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Electronic and Optical Excitations in van der Waals materials from a Non-Empirical Wannier-Localized Optimally-Tuned Screened Range-Separated Hybrid Functional

arXiv

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arXiv 2024年

作者： Camarasa-Gómez, María Gant, Stephen E. Ohad, Guy Neaton, Jeffrey B. Ramasubramaniam, Ashwin Kronik, Leeor Department of Molecular Chemistry and Materials Science Weizmann Institute of Science Rehovoth7610001 Israel Department of Physics University of California BerkeleyCA94720 United States Materials Sciences Division Lawrence Berkeley National Laboratory BerkeleyCA94720 United States Kavli Energy NanoSciences Institute at Berkeley University of California BerkeleyCA94720 United States Department of Mechanical and Industrial Engineering University of Massachusetts Amherst AmherstMA01003 United States Materials Science and Engineering Graduate Program University of Massachusetts AmherstMA01003 United States

Accurate prediction of electronic and optical excitations in van der Waals (vdW) materials is a long-standing challenge for density functional theory. The recently proposed Wannier-localized optimally-tuned screened range-separated hybrid (WOT-SRSH) functional has proven successful in non-empirical determination of electronic band gaps and optical absorption spectra for various covalent and ionic crystals. However, for vdW materials the tuning of the material- and structure-dependent functional parameters has, until now, only been attained semi-empirically. Here, we present a non-empirical WOT-SRSH approach applicable to vdW materials, with the optimal functional parameters transferable between monolayer and bulk. We apply this methodology to prototypical vdW materials: black phosphrous, moldybdenum disulfide, and hexagonal boron nitride (in the latter case including zero-point renormalization). We show that the WOT-SRSH approach consistently achieves accuracy levels comparable to experiments and ab initio many-body perturbation theory (MBPT) calculations for band structures and optical absorption spectra, both on its own and as an optimal starting point for MBPT calculations. Copyright © 2024, The Authors. All rights reserved.

关键词： Energy gap

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Investigation of manufacturing conditions of single roll rapidly solidified ribbon for anode materials of magnesium rechargeable batteries

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Keikinzoku/Journal of Japan Institute of Light Metals 2023年第11期73卷 537-544页

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

Magnesium rechargeable batteries are attracting attention as next-generation rechargeable batteries because of their resource abundance, cost, safety, and high electrical capacity per volume compared to conventional lithium-ion rechargeable batteries. Our joint research team focused not only on the electrochemically active magnesium composition of ribbon for the negative electrode materials of magnesium rechargeable batteries but also on the production process, focused on the single roll type liquid quenching and rapid solidification method, which can be produced at a lower cost. In this study, the optimal processing conditions were examined by comparing CAE analysis with ribbon actually manufactured, with the aim of further improving manufacturing conditions using the same method, such as length discontinuities, thickness, and surface properties of ribbon. We specifically various process parameters such as injection pressure and roll peripheral speed for evaluation. As a result, several linear cracks were observed on the surface of the ribbon as the peripheral speed increased and as the Gap became wider, and the surface properties tended to deteriorate. Also, It was found that the dominant factor in the length of the ribbon was the peripheral speed. As the peripheral speed increased, the length of the ribbon tended to increase. © 2023 Japan Institute of Light Metals. All rights reserved.

关键词： Surface properties

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MOF-catalyzed hydroxyalkylation-alkylation reaction for the controlled synthesis of furan oligomers

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Applied Catalysis A: General 2024年 669卷

作者： Atayde, Eduardo C. Matsagar, Babasaheb M. Wang, Yu-Cheng Wu, Kevin C.-W. Molecular Science and Technology Program Taiwan International Graduate Program Academia Sinica No. 128 Sec. 2 Academia Road Taipei11529 Taiwan Department of Chemistry National Tsing Hua University No. 101 Sec. 2 Kuang-Fu Road Hsinchu30013 Taiwan Department of Chemical Engineering National Taiwan University No. 1 Sec. 2 Roosevelt Road Taipei10617 Taiwan Department of Chemical Engineering and Materials Science Yuan Ze University Taoyuan Chung-Li Taiwan

