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Unimolecular Reactions of E-Glycolaldehyde Oxide and Its Reactions with One and Two Water Molecules

Research 2024年第1期2023卷 809-824页

作者： Yan Sun Bo Long Donald G.Truhlar Department of Physics Guizhou UniversityGuiyang 550025China College of Materials Science and Engineering Guizhou Minzu UniversityGuiyang 550025China Department of Chemistry Chemical Theory Centerand Supercomputing InstituteUniversity of MinnesotaMinneapolisMN 55455-0431USA

The kinetics of Criegee intermediates are important for atmospheric ***,the quantitative kinetics of Criegee intermediates are still very limited,especially for those with hydroxy ***,we calculate rate constants for the unimolecular reaction of E-glycolaldehyde oxide[E-hydroxyethanal oxide,E-(CH_(2)OH)CHOO],for its reactions with H_(2)O and(H_(2)O)_(2),and for the reaction of the E-(CH_(2)OH)CHOO…H_(2)O complex with H_(2)*** the highest level of electronic structure,we use W3X-L//CCSD(T)-F12a/cc-pVDZ-F12 for the unimolecular reaction and the reaction with water and W3X-L//DF-CCSD(T)-F12b/jun-cc-pVDZ for the reaction with 2 water *** the dynamics,we use a dual-level strategy that combines conventional transition state theory with the highest level of electronic structure and multistructural canonical variational transition state theory with small-curvature tunneling with a validated density functional for the electronic structure.

关键词： structure kinetics molecular

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Trace Determination of Cardiac Troponin I Using a Label-Free Fiber Optical Localized Surface Plasmon Resonance Biosensors

Trace Determination of Cardiac Troponin I Using a Label-Free...

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2024 Laser Applications to Chemical, Security and Environmental Analysis, LACSEA 2024 - Part of Optica Sensing Congress

作者： Chiang, Chang-Yue Chen, Chien-Hsing Wang, Chien-Tsung Wu, Chin-Wei Chiang, Hsing-Yu Graduate School of Engineering Science and Technology Interdisciplinary Program of Engineering National Yunlin University of Science and Technology Yunlin64002 Taiwan Department of Biomechatronics Engineering National Pingtung University of Science and Technology Pingtung91201 Taiwan Department of Chemical & Materials Engineering National Yunlin University of Science and Technology Yunlin64002 Taiwan

ISBN: (纸本)9781957171371

This work proposes a carboxyl-graphene-oxide-based fiber optic localized surface plasmon resonance biosensor which employed anti-Cardiac Troponin I (anti-cTnI) as the recognition element to detect the cTnI-protein in 10 min with a limit of detection (LOD) of 5.8 pM, which meets the acceptable LOD for clinical testing of 0.04 ng/mL. © Optica Publishing Group 2024, © 2024 The Author(s)

关键词： Surface plasmon resonance

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Photoinduced dynamics of Ti2O3

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Physical Review B 2024年第15期110卷 155158页

作者： Kaoru Akimoto Kai Ikeda Taishi Yoshida Kazuya Takasu Tetsuro Izaki Tetsuji Okuda Takuro Katsufuji Department of Physics Graduate School of Science and Engineering Kagami Memorial Research Institute for Materials Science and Technology

The photoinduced dynamics of Ti2O3 with a corundum structure have been investigated by pump-probe optical spectroscopy. It is found that a peak in the optical spectrum corresponding to excitations within Ti-Ti dimers is suppressed when a laser pulse is applied at room temperature, indicating a photoinduced phase transition from the low-temperature insulating state to the high-temperature conducting state in Ti2O3. In addition, the oscillation of reflectivity with time is observed, which can be explained by a strain wave generated by a laser pulse applied to the sample surface. The dependence of the oscillation on the direction of the surface indicates that the change in the c lattice constant parallel to the Ti-Ti dimers plays an important role in the phase transition.

