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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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A comparative study of the structural and optoelectronic properties of Al- and Ga-doped ZnO films deposited by atmospheric pressure plasma jet

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Journal of Alloys and Compounds 2025年 1031卷

作者： Chou, Chih-Yun Chiu, Po-Han Chao, Yin-Chun Yen, Hung-Wei Juang, Jia-Yang Program in Nanoengineering and Nanoscience Graduate School of Advanced Technology National Taiwan University Taipei106319 Taiwan Department of Materials Science and Engineering National Taiwan University Taipei106319 Taiwan Department of Mechanical Engineering National Taiwan University Taipei106319 Taiwan

The high cost of gallium has driven interest in aluminum-doped zinc oxide (AZO) as a cost-effective alternative to gallium-doped zinc oxide (GZO). While prior studies have primarily focused on sputtering methods to compare AZO and GZO, research on non-sputtering techniques remains limited. Our previous works demonstrated favorable optoelectronic properties in GZO films deposited via atmospheric pressure plasma jet (APPJ);however, APPJ-deposited AZO has yet to be explored. In this study, we compare AZO and GZO thin films fabricated by APPJ under ambient conditions. We find that the deposition rate of AZO is approximately twice that of GZO under the same processing parameters, due to differences in droplet size from the ultrasonic generator. By adjusting precursor delivery and working distance (the nozzle-to-substrate gap), we can tune film thickness, morphology, and optoelectronic properties, showcasing APPJ's versatility over sputtering. Despite similar precursor concentrations and film thickness, AZO films exhibit lower carrier concentration (∼1 ×1020 cm–3) and mobility (∼7.5 cm2/Vs) than GZO (∼8 ×1020 cm–3 and ∼15 cm²/Vs), attributed to reduced aluminum incorporation (∼0.4 at% vs. ∼2.2 at% in GZO). Reducing the working distance from 2 mm to 1.5 mm improves both films’ structural integrity and optoelectronic performance (figure of merit increases by 140 % for GZO and 100 % for AZO). However, AZO remains inferior to GZO, highlighting the need for further optimization. © 2025 Elsevier B.V.

关键词： Transparent conducting oxides

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Two-dimensional perovskites with maximum symmetry enable exciton diffusion length exceeding 2 micrometers

arXiv

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arXiv 2025年

作者： Hou, Jin Fletcher, Jared Hall, Siedah J. Zhang, Hao Zacharias, Marios Volonakis, George Welton, Claire Mandani, Faiz Metcalf, Isaac Sun, Shuo Zhang, Bo Guo, Yinsheng Reddy, G.N. Manjunatha Katan, Claudine Even, Jacky Sfeir, Matthew Y. Kanatzidis, Mercouri G. Mohite, Aditya D. Department of Materials Science and NanoEngineering Rice University HoustonTX77005 United States Department of Chemistry Department of Materials Science and Engineering Northwestern University EvanstonIL60208 United States Photonics Initiative Advanced Science Research Center City University of New York New York10031 United States Department of Physics The Graduate Center City University of New York New York10016 United States Department of Chemical and Biomolecular Engineering Rice University HoustonTX77005 United States Applied Physics Graduate Program Smalley‐Curl Institute Rice University HoustonTX77005 United States Univ Rennes INSA Rennes CNRS Institut FOTON UMR 6082 Rennes35708 France UMR 6226 RennesF-35000 France University of Lille CNRS Centrale Lille Institute Univ. Artois UMR 8181−UCCS− Unité de Catalyse et Chimie du Solide LilleF-59000 France Department of Chemistry University of Nebraska-Lincoln LincolnNE68588 United States

Realizing semiconductors with high symmetry of their crystallographic structures has been a virtue of inorganic materials and has resulted in novel physical behaviors. In contrast, hybrid (organic and inorganic) crystals such as two-dimensional metal halide perovskites exhibit much lower crystal symmetry due to in-plane or out-of-plane octahedral distortions. Despite their amazing ability for photoinduced light emission at room temperature, the Achilles' heel of this attractive class of 2D materials for optoelectronics remains the poor control and lack of performance for charge carrier transport. Inspired by the tremendous charge carrier properties of the 3D cubic perovskite phase (α) of FAPbI3 and combining the use of the appropriate cage cation, the spacer molecule and the temperature and rate of crystallization, we report a new series of FA-based layered two-dimensional perovskites that exhibits the highest theoretically predicted symmetry with a tetragonal P4/mmm space group, resulting in no octahedral distortion in both in-plane and out-of-plane directions. These 2D perovskites present the shortest interlayer distances (4 Å), which results in systematically lower bandgaps (1.7 to 1.8 eV). Finally, the absence of octahedral distortions, results in an exciton diffusion length of 2.5 µm, and a diffusivity of 4.4 cm2s-1, both of which are an order of magnitude larger compared to previously reported 2D perovskites and on par with monolayer transition metal dichalcogenides. © 2025, CC BY.