Hydroxyalkylation-alkylation (HAA) reaction is a type of C-C coupling technique utilized in the production of furan oligomers, which are potential biofuel precursors. In this study, we present the first application of an acidic MOF, Sulfated MOF-808, in catalyzing the HAA reactions of a series of furan oligomers with high yield and selectivity. Specifically, we focused on the optimization of the HAA between 5-methylfurfural (5-MFUR) and 2-methylfuran (2-MF) by varying different reaction conditions, which afforded a quantitative yield reaching 97% while preventing the self-condensation of 2-MF. The catalyst was also found to be recyclable and can be reused without significant loss in its activity. Lastly, we extended the substrate scope to include benzene-based electrophiles, thereby further proving the versatility of the Sulfated MOF-808 catalyst in the HAA reactions of a variety of starting materials. © 2023 Elsevier B.V.

关键词： Catalysis

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Top-Down Fabrication of Diamond Nanostructures

SSRN

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SSRN 2024年

作者： Biswas, Abhijit Li, Chenxi Pieshkov, Tymofii Mei, Zhaobo Xu, Mingfei Li, Tao Murukeshan, Jishnu Vajtai, Robert Zhao, Yuji Ajayan, Pulickel M. Department of Materials Science and NanoEngineering Rice University HoustonTX77005 United States Applied Physics Graduate Program Smalley-Curl Institute Rice University HoustonTX77005 United States Department of Electrical and Computer Engineering Rice University HoustonTX77005 United States

Diamond nanostructures can have exciting applications in electronics and thermal management, but their controlled fabrication can be challenging. Here, we present a top-down approach for the fabrication of diamond nanorod (DNR) clusters, via use of metal masks (Al, Ag, Au, and Cr) and reactive-ion etching (RIE). Prolonged RIE on Ag and Cr masks yields distinct etching profiles, and DNR clusters are selectively formed from Ag masks, with individual nanorods having dimensions of ~100 nm diameter and ~1.5 µm length. Detailed electron microscopy shows thin layer of amorphous carbon (a-C) around single crystalline DNR cores. Chemical analyses also show presence of oxygen on the surface of the DNRs. Fabrication of the DNR clusters with scalable top-down approach could lead to new nanodiamond-based applications. © 2024, The Authors. All rights reserved.

关键词： Nanorods

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Neural Network for Classification of Mns Microinclusions in Steels

SSRN

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SSRN 2023年

作者： de Oliveira Filho, Marcos Fernando Amelio Briquet Caradec, Pierre D. Calsaverini, Rafael Spinelli, José Eduardo Ishikawa, Tomaz Toshimi Graduate Program in Materials Science and Engineering UFSCar SP São Carlos13565-905 Brazil Villares Metals S/A Sumaré SP São Paulo13178-902 Brazil Nubank SP São Paulo05409-000 Brazil Department of Materials Engineering UFSCar SP São Carlos13565-905 Brazil

The influence of MnS inclusions on steel properties is highly noticeable. Manual inclusions classification methods are the most used in laboratories and metallurgical sector industries because of their low cost, while automatic methods have high operating costs, which makes their use more restrict. Neural network models, on the other hand, are extremely advantageous for several applications. The present study is motivated by the use of a neural network model for classifying inclusions in steels. The aim is to achieve the highest possible accuracy in classifying the MnS inclusions severities (0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0, 3.5, 4.0, and 4.5) using optical images captured from steel specimens. The results have showed that the classification of MnS severities was very sensitive to the database number of images. A 98% training accuracy was obtained by increasing the number of images from 3,156 to 4,136, mostly adding images for some severity levels. However, validation and test results were not satisfactory. As such, a severity re-categorization of the database was able to enhance the true positive values, with an error of 8%. In general, the neural network represented speed in decision making, proving to be a potential tool for classifying steel inclusions. © 2023, The Authors. All rights reserved.

