that harbor application potential due to their unique high porosity and other physicochemical properties. However, the small cavities, unstable dispersion, and the lack of surface functional groups hinder the practical application of ZIF-8. In this study, we aimed to develop a ZIF-8-based multifaceted platform with hollow structure and abundant functional groups via a simple one-pot method. We synthesized the ZIF-8 with thiol functionalization (ZSH), while 2-mercaptoimidazole was served as both etching agent and functional counterpart. The hollow morphology and the thiol-groups modification were validated by scanning electron microscopy, transmission electron microscopy with energy-disperse X-ray mapping and X-ray photoelectron spectroscopy. The interparticle structure was estimated by Brunauer–Emmmett–Teller and ultraviolet–visible spectroscopy. The hollow architecture, colloidal stable, and thiol-abundant surface endow ZSHs exploiting the antioxidant and anti-inflammatory ability than pristine ZIF-8 toward a broad scale of morphological change with high functionalization degree. Moreover, ZSHs can specifically encapsulate gold nanoparticles in large quantities for further applications. Finally, ZSHs possess good biocompatibility in human cells and in vivo zebrafish model and could potentially protect human cells against oxidative stress. This concept valuably elucidated the new era for functionalized ZIF-8 to apply as the next generation of multifunctional biomaterials. © 2022 Elsevier Ltd

关键词： Morphology

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Influence of Highly Asymmetric Pore Structure on Capillary Bonding of Porous Membranes

SSRN

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SSRN 2022年

作者： Martinez, Jaylene Fan, Shouhong Rabade, Salil Blevins, Adrienne K. Fung, Kieran Killgore, Jason P. Perez, Stefano Berti Youngbear, Kathy Carbrello, Christina Foley, Sean Ding, Xiaoyun Long, Rong Castro, Robert Ding, Yifu Membrane Science Engineering and Technology Center Paul M. Rady Mechanical Engineering University of Colorado at Boulder BoulderCO80309-0427 United States Material Science & Engineering Program University of Colorado at Boulder BoulderCO80309 United States Applied Chemicals and Materials Division National Institute of Standards and Technology BoulderCO80305 United States MilliporeSigma 80 Ashby Rd. BedfordMA01730 United States

Reliable bonding of high-performance membranes onto polymeric supporting structures is critical for capitalizing their potentials within practical applications. The successful bonding typically requires infiltration of the membrane pores by a thermoplastic polymer, driven by capillary pressure and/or external pressure. In this work, we systematically examine the capillary infiltration of a polypropylene (PP) within polyethersulfone (PES) membranes with a highly asymmetric pore structure, a nominal pore size of 20 nm, and varying degrees of hydrophilicity. Most significantly, the infiltration kinetics was strongly influenced by the asymmetric pore structure in two aspects: (1) the time to achieve full infiltration from the large-pore side was approximately 4x that from the tight-pore side;(2) When bonding from the tight-pore side, the infiltration depth, L(t) showed L (t) ~ t 1.6, instead of characteristic L (t) ~ t 0.5. Such an acceleration in infiltration rate over time was successfully modelled with the Cai model using depth-dependent pore size that captures the asymmetric pore structure. Furthermore, chemical modification reduced initial infiltration rate only, which is attributed to the reduction in surface porosity. No significant difference in infiltration kinetics at the later stage was observed. Mechanical integrity tests of the bonded samples display complex debonding behaviors including complete peeling, incomplete peeling, and complete membrane failure. The peel force corresponding to membrane failure appeared larger than other two debonding modes, all of which showed insignificant dependence on the membrane chemistry or infiltration depth. Post-mortem analysis of the completely peeled sample showed PP nanofibers were pulled out of the PES membranes during debonding, emphasizing relatively weak mechanical interlocking due to the low surface porosity. © 2022, The Authors. All rights reserved.

关键词： Pore structure

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Influence of Recycled Glass on Strength Development of Alkali-Activated High-Calcium Fly Ash Mortar

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Advances in materials science and Engineering 2023年第1期2023卷

作者： Damrongwiriyanupap, Nattapong Wongchairattana, Sangsan Phoo-Ngernkham, Tanakorn Petcherdchoo, Aruz Limkatanyu, Suchart Chindaprasirt, Prinya Civil Engineering Program School of Engineering University of Phayao Mae Ka Phayao56000 Thailand Sustainable Construction Material Technology Research Unit Department of Civil Engineering Faculty of Engineering and Technology Rajamangala University of Technology Isan Nakhon Ratchasima30000 Thailand Department of Civil Engineering Faculty of Engineering King Mongkut's University of Technology North Bangkok Bangkok10800 Thailand Department of Civil Engineering Faculty of Engineering Prince of Songkla University Hat Yai Songkla90112 Thailand Sustainable Infrastructure Research and Development Center Department of Civil Engineering Faculty of Engineering Khon Kaen University Khon Kaen40002 Thailand Academy of Science The Royal Society of Thailand Dusit Bangkok10300 Thailand