关键词： Charge carriers

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Braiding fractional quantum Hall quasiholes on a superconducting quantum processor

arXiv

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arXiv 2023年

作者： Kirmani, Ammar Wang, Derek S. Ghaemi, Pouyan Rahmani, Armin Physics Department City College of the City University of New York NY10031 United States IBM Quantum IBM T.J. Watson Research Center Yorktown Heights10598 United States Physics Program Graduate Center of City University of New York NY10031 United States Department of Physics and Astronomy and Advanced Materials Science and Engineering Center Western Washington University BellinghamWA98225 United States

Direct experimental detection of anyonic exchange statistics in fractional quantum Hall systems by braiding the excitations and measuring the wave-function phase is an enormous challenge. Here, we use a small, noisy quantum computer to emulate direct braiding within the framework of a simplified model applicable to a thin cylinder geometry and measure the topological phase. Our algorithm first prepares the ground state with two quasiholes. It then applies a unitary operation controlled by an ancilla, corresponding to a sequence of adiabatic evolutions that take one quasihole around the other. We finally extract the phase of the wave function from measuring the ancilla with a compound error mitigation strategy. Our results open a new avenue for studying braiding statistics in fractional Hall states. Copyright © 2023, The Authors. All rights reserved.

关键词： Wave functions

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Non-linear optics at twist interfaces in h-BN/SiC heterostructures

arXiv

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arXiv 2023年

作者： Biswas, Abhijit Xu, Rui Alvarez, Gustavo A. Zhang, Jin Christiansen-Salameh, Joyce Puthirath, Anand B. Burns, Kory Hachtel, Jordan A. Li, Tao Iyengar, Sathvik Ajay Gray, Tia Li, Chenxi Zhang, Xiang Kannan, Harikishan Elkins, Jacob Pieshkov, Tymofii S. Vajtai, Robert Birdwell, A. Glen Neupane, Mahesh R. Garratt, Elias J. Ivanov, Tony Pate, Bradford B. Zhao, Yuji Zhu, Hanyu Tian, Zhiting Rubio, Angel Ajayan, Pulickel M. Department of Materials Science and Nanoengineering Rice University HoustonTX77005 United States Sibley School of Mechanical and Aerospace Engineering Cornell University IthacaNY14853 United States Max Planck Institute for the Structure and Dynamics of Matter Center for Free-Electron Laser Science Luruper Chaussee 149 22761 Germany Department of Materials Science & Engineering University of Virginia CharlottesvilleVA22904 United States Center for Nanophase Materials Sciences Oak Ridge National Laboratory Oak RidgeTN37831 United States Department of Electrical and Computer Engineering Rice University HoustonTX77005 United States DEVCOM Army Research Laboratory RF Devices and Circuits AdelphiMD20783 United States Chemistry Division Naval Research Laboratory WashingtonDC20375 United States Applied Physics Graduate Program Smalley-Curl Institute Rice University HoustonTX77005 United States Flatiron Institute New YorkNY10010 United States

Understanding the emergent electronic structure in twisted atomically thin layers has led to the exciting field of twistronics. However, practical applications of such systems are challenging since the specific angular correlations between the layers must be precisely controlled and the layers have to be single crystalline with uniform atomic ordering. Here, we suggest an alternative, simple and scalable approach where nanocrystalline two-dimensional (2D) film on three-dimensional (3D) substrates yield twisted-interface-dependent properties. Ultrawidebandgap hexagonal boron nitride (h-BN) thin films are directly grown on high in-plane lattice mismatched wide-bandgap silicon carbide (4H-SiC) substrates to explore the twist-dependent structure-property correlations. Concurrently, nanocrystalline h-BN thin film shows strong nonlinear second-harmonic generation and ultra-low cross-plane thermal conductivity at room temperature, which are attributed to the twisted domain edges between van der Waals stacked nanocrystals with random in-plane orientations. First-principles calculations based on time-dependent density functional theory manifest strong even-order optical nonlinearity in twisted h-BN layers. Our work unveils that directly deposited 2D nanocrystalline thin film on 3D substrates could provide easily accessible twist-interfaces, therefore enabling a simple and scalable approach to utilize the 2D-twistronics integrated in 3D material devices for next-generation nanotechnology. © 2023, CC BY.