关键词： Operating costs

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Fucoxanthin induces human melanoma cytotoxicity by thwarting the JAK2/STAT3/BCL-xL signaling axis

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Environmental Toxicology 2024年第6期39卷 3356-3366页

作者： Kuo, Min-Yung Dai, Wen-Chyi Chang, Jie-Li Chang, Jo-Shu Lee, Tse-Min Chang, Chia-Che Pediatric Surgery Division Department of Surgery Tungs' Taichung MetroHarbor Hospital Taichung Taiwan Doctoral Program in Biotechnology Industrial Innovation and Management National Chung Hsing University Taichung Taiwan Taichung Municipal Taichung First Senior High School Taichung Taiwan Department of Chemical and Materials Engineering Research Center for Smart Sustainable Circular Economy Tunghai University Taichung Taiwan Department of Life Sciences National Chung Hsing University Taichung Taiwan Department of Marine Biotechnology and Resources National Sun Yat-sen University Kaohsiung Taiwan Graduate Institute of Biomedical Sciences Master Program in Precision Health Doctoral Program in Translational Medicine Rong Hsing Research Center for Translational Medicine The iEGG and Animal Biotechnology Research Center National Chung Hsing University Taichung Taiwan Department of Medical Laboratory Science and Biotechnology Asia University Taichung Taiwan Department of Medical Research China Medical University Hospital Taichung Taiwan Traditional Herbal Medicine Research Center Taipei Medical University Hospital Taipei Taiwan

Melanoma is the most lethal skin malignancy. Fucoxanthin is a marine carotenoid with significant anticancer activities. Intriguingly, Fucoxanthin's impact on human melanoma remains elusive. Signal Transducer and Activator of Transcription 3 (STAT3) represents a promising target in cancer therapy due to its persistent activation in various cancers, including melanoma. Herein, we revealed that Fucoxanthin is cytotoxic to human melanoma cell lines A2758 and A375 while showing limited cytotoxicity to normal human melanocytes. Apoptosis is a primary reason for Fucoxanthin's melanoma cytotoxicity, as the pan-caspase inhibitor z-VAD-fmk drastically abrogated Fucoxanthin-elicited clonogenicity blockage. Besides, Fucoxanthin downregulated tyrosine 705-phosphorylated STAT3 (p-STAT3 (Y705)), either inherently present in melanoma cells or inducible by interleukin 6 (IL-6) stimulation. Notably, ectopic expression of STAT3-C, a dominant-active STAT3 mutant, abolished Fucoxanthin-elicited melanoma cell apoptosis and clonogenicity inhibition, supporting the pivotal role of STAT3 blockage in Fucoxanthin's melanoma cytotoxicity. Moreover, Fucoxanthin lowered BCL-xL levels by blocking STAT3 activation, while ectopic BCL-xL expression rescued melanoma cells from Fucoxanthin-induced killing. Lastly, Fucoxanthin was found to diminish the levels of JAK2 with dual phosphorylation at tyrosine residues 1007 and 1008 in melanoma cells, suggesting that Fucoxanthin impairs STAT3 signaling by blocking JAK2 activation. Collectively, we present the first evidence that Fucoxanthin is cytotoxic selectively against human melanoma cells while sparing normal melanocytes. Mechanistically, Fucoxanthin targets the JAK2/STAT3/BCL-xL antiapoptotic axis to provoke melanoma cell death. This discovery implicates the potential application of Fucoxanthin as a chemopreventive or therapeutic strategy for melanoma management. © 2024 Wiley Periodicals LLC.

关键词： Carotenoids

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Effect of double coating on microencapsulation of levofloxacin using the particles from gas-saturated solutions process as a controlled-release system

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Discover Chemistry 2025年第1期2卷 1-13页

作者： Sharmin, Tanjina Takeshita, Toshihiro Ouchi, Mikio Yoshida, Koji Znad, Hussein Saptoro, Agus Sarker, Zaidul Islam Irie, Keiichi Satho, Tomomitsu Nioh, Atsushi Masuda, Takaaki Muneyoshi, Yuuki Terayama, Suzuko Mishima, Kenji Department of Chemical Engineering Faculty of Engineering Fukuoka University Fukuoka Japan Research Institute of Composite Materials Fukuoka University Fukuoka Japan Resource Circulation Faculty of Environmental Engineering Fukuoka University Fukuoka Japan Faculty of Sciences Fukuoka University Fukuoka Japan Western Australian School of Mines: Minerals Energy and Chemical Engineering Faculty of Science and Engineering Curtin University Perth Australia Department of Chemical Engineering Faculty of Engineering Curtin Malaysia Graduate School Miri Sarawak Malaysia Department of State Program and Food Science Northern Marianas College Saipan USA Faculty of Pharmaceutical Sciences Fukuoka University Fukuoka Japan Yokohama Research Center Pola Chemical Industries Yokohama Japan