This article presents the development of green and sustainable mortars using alkali-activated high-calcium fly ash (AAFA) and recycled glass (RG) as part of the fine aggregate. RG was used to replace river sand at dosages of 0%, 25%, 50%, 75%, and 100% by weight. Sodium hydroxide (SH) and sodium silicate (SS) solutions were used as liquid alkaline activators in all mixtures. The AAFA samples were prepared with different liquid-to-binder ratios of 0.6 and 0.7, and the ratio of SS-to-SH was fixed at 2.0. Compressive and flexural strengths were determined at the ages of 7, 28, and 60 days. Test results showed that the compressive and flexural strengths of AAFA mortars declined as RG replacement increased;nevertheless, they increased with curing time. The high Na2O concentration derived from RG and the weak interfacial transition zone of RG are reasons for the decrease in strength development. The optimum percentage replacement of fine aggregates with RG was found at 25%. The 28-day compressive strength of AAFA with 25% RG was 32.5 MPa for L/B ratios of 0.6 and 29.5 MPa for L/B ratios of 0.7, which resulted in a strength index higher than 75% while releasing low CO2. © 2023 Nattapong Damrongwiriyanupap et al.

关键词： Mortar

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Feasibility study of NiCoCrFeAl0 .8 Si 0.1 (NbMoTaW) 0.1 denary alloy as a bond coat for thermal barrier coatings: from structural stability to high-temperature oxidation behavior

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Surface and Coatings technology 2025年 512卷

作者： Zhuo Chen Yongzhi Jing Chao Zhang Xiufang Cui Wei Xu Xiang Wang Yongchao Fang Dechang Ma Guo Jin Institute of Surface/Interface Science and Technology Key Laboratory of Superlight Material and Surface Technology of Ministry of Education College of Material Science and Chemical Engineering Harbin Engineering University Harbin 150001 China Northwest Institute for Nonferrous Metal Research Xi an 710016 China No.703 Research Institute China State Shipbuilding Co. Ltd. Harbin 150078 China The Military Industry Program Evaluation Center of Costind of SASTIND Beijing 100048 China Aviation Key Laboratory of Science and Technology on Advanced Corrosion and Protection for Aviation Material Beijing Beijing Institute of Aeronautical Materials Beijing 100095 China

In this study, the feasibility of NiCoCrFeAl 0.8 Si 0.1 (NbMoTaW) 0.1 complex concentrated alloy as a bond coat for thermal barrier coatings (TBCs) was investigated. The alloy bond coat was prepared using plasma spraying technology and compared with the conventional NiCoCrAlY bond coat. The phase composition and microstructural changes of the NiCoCrFeAl 0.8 Si 0.1 (NbMoTaW) 0.1 alloy before and after plasma deposition were analyzed, and the thermal expansion coefficients, microhardness, and oxidation resistance of the two coatings were evaluated. Additionally, a Yttria-Stabilized Zirconia (YSZ) ceramic layer was deposited on the surfaces of both bond coats, forming a complete TBC system, and the evolution of the thermally grown oxide (TGO) layer was studied under different oxidation stages. Results indicate that after plasma spraying, the denary alloy bond coat maintains a single-phase BCC structure with slight compositional segregation, dense microstructure, and effective suppression of segregation of refractory elements due to its high aluminum content. The thermal expansion coefficient of the alloy is comparable to that of NiCoCrAlY, but its microhardness is nearly double that of NiCoCrAlY, with a more uniform hardness distribution. Oxidation testing at 1100 °C revealed that the TGO growth rate of the NiCoCrFeAl-based bond coat TBC is 36 % lower than that of the NiCoCrAlY-based system, demonstrating superior oxidation resistance. This improvement is attributed to the active elements such as Si, Nb, and Mo, which promote the formation of a protective Cr/Al dual-layer oxide film, effectively slowing down further oxidation, internal stress, and the formation of spinel. These findings suggest that the NiCoCrFeAl 0.8 Si 0.1 (NbMoTaW) 0.1 complex concentrated alloy has the potential to serve as a high-performance bond coat in TBC systems, providing superior oxidation resistance, thermal expansion matching, and mechanical integrity at high temperatures.

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