关键词： Photoinduced effect Mott insulators Reflectivity Time-resolved infrared spectroscopy

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Ethanol steam reforming over Ni/ZSM-5 nanosheet for hydrogen production

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Chinese Journal of Chemical engineering 2024年第3期67卷 247-256页

作者： Porapak Suriya Shanshan Xu Shengzhe Ding Sarayute Chansai Yilai Jiao Joseph Hurd Daniel Lee Yuxin Zhang Christopher Hardacre Prasert Reubroycharoen Xiaolei Fan Department of Chemical Engineering School of EngineeringThe University of ManchesterManchester M139PLUnited Kingdom Program of Petrochemistry and Polymer Science Faculty of ScienceChulalongkorn UniversityBangkok10330Thailand Shenyang National Laboratory for Materials Science Institute of Metal ResearchChinese Academy of SciencesShenyang 110016China Liaoning Academy of Materials Shenyang 110167China Center of Excellence in Catalysis for Bioenergy and Renewable Chemicals(CBRC) andDepartment of Chemical TechnologyFaculty of ScienceChulalongkorn UniversityBangkok 10330Thailand Nottingham Ningbo China Beacons of Excellence Research and Innovation Institute University of Nottingham Ningbo ChinaNingbo315100China

Compared to reforming reactions using hydrocarbons,ethanol steam reforming(ESR)is a sustainable alternative for hydrogen(H_(2))production since ethanol can be produced sustainably using *** work explores the catalyst design strategies for preparing the Ni supported on ZSM-5 zeolite catalysts to promote ***,two-dimensional ZSM-5 nanosheet and conventional ZSM-5 crystal were used as the catalyst carriers and two synthesis strategies,i.e.,in situ encapsulation and wet impregnation method,were employed to prepare the *** on the comparative characterization of the catalysts and comparative catalytic assessments,it was found that the combination of the in situ encapsulation synthesis and the ZSM-5 nanosheet carrier was the effective strategy to develop catalysts for promoting H_(2) production via ESR due to the improved mass transfer(through the 2-D structure of ZSM-5 nanosheet)and formation of confined small Ni nanoparticles(resulted via the in situ encapsulation synthesis).In addition,the resulting ZSM-5 nanosheet supported Ni catalyst also showed high Ni dispersion and high accessibility to Ni sites by the reactants,being able to improve the activity and stability of catalysts and suppress metal sintering and coking during ESR at high reaction ***,the Ni supported on ZSM-5 nanosheet catalyst prepared by encapsulation showed the stable performance with~88% ethanol conversion and~65% H_(2) yield achieved during a 48-h longevity test at 550-C.

关键词： ZSM-5 nanosheet In situ encapsulation Ni catalyst Ethanol steam reforming Hydrogen production

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Prediction of protected band edge states and dielectric tunable quasiparticle and excitonic properties of monolayer MoSi_(2)N_(4)

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npj Computational materials 2022年第1期8卷 1216-1222页

作者： Yabei Wu Zhao Tang Weiyi Xia Weiwei Gao Fanhao Jia Yubo Zhang Wenguang Zhu Wenqing Zhang Peihong Zhang Department of Materials Science and Engineering and Shenzhen Institute for Quantum Science&engineering Southern University of Science and TechnologyShenzhenGuangdong518055China Guangdong Provincial Key Lab for Computational Science and Materials Design and Shenzhen Municipal Key Lab for Advanced Quantum Materials and DevicesSouthern University of Science and TechnologyShenzhenGuangdong518055China ICQD Hefei National Laboratory for Physical Science at the MicroscaleKey Laboratory of Strongly-Coupled Quantum Matter PhysicsChinese Academy of SciencesDepartment of Physicsand Synergetic Innovation Center of Quantum Information and Quantum PhysicsUniversity of Science and Technology of ChinaHefeiAnhui230026China Department of Physics University at BuffaloState University of New YorkBuffaloNY14260USA Department of Physics Dalian University of TechnologyDalianLiaoning116024China International Centre for Quantum and Molecular Structures Materials Genome InstituteDepartment of PhysicsShanghai University99 Shangda RoadShanghai200444China

The electronic structure of two-dimensional(2D)materials are inherently prone to environmental perturbations,which may pose significant challenges to their applications in electronic or optoelectronic devices.A 2D material couples with its environment through two mechanisms:local chemical coupling and nonlocal dielectric screening *** local chemical coupling is often difficult to predict or control *** dielectric screening,on the other hand,can be tuned by choosing the substrates or layer thickness in a controllable ***,a compelling 2D electronic material should offer band edge states that are robust against local chemical coupling *** it is demonstrated that the recently synthesized MoSi_(2)N_(4)is an ideal 2D semiconductor with robust band edge states protected from capricious environmental chemical coupling *** many-body perturbation theory calculations are carried out to illustrate how the band edge states of MoSi_(2)N_(4)are shielded from the direct chemical coupling effects,but its quasiparticle and excitonic properties can be modulated through the nonlocal dielectric screening *** unique property,together with the moderate band gap and the thermodynamic and mechanical stability of this material,paves the way for a range of applications of MoSi_(2)N_(4)in areas including energy,2D electronics,and optoelectronics.

