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arXiv 2022年

作者： Li, Wenfei Ou, Qi Chen, Yixiao Cao, Yu Liu, Renxi Zhang, Chunyi Zheng, Daye Cai, Chun Wu, Xifan Wang, Han Chen, Mohan Zhang, Linfeng AI for Science Institute Beijing100080 China Program in Applied and Computational Mathematics Princeton University PrincetonNJ08544 United States HEDPS CAPT College of Engineering School of Physics Peking University Beijing100871 China Department of Physics Temple University PhiladelphiaPA19122 United States Laboratory of Computational Physics Institute of Applied Physics and Computational Mathematics Huayuan Road 6 Beijing100088 China DP Technology Beijing100080 China

Recently, the development of machine learning (ML) potentials has made it possible to perform large-scale and long-time molecular simulations with the accuracy of quantum mechanical (QM) models. However, for high-level QM methods, such as density functional theory (DFT) at the meta-GGA level and/or with exact exchange, quantum Monte Carlo, etc., generating a sufficient amount of data for training a ML potential has remained computationally challenging due to their high cost. In this work, we demonstrate that this issue can be largely alleviated with Deep Kohn-Sham (DeePKS), a ML-based DFT model. DeePKS employs a computationally efficient neural network-based functional model to construct a correction term added upon a cheap DFT model. Upon training, DeePKS offers closely-matched energies and forces compared with high-level QM method, but the number of training data required is orders of magnitude less than that required for training a reliable ML potential. As such, DeePKS can serve as a bridge between expensive QM models and ML potentials: one can generate a decent amount of high-accuracy QM data to train a DeePKS model, and then use the DeePKS model to label a much larger amount of configurations to train a ML potential. This scheme for periodic systems is implemented in a DFT package ABACUS, which is open-source and ready for use in various applications. © 2022, CC BY.

关键词： Density functional theory

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The Influence of Nbb Inoculation on Dendritic Spacing and Grain Size of an Aluminum 2017 Alloy at Different Cooling Rates

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SSRN 2022年

作者： Silva, Argos Soares de Albuquerque Sousa, Sarah Maria de Gouveia, Guilherme Lisboa Garcia, Amauri Spinelli, José Eduardo Department of Materials Engineering Federal University of São Carlos UFSCar SP São Carlos13565-905 Brazil Federal University of São Carlos Graduate Program in Materials Science and Engineering SP São Carlos13565-905 Brazil Department of Manufacturing and Materials Engineering University of Campinas SP Campinas13083-860 Brazil

The Al-4Cu-Mg 2017 alloy is a significant Al extrusion alloy. As a result, knowing its behavior in terms of grain refining during casting stages becomes critical for the next processing steps. In the face of the shortcomings exhibited by TiB inoculants, the addition of NbB could be tested for this alloy as an alternative. The present article investigates the effects of NbB addition on grain size (GS), on secondary dendrite arm spacing (λ2) and on hardness of centrifugally cast (CC) and directionally solidified (DS) 2017 alloy samples, encompassing a broad range of cooling rates and solidification conditions. The λ2 did not change much as a result of the NbB inoculation, either for DS or CC samples, decreasing from 7.2 μm to 7.0 μm in the case of the 4 mm-thick CC samples and increasing from 17.0 μm to 22.5 μm in the case of the DS samples. The average GS, on the other hand, reduced from 293 μm to 136 μm for the NbB-containing CC samples and from 756 μm to 313 μm for the DS samples associated with cooling rates of 10 K/s. Both processes can achieve nearly the same GS reduction ratio, namely 2.2 for the CC and 2.5 for the DS. This implies that GS reduction ratio was barely affected if similar cooling rates were compared while taking the experimental range for both processes into account. Moreover, Vickers hardness results revealed that GS had little influence on this property for both alloys studied. The experimentally obtained data translated a variety of solidification condition outlines for the 2017 alloy. Through this data, understanding of an alternative inoculant in a significant Al alloy series advanced significantly. © 2022, The Authors. All rights reserved.