关键词： Harmonic generation

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Cover Feature: Mechanical Bond Induced Enhancement and Purification of Pyrene Emission in the Solid State (Chem. Eur. J. 42/2024)

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Chemistry – A European Journal 2024年第42期30卷

作者： Shu Zhang Ru Zhou Ningjin Zhang Yi An Zhiyang Liu Xu-Man Chen Quan Li Institute of Advanced Materials and School of Chemistry and Chemical Engineering Southeast University Nanjing 211189 China Instrumental Analytical Centre Shanghai Jiao Tong University Shanghai 201100 China Materials Science Graduate Program Kent State University Kent OH 44242 USA

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Magnetism and magnetocaloric properties of Co1−xMnxCr2O4

arXiv

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arXiv 2023年

作者： Cooley, Joya A. Dairaghi, Gregor Moore, Guy C. Horton, Matthew K. Schueller, Emily C. Persson, Kristin A. Seshadri, Ram Department of Chemistry and Biochemistry California State University FullertonCA92834 United States Department of Physics Carleton College NorthfieldMN55057 United States Applied Physics Graduate Program Northwestern University EvanstonIL60208 United States Department of Materials Science and Engineering University of California Berkeley BerkeleyCA94720 United States Materials Science Division Lawrence Berkeley National Laboratory BerkeleyCA94720 United States Materials Research Laboratory University of California Santa BarbaraCA93106 United States Materials Department University of California Santa BarbaraCA93106 United States Molecular Foundry Lawrence Berkeley National Laboratory BerkeleyCA94720 United States Department of Chemistry and Biochemistry University of California Santa BarbaraCA93106 United States

Co1−xMnxCr2O4 crystallizes as a normal spinel in the cubic Fd3m space group, and the end members have been reported to display a region of collinear ferrimagnetism as well as a low-temperature spin-spiral state with variable coherence lengths from 3 nm to 10 nm in polycrystalline samples. Here, we present the synthesis of the entire solid solution, and data showing that the ferrimagnetic ordering temperature as well as the spin-spiral lock-in temperature are tunable with the Co/Mn ratio. The peak magnetocaloric entropy change was determined to be ∆SM = −5.63 J kg −1K −1 in an applied magnetic field change of ∆H = 0 T to 5 T for the Mn end-member at the ferrimagnetic ordering temperature. Using density functional theory (DFT), we explore the shortcomings of the magnetic deformation proxy to identify trends in ∆SM across composition in this spinel system, and explore future extensions of theory to address these discrepancies. Copyright © 2023, The Authors. All rights reserved.

关键词： Temperature

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Unraveling the bioenergy production and electron transport characteristics of processed Rheum palmatum L. for antiviral drug development

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Industrial Crops and Products 2023年第1期195卷

作者： Tsai, Po-Wei Hsieh, Cheng-Yang Ting, Jasmine U. Rogio, Kristian Gil G. Lee, Chia-Jung De Castro-Cruz, Kathlia A. Ciou, Yi-Ru Lien, Tzu-Kuan Yang, Ling-Ling Hsueh, Chung-Chuan Chen, Bor-Yann Department of Medical Science Industries College of Health Sciences Chang Jung Christian University Tainan711 Taiwan Ph.D. Program in Clinical Drug Development of Herbal Medicine College of Pharmacy Taipei Medical University Taipei110 Taiwan Department of Chemistry College of Science De La Salle University Metro Manila1004 Philippines School of Chemical Biological and Materials Engineering and Sciences Mapúa University Metro Manila1002 Philippines Graduate Institute of Pharmacognosy College of Pharmacy Taipei Medical University Taipei110 Taiwan Traditional Herbal Medicine Research Center Taipei Medical University Hospital Taipei110 Taiwan Department of Chemical and Materials Engineering National I-Lan University I-Lan260 Taiwan American College of Acupuncture & Oriental Medicine HoustonTX77063 United States

To bridge western and traditional Chinese medicine, research in Chinese medicinal herbs has become an increasing trend for discovering new effective antiviral drugs. In addition, this pioneer study disclosed that synergistic interactions of electron-mediating contents in herbal medicines through electrochemical catalysis of electron shuttles could trigger effective disease treatment via electron transport stimulation as the platform of microbial fuel cells (MFCs) indicated. Hence, this study first attempted to decipher the bioenergy-assisted action of R. palmatum L. for antiviral assessment. Several processing methods can be performed to maximize phytoconstituent extraction and efficiency that can influence the chemical profile and bioactivity of herbal samples. To generate a comparative analysis, R. palmatum L. roots are subjected to several processing methods and are evaluated through phytochemical screening, antioxidant activity, high-performance liquid chromatography analysis, and dual-chambered-MFCs for bioenergy production. Molecular docking analysis of marker substances was also employed to establish the potential of R. palmatum L. for antiviral drug development. Ethanol extracts are revealed to be toxic for MFCs despite having increased phenolic compounds. Overall, vinegar-processed Rheum palmatum water extracts exhibited the highest bioenergy-stimulating capabilities and antioxidant activity. Furthermore, rhein from the same extract was found to exhibit strong binding affinities towards Flaviviridate viruses and can potentially inhibit NS5B polymerase from the Hepatitis C Virus. This study clearly suggests the potential of R. palmatum L. roots as a promising herb for antiviral drug development. This work also provided a novel protocol for prescreening candidate species for antiviral drug development. © 2023 Elsevier B.V.