关键词： dielectric protected quasi

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Optical polarization manipulations with anisotropic nanostructures

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PhotoniX 2024年第1期5卷 205-243页

作者： Zhancheng Li Wenwei Liu Yuebian Zhang Hua Cheng Shuang Zhang Shuqi Chen The Key Laboratory of Weak Light Nonlinear Photonics Ministry of EducationSchool of Physics and TEDA Institute of Applied PhysicsNankai UniversityTianjin 300071China School of Materials Science and Engineering Smart Sensing Interdisciplinary Science CenterNankai UniversityTianjin 300350China New Cornerstone Science Laboratory Department of PhysicsThe University of Hong KongPokfulamHong KongChina The Collaborative Innovation Center of Extreme Optics Shanxi UniversityTaiyuan 030006ShanxiChina

Over the past few decades,metasurfaces have revolutionized conventional bulky optics by providing an effective approach to manipulate optical waves at the subwavelength *** advancement holds great potential for compact,multifunctional,and reconfigurable optical ***,metasurfaces constructed with anisotropic nanostructures have exhibited remarkable capability in manipulating the polarization state of optical ***,they can be employed to achieve independent control of the amplitude and phase of optical waves in different polarization *** capability has garnered significant attention from the photonics community due to its unprecedented potential for polarization-selective and-multiplexed optical wave manipulation,offering versatile applications in optical imaging,communication,and *** paper reviews the design principles,representative works,and recent advancements in anisotropic nanostructures for optical polarization manipulation,detection,as well as polarization-selective and-multiplexed optical wave *** insights into further developments in this research area are provided.

关键词： Metasurface Anisotropic nanostructures Optical wave manipulation Polarization-multiplexed manipulation

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Measuring surface energy of solid surfaces using centrifugal adhesion balance

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Physical Review E 2024年第1期110卷 014801-014801页

作者： Appu Vinod Yuval Barak Sakshi Yadav Schmid Semih Gulec Yagnavalkya Bhimavarapu Akash Jena David Katoshevski Nitsa Haikin Rafael Tadmor Department of Mechanical Engineering Materials Transformation Material Science and Engineering Dan F. Smith Department of Chemical Engineering Department of Physics

The standard way to evaluate the solid surface energy using probe liquids relies on contact angle measurements. The measured contact angles rely on visible means and are different from their nanoscopic thermodynamic values. This compromises the surface-energy predictions so much that the surface energy-values can be hundreds of percentages higher than expected based on comparisons with different methods as reported in several studies. We consider the Owen-Wendt approach, which breaks the surface energy to polar and dispersive components, and present a technique for measuring surface energy of solids using probe liquids. Our method avoids the need to measure contact angles; instead, it uses solid-liquid work of adhesion measurements which are performed using a centrifugal adhesion balance. In agreement with the studies mentioned above, we found that indeed, the surface energies of the measured solids are significantly lower than those based on contact angle measurements. More importantly we found that our method results in a reasonable breakdown of the surface energy to polar and dispersive components with a higher polar component for more polar solids. This is in contrast with the surface energy based on contact angle measurements for which the breakdown did not make sense, i.e., the measurements reflected higher polar components of the surface energy for less polar solids.

关键词： Adhesives Coatings

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General Theory for Longitudinal Nonreciprocal Charge Transport

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Physical Review Letters 2024年第9期133卷 096802页

作者： Hong Jian Zhao Lingling Tao Yuhao Fu Laurent Bellaiche Yanming Ma Key Laboratory of Material Simulation Methods and Software of Ministry of Education College of Physics School of Physics Smart Ferroic Materials Center Physics Department and Institute for Nanoscience and Engineering Department of Materials Science and Engineering International Center of Future Science State Key Laboratory of Superhard Materials College of Physics