关键词： Solidification

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Promoter tools for further development of Aspergillus oryzae as a platform for fungal secondary metabolite production

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Fungal Biology and Biotechnology 2020年第1期7卷 1-9页

作者： Umemura, Maiko Kuriiwa, Kaoru Dao, Linh Viet Okuda, Tetsuya Terai, Goro Bioproduction Research Institute National Institute of Advanced Industrial Science and Technology (AIST) Ibaraki 305-8566 Japan Computational Bio Big Data Open Innovation Laboratory AIST Ibaraki 305-8566 Japan Department of Zoology National Museum of Nature and Science Ibaraki 305-0005 Japan Department of Computational Biology and Medical Sciences Graduate School of Frontier Sciences University of Tokyo Chiba 277-8561 Japan Department of Biomedical Engineering Faculty of Engineering National University of Singapore 4 Engineering Drive 3 Singapore 117583 Singapore

Background: The filamentous fungus Aspergillus oryzae is widely used for secondary metabolite production by heterologous expression;thus, a wide variety of promoter tools is necessary to broaden the application of this species. Here we built a procedure to survey A. flavus genes constitutively highly expressed in 83 transcriptome datasets obtained under various conditions affecting secondary metabolite production, to find promoters useful for heterologous expression of genes in A. oryzae. Results: To test the ability of the promoters of the top 6 genes to induce production of a fungal secondary metabolite, ustiloxin B, we inserted the promoters before the start codon of ustR, which encodes the transcription factor of the gene cluster responsible for ustiloxin B biosynthesis, in A. oryzae. Four of the 6 promoters induced ustiloxin B production in all tested media (solid maize, liquid V8 and PDB media), and also ustR expression. Two of the 4 promoters were those of tef1 and gpdA, which are well characterized in A. oryzae and A. nidulans, respectively, whereas the other two, those of AFLA-030930 and AFLA-113120, are newly reported here and show activities comparable to that of the gpdA promoter with respect to induction of gene expression and ustiloxin B production. Conclusion: We newly reported two sequences as promoter tools for secondary metabolite production in A. oryzae. Our results demonstrate that our simple strategy of surveying for constitutively highly expressed genes in large-scale transcriptome datasets is useful for finding promoter sequences that can be used as heterologous expression tools in A. oryzae. © 2020 The Author(s).

关键词： Aspergillus oryzae Promoter Secondary metabolite production

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Critical Review on the Abatement Of Endocrine Disrupting Compounds In Iron-Based Materials Catalyzed Persulfate Systems: Reactive Species, Reaction Mechanisms, and Perspectives

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SSRN 2024年

作者： Sun, Ye Huang, Ying Zheng, Shujie Chen, Haojia Yang, Yan Ji, Hongbing Han, Changseok School of Chemical Engineering and Light Industry School of Environmental Science and Engineering Guangdong University of Technology Guangzhou510006 China School of Environment Hangzhou Institute for Advanced Study UCAS Hangzhou310024 China School of Chemistry and Chemical Engineering Guangxi Key Laboratory of Petrochemical Resource Processing and Process Intensification Technology Guangxi University Nanning530004 China Synergy Innovation Institute of Guangdong University of Technology Shantou515041 China Department of Environmental Engineering INHA University Incheon22212 Korea Republic of Program in Environmental and Polymer Engineering Graduate School of INHA University Incheon22212 Korea Republic of

Persulfate-based advanced oxidation processes have emerged as promising technologies for mitigating endocrine-disrupting compounds (EDCs) in wastewater treatment. Economically viable Fe-based materials with tailored properties have demonstrated significant efficacy in activating persulfate for the decomposition of EDCs through both radical-routes (•OH, SO4•−, and O2•−) and non-radical routes (1O2, surface activated PS complex, and high-valent Fe species). This review summarized the latest advancements in the persulfate activation mechanisms mediated by Fe-based materials, categorized by Fe valence states and the types of reactive species. Furthermore, it critically assesses the influence of active sites of Fe-based catalysts on persulfate activation pathways and summarizes the selective reaction of reactive species towards EDCs. Despite these advancements, several challenges persist in non-radical route-dominated persulfate activation, particularly regarding the impact of Fe-Fe distance on the reactive species and the catalytic role of Fe-based materials for reactions between inorganic ions and persulfate. This review proposes prospective research directions, provides design strategies, and expands the application of Fe-based materials in PS activation for effective EDC abatement in real situations. © 2024, The Authors. All rights reserved.

关键词： Endocrine disrupters

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Spin current and chirality degrees of freedom inherent in localized electron orbitals

arXiv

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arXiv 2022年

作者： Hoshino, Shintaro Suzuki, Michi-To Ikeda, Hiroaki Department of Physics Saitama University Saitama Sakura338-8570 Japan Center for Computational Materials Science Institute for Materials Research Tohoku University Miyagi Sendai980-8577 Japan Center for Spintronics Research Network Graduate School of Engineering Science Osaka University Osaka Toyonaka560-8531 Japan Department of Physics Ritsumeikan University Shiga Kusatsu525-8577 Japan

In solid state physics, any phase transition is commonly observed as a change in the microscopic distribution of charge, spin, or current. Here we report the nature of an exotic order parameter inherent in the localized electron orbitals that cannot be primarily captured by these three fundamental quantities. This order parameter is described as the electric toroidal multipoles connecting different total angular momenta under the spin-orbit coupling. The corresponding microscopic physical quantity is the spin current tensor on an atomic scale, which induces spin-derived electric polarization and the chirality of the Dirac equation. We stress that the chirality intrinsic to the elementary particle is the essence of electric toroidal multipoles. These findings link microscopic spin currents and chirality in the Dirac theory to the concept of multipoles and provide a new perspective for quantum states of matter. © 2022, CC BY-NC-SA.