关键词： Extraction

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Polarization entanglement enabled by orthogonally stacked van der Waals NbOCl2 crystals

arXiv

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arXiv 2024年

作者： Guo, Qiangbing Wu, Yun-Kun Zhang, Di Zhang, Qiuhong Guo, Guang-Can Alù, Andrea Ren, Xi-Feng Qiu, Cheng-Wei Department of Electrical and Computer Engineering National University of Singapore Singapore Singapore Centre for Advanced 2D Materials Graphene Research Centre National University of Singapore Singapore Singapore CAS Key Laboratory of Quantum Information CAS Synergetic Innovation Center of Quantum Information & Quantum Physics University of Science and Technology of China Hefei China Hefei National Laboratory University of Science and Technology of China Hefei China Photonics Initiative Advanced Science Research Center City University of New York New York United States Physics Program Graduate Center City University of New York New York United States The Key Laboratory of Weak-Light Nonlinear Photonics Ministry of Education School of Physics TEDA Applied Physics Institute Nankai University Tianjin China School of Chemistry and Materials Science Hangzhou Institute for Advanced Study University of Chinese Academy of Sciences Hangzhou China

Polarization entanglement holds significant importance for photonic quantum technologies. Recently emerging subwavelength nonlinear quantum light sources, e.g., GaP and LiNbO3 thin films, benefiting from the relaxed phase-matching constraints and volume confinement, has shown intriguing properties, such as high-dimensional hyperentanglement and robust entanglement anti-degradation. Van der Waals (vdW) NbOCl2 crystal, renowned for its superior optical nonlinearities, has emerged as one of ideal candidates for ultrathin quantum light sources [Nature 613, 53 (2023)]. However, polarization-entanglement is inaccessible in NbOCl2 crystal due to its unfavorable nonlinear susceptibility tensor. Here, by leveraging the twist-stacking degree of freedom inherently in vdW systems, we showcase the preparation of tunable polarization entanglement and quantum Bell states. Our work not only provides a new and tunable polarization-entangled vdW photon-pair source, but also introduces a new knob in engineering the entanglement state of quantum light at the nanoscale. © 2024, CC BY-NC-ND.

关键词： Van der Waals forces

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Flash Sintering with Concurrent Crystallization of Li 1.5Al 0.5Ge 1.5(PO 4) 3 Glass

SSRN

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SSRN 2022年

作者： Campos, João V. Lavagnini, Isabela Reis Zallocco, Vinicius Martins Ferreira, Eduardo B. de Jesus Agnolon Pallone, Eliria Maria Rodrigues, Ana Candida Martins Graduate Program in Materials Science and Engineering Federal University of São Carlos SP São Carlos13635-905 Brazil Department of Materials Engineering Federal University of São Carlos SP São Carlos13635-905 Brazil Center for Research Technology and Education of Vitreous Materials CeRTEV FAPESP LaMaV DEMa/UFSCar SP São Carlos13635-905 Brazil Department of Biosystem Engineering University of São Paulo USP Av. Duque de Caxias Norte 225 SP Pirassununga13635-900 Brazil Postgraduate Programme in Materials Science and Engineering University of São Paulo USP FZEA Av. Duque de Caxias Norte 225 Pirassununga13635-900 Brazil Department of Materials Engineering São Carlos School of Engineering University of São Paulo USP SP São Carlos13566-590 Brazil

Single-phased Li1.5Al0.5Ge1.5(PO4)3NaSICON (Na superionic conductor) glass-ceramic is obtained via a new route using flash-sinter crystallization . Green pellets of glass powder are sinter-crystallized in a few seconds. Our results suggest that controlling the current rise during the flash event is needed to avoid overheating that could cause the melting of the samples. A processing map for the flash sinter-crystallization of Li1.5Al0.5Ge1.5(PO4)3 is developed and presented based on the current density and holding time at the steady-state. The samples fabricated by flash sinter-crystallization are compared with conventionally heated ones. Using this novel technique, single-phase glass-ceramics were obtained with total ionic conductivity at room temperature surpassing those prepared by conventional heating (2.26 10-4S cm-1 and 1.36 10-4S cm-1, respectively). © 2022, The Authors. All rights reserved.

关键词： Solid electrolytes

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