A novel double-coating technique was employed to encapsulate levofloxacin (LVF), a potent antibacterial drug, using the particles from gas-saturated solutions (PGSS) process to achieve extended release. The primary coating utilized glyceryl tristearate (GT), a lipid with a high melting point (72 °C), followed by a secondary coating with trimyristin (TM), a lipid with a lower melting point (52 °C). For comparison, a single-coating approach was also explored, using the biocompatible polymer poly-(ε-caprolactone) (PCL). The resulting particles were characterized for their shape, size, and LVF encapsulation efficiency, with confirmation of LVF entrapment provided by Fourier transform infrared (FTIR) spectroscopy, and X‐ray powder diffraction (XRD) analysis. The particles, with an average diameter of 95.3 ± 16.5 μm, exhibited an encapsulation efficiency of up to 92.1 ± 2.5%. Furthermore, in vitro release studies revealed that the double-coated microcapsules effectively suppressed the initial burst release and provided controlled, extended release of LVF (t30D = 36.3%), demonstrating the efficiency of this encapsulation method for prolonged drug delivery.

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Influence of Temperature and Stress State on the Twip Behavior of 201ln and 316lv Austenitic Stainless Steels

SSRN

引用

SSRN 2022年

作者： Braga, Diogo Pedrino Corrêa, Leonardo Muthi Sordi, Vitor Luiz Rovere, Carlos Alberto Della Cintho, Osvaldo Mitsuyuki Kliauga, Andrea Madeira Federal University of São Carlos Graduate Program in Materials Science and Engineering São Carlos São Paulo Brazil Federal University of São Carlos Graduate Program in Mechanical Engineering São Carlos São Paulo Brazil Federal University of São Carlos Department of Materials Engineering São Carlos São Paulo Brazil State University of Ponta Grossa Department of Materials Engineering Ponta Grossa Paraná Brazil

The present results analyzed deformation behavior under tension and compression of two different austenitic stainless steels: AISI 201LN, with low nickel content and stabilized with Mn and N;and AISI 316LV, stabilized with Ni and with low content of interstitial atoms. Mechanical tests were performed at 10 -3 s -1 and at temperatures varying from -100 to 600 o C to yield comparable values of the stacking fault energy (SFE). The resulting microstructure was analyzed by X-ray diffraction and EBSD. The stress-strain curves were analyzed using the Kocks-Mecking (K-M) approach. For comparable stacking fault energies, temperature enhances the thermal activation effects that led to lower fraction of mechanical twins in the 201LN compared with the 316LV. The crystallographic re-orientation followed the flow rule irrespective of the temperature and deformation mechanism: tension and compression experiments showed the or orientation with the tension axis, respectively. In tension the dislocation storage and recovery factors of the K-M model were larger than in the compression and the amount of stored dislocations and crystallite size reflect these effects. In the compression, the TWIP effect was reduced for the 316LV and suppressed for the 201LN. © 2022, The Authors. All rights reserved.

关键词： Stacking faults

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Gallium Oxide as Photonic Integrated Platforms in the UV-Visible Spectra

Gallium Oxide as Photonic Integrated Platforms in the UV-Vis...

引用

2023 Conference on Lasers and Electro-Optics, CLEO 2023

作者： Zhou, Jingan Zhao, Xuan Xu, Rui Zhang, Xiang Fu, Kai Li, Tao Xu, Mingfei Luo, Shisong He, Ziyi Robinson, Jacob T. Zhu, Hanyu Ajayan, Pulickel M. Zhang, Xiaodong Zhao, Yuji Department of Electrical and Computer Engineering Rice University HoustonTX77005 United States Applied Physics Graduate Program Smalley-Curl Institute Rice University HoustonTX77005 United States Department of Materials Science and NanoEngineering Rice University HoustonTX77005 United States School of Electrical Computer and Energy Engineering Arizona State University TempeAZ85287 United States Nanofabrication facility Suzhou Institute of Nano-Tech and Nano-Bionics Chinese Academy of Sciences Jiangsu Suzhou215123 China

We report the Ga2O3 as photonic integrated platforms and its nonlinear optical effects in the UV-visible spectra. A low propagation loss of 3.7 dB/cm and second-order susceptibility of x(2)=4.89xl03pm/V were obtained.... 详细信息

ISBN: (纸本)9781957171258

关键词： Gallium compounds

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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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