关键词： Chirality

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Unravelling Exothermic Reaction Dynamics in Polyurethane Polymerization: A Thermo-Kinetic Simulation Approach

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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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CuO NWs boosted triboelectric microfluidic nanosensor functionalized by collagen-protein interactions for real-time platelet count monitoring

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Chemical engineering Journal 2024年 490卷

作者： Lin, Jia-Cheng Kaswan, Kuldeep Chatterjee, Subhodeep Wu, Yu-Wen Kumar Sharma, Manish Ranjan, Ashok Roy Barman, Snigdha Lin, Yu-Zih Burnouf, Thierry Boireau, Wilfrid Lu, Ming-Yen Tu, Yong-Kwang Su, I-Chang Wu, Ping-Hsiu Lin, Zong-Hong Fan, Yu-Jui School of Biomedical Engineering Taipei Medical University Taipei11031 Taiwan Taipei Neuroscience Institute Taipei Medical University Taipei11031 Taiwan Department of Biomedical Engineering National Taiwan University Taipei11031 Taiwan International Intercollegiate PhD Program National Tsing Hua University Hsinchu30013 Taiwan Department of Power Mechanical Engineering National Tsing Hua University Hsinchu30013 Taiwan Graduate Institute of Biomedical Materials and Tissue Engineering Taipei Medical University Taipei11031 Taiwan Department of Material Science and Engineering National Tsing Hua University Hsinchu30013 Taiwan Institute of Biomedical Engineering National Tsing Hua University Hsinchu30013 Taiwan International PhD Program in Biomedical Engineering Taipei Medical University Taipei11031 Taiwan Université de Franche-Comté CNRS Institut FEMTO-ST BesançonF-25030 France Department of Neurosurgery Shuang Ho Hospital Taipei Medical University New Taipei City23561 Taiwan Department of Surgery School of Medicine College of Medicine Taipei Medical University Taipei11031 Taiwan Department of Radiology School of Medicine College of Medicine Taipei Medical University Taipei11031 Taiwan Department of Radiation Oncology Taipei Medical University Hospital Taipei11031 Taiwan Center for Precision Health and Quantitative Sciences Taipei Medical University Hospital Taipei 11031 Taiwan

Blood platelet count significantly affects the development of severe conditions like myocardial infarction, peripheral arterial ischemia, respiratory compromise, stroke, diabetes, coronavirus disease 2019 (COVID-19), along with chemotherapy patients and those suffering cardiovascular diseases (CVDs). These conditions necessitate frequent monitoring of platelet counts to guide diagnostic and therapeutic decisions. However, existing techniques are relatively time-consuming, lack of accuracy and require precise operation. The emergence of these severe diseases underscored the need to develop advanced platelet count-monitoring techniques which are rapid, highly precise, and conveniently portable for point-of-care applications. In this study, we emphasized the development of a triboelectric microfluidic nanosensor (TMNS) for platelet quantification through the assessment of flow resistance. The functionality of TMNS device is based on immobilization of platelets on a collagen layer coated inside a microfluidic channel. The triboelectric voltage output is measured as a detection signal of the flow resistance and is enhanced by incorporating high surface area copper oxide nanowires (CuO NWs) on the interior of copper tubes. These copper tubes serve as terminal electrodes and for flow guiding. The flow resistance of plasma solutions is elevated when the platelet concentration increases due to heightened adherence of platelets onto the collagen layer. Variations in flow resistance induce alterations in contact electrification, causing changes in output voltage at load terminals. Fine-tuning of the TMNS device was achieved by optimizing the channel width and length, flowing liquid viscosity, and voltage measurement technique. Platelet quantification sensing data were acquired through the combination of platelet-rich plasma (PRP) and platelet-poor plasma (PPP) solutions. The described device exhibits promising capabilities for platelet-count monitoring in whole-blood samples c

关键词： Copper oxides

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Efficient Power Transfer via Induced Virtual Critical Coupling in an Overcoupled Silicon Nitride Microresonator

Efficient Power Transfer via Induced Virtual Critical Coupli...