The longitudinal nonreciprocal charge transport (NCT) in crystalline materials is a highly nontrivial phenomenon, motivating the design of next generation two-terminal rectification devices (e.g., semiconductor diodes beyond PN junctions). The practical application of such devices is built upon crystalline materials whose longitudinal NCT occurs at room temperature and under low magnetic field. However, materials of this type are rather rare and elusive, and theory guiding the discovery of these materials is lacking. Here, we develop such a theory within the framework of semiclassical Boltzmann transport theory. By symmetry analysis, we classify the complete 122 magnetic point groups with respect to the longitudinal NCT phenomenon. The symmetry-adapted Hamiltonian analysis further uncovers a previously overlooked mechanism for this phenomenon. Our theory guides the first-principles prediction of longitudinal NCT in multiferroic ϵ−Fe2O3 semiconductor that possibly occurs at room temperature, without the application of external magnetic field. These findings advance our fundamental understandings of longitudinal NCT in crystalline materials, and aid the corresponding materials discoveries.

关键词： Antiferromagnets Multiferroics First-principles calculations k dot p method

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Second dome of superconductivity in YBa2Cu3O7 at high pressure

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Physical Review B 2024年第2期110卷 L020502-L020502页

作者： Johannes Nokelainen Matthew E. Matzelle Christopher Lane Nabil Atlam Ruiqi Zhang Robert S. Markiewicz Bernardo Barbiellini Jianwei Sun Arun Bansil Department of Physics Quantum Materials and Sensing Institute Northeastern University Burlington Massachusetts 01803 USA Department of Physics and Astrophysics Department of Physics School of Engineering Science Theoretical Division Department of Physics and Engineering Physics

Evidence is growing that a second dome of high-Tc superconductivity can be accessed in the cuprates by increasing the doping beyond the first dome. Here, we use ab initio methods without invoking any free parameters, such as the Hubbard U, to reveal that pressure could turn YBa2Cu3O7 into an ideal candidate for second dome superconductivity, displaying the predicted signature of strongly hybridized dx2−y2 and dz2 orbitals. Notably, pressure is found to induce a phase transition replacing the antiferromagnetic phases with an orbitally degenerate d−d phase. Our study suggests that the origin of the second dome is correlated with the oxygen-hole fraction in the CuO2 planes and the collapse of the pseudogap phase.

关键词： Doping effects Electrical properties Electronic structure Fermi surface Flat bands Magnetic phase transitions Pairing mechanisms Pressure effects Superconducting phase transition Charge-transfer insulators Cuprates High-temperature superconductors Magnetic systems Mott insulators Band structure methods Density functional theory First-principles calculations Pressure techniques Tight-binding model

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Solution-Processed Flexible Temperature Sensor Array for Highly Resolved Spatial Temperature and Tactile Mapping Using ESN-Based Data Interpolation

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ACS Applied materials and Interfaces 2024年第15期16卷 19198-19204页

作者： Nakamura, Haruki Ezaki, Ryota Matsumura, Guren Chung, Chia-Chen Hsu, Yu-Chieh Peng, Yu-Ren Fukui, Akito Chueh, Yu-Lun Kiriya, Daisuke Takei, Kuniharu Graduate School of Information Science and Technology Hokkaido University Sapporo060-0814 Japan Department of Physics and Electronics Osaka Metropolitan University Sakai599-8531 Japan Department of Materials Science and Engineering National Tsing-Hua University Hsinchu30013 Taiwan College of Semiconductor Research National Tsing-Hua University Hsinchu30013 Taiwan Department of Materials Science and Engineering Korea University Seoul02841 Korea Republic of Graduate School of Arts and Sciences The University of Tokyo Tokyo153-8902 Japan

High-performance flexible temperature sensors are crucial in various technological applications, such as monitoring environmental conditions and human healthcare. The ideal characteristics of these sensors for stable temperature monitoring include scalability, mechanical flexibility, and high sensitivity. Moreover, simplicity and low power consumption will be essential for temperature sensor arrays in future integrated systems. This study introduces a solution-based approach for creating a V2O5 nanowire network temperature sensor on a flexible film. Through optimization of the fabrication conditions, the sensor exhibits remarkable performance, sustaining long-term stability (>110 h) with minimal hysteresis and excellent sensitivity (∼−1.5%/°C). In addition, this study employs machine learning techniques for data interpolation among sensors, thereby enhancing the spatial resolution of temperature measurements and adding tactile mapping without increasing the sensor count. Introducing this methodology results in an improved understanding of temperature variations, advancing the capabilities of flexible-sensor arrays for various applications. © 2024 American Chemical Society.

关键词： Nanowires

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