引用

Conference on Lasers and Electro-Optics (CLEO)

作者： Jakob Hinney Seunghwi Kim Graydon J. K. Flatt Ipshita Datta Andrea Alù Michal Lipson Department of Electrical Engineering Columbia University New York NY USA Photonics Initiative Advanced Science Research Center City University of New York New York NY USA Department of Applied Physics and Applied Mathematics Columbia University New York NY USA Physics Program Graduate Center City University of New York New York NY USA

We induce virtual critical coupling in an overcoupled photonic microresonator using complex-frequency pulses. We observe efficient cavity storage as an incident pulse of time constant 138 ps suppresses the resonant tr... 详细信息

ISBN: (纸本)9781957171258

关键词： Continuous wave operation Coupled mode theory Electrooptical modulators Optical resonators Pulse shaping Silicon nitride

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Development of high on/off current ratio in p-type copper oxide thin-film transistors with a back-end-of-line compatible process

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Journal of Vacuum science and Technology A: Vacuum, Surfaces and Films 2024年第5期42卷

作者： Kuo, Chi-Yuan Lin, Wei-Chen Lo, Tsung-Tien Shen, Ching-Hsuan Shen, Ming-Yu Lee, Chia-Chan Lin, Chi-Ping Lin, Yuang-Ming Huang, Haw-Tyng Yeh, Po-Chun Chen, Hsin-Chu Wu, Chih-I Graduate Institute of Photonics and Optoelectronic Department of Electrical Engineering National Taiwan University Taipei106 Taiwan Program of Quantum Technology and Advanced Material College of Science National Tsing Hua University Hsinchu300 Taiwan Institute of Innovative Semiconductor Manufacturing National Sun Yat-sen University Kaohsiung804 Taiwan Institute of Advanced Semiconductor Packaging and Testing National Sun Yat-sen University Kaohsiung804 Taiwan Department of Materials Science and Engineering National Taiwan University Taipei106 Taiwan Electronic and Optoelectronic System Research Laboratories Industrial Technology Research Institute Hsinchu300 Taiwan

The objective of this study is to develop an efficient process to synthesize wafer scale p-type cuprous oxide (Cu2O) with the back-end-of-line (BEOL) compatible process (2/Si substrates followed by rapid thermal oxidation to oxidize it into large-area, uniform Cu2O. Bottom-gate Cu2O thin-film transistors (TFTs) were fabricated as gate dielectric on 100 nm thermal oxide. The results of the ID-VG curve demonstrate that we have successfully fabricated BEOL-compatible p-type Cu2O TFTs. The drain-off current can be achieved to 0.1 pA, with the highest on/off ratio reaching up to 6 orders. Significantly, the TFT with an on/off ratio of 106 is sufficient to meet the requirements for digital circuit applications, including logic circuits, and the BEOL-compatible process (2O TFTs. © 2024 Author(s).

关键词： Thin film transistors

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Influence of the Cooling Rate on the Solidification Path and Microstructure of a Alcocrfeni2.1

SSRN

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SSRN 2023年

作者： Oliveira, Pedro Henrique Fernandes Mancilha, Pedro Henrique Siqueira Reyes, Rodrigo André Valenzuela de Gouveia, Guilherme Lisboa Bolfarini, Claudemiro Spinelli, José Eduardo Coury, Francisco Gil Department of Materials Engineering Federal University of São Carlos Rod. Washington Luís Km 235 SP São CarlosCEP 13565-905 Brazil Federal University of São Carlos Graduate Program in Materials Science and Engineering Rod. Washington Luís Km 235 SP São CarlosCEP 13565-905 Brazil

The AlCoCrFeNi2.1 alloy is a promising eutectic high entropy alloy which may act as an in-situ composite, showing a trade-off between mechanical properties and ductility. Controlling the microstructure formation is crucial for achieving the best balance since it is closely related to the cooling rates during solidification. Hence, the present study determined the relationship between different cooling rates and the formed microstructures. As such, the AlCoCrFeNi2.1 alloy was subjected to a directional solidification process so that samples solidified at different cooling rates could be generated. The examined samples corresponded to a range from 1 to 6 °C/s, which resulted in microstructures composed of primary dendrites and uncoupled eutectic, with varying secondary dendritic spacings from 18 to 54 mm and eutectic spacings from 4.5 to 10 mm. . The use of CALPHAD, XRD, SEM-EDS, and EBSD phase mapping enabled to determine that the primary FCC dendrites formed in all samples enveloped by the FCC+B2 eutectic. Moreover, the solidification cooling rate affected both dendritic (primary phase) and eutectic length-scales. Finally, the solidification sequence path was able to be changed, and the primary FCC dendrites were also able to form, due to the non-equilibrium nature of the solidification process, which imposed particular segregation and growth conditions. © 2023, The Authors. All rights reserved.

关键词： Solidification

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