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arXiv 2024年

作者： Lv, Wenjing Zhou, Jiaojiao Liu, Y. Xu, Lin Information Materials and Intelligent Sensing Laboratory of Anhui Province Institutes of Physical Science and Information Technology Center of Free Electron Laser & High Magnetic Field Anhui University Anhui Province Hefei230601 China Department of Mathematics and Physics Key Laboratory of Advanced Electronic Materials and Devices Anhui Jianzhu University Anhui Province Hefei230601 China Department of Physics School of Physics Hubei University Hubei Province Wuhan430062 China Department of Optics & Optical Engineering School of Physical Sciences University of Science and Technology of China Anhui Province Hefei230026 China

Either conformal transformation optics or geodesic mapping provides a design method to bend light rays in two-dimensional space with a nonuniform refractive index profile. In this paper, we combine both methods above to design a conformal invisible cloak based on bi-spheres with a refractive index profile varying from 0 to 10.7, smaller than 24.6 for the previous case of a single sphere. Moreover, we obtain an omnidirectional retro-reflector and a specular reflector by making position adjustments to mirrors, and achieve similar invisible effect by tuning sizes of the bi-spheres. Our work expands the toolkits for designing conformal devices with continuously-varying index profile. © 2024, CC BY-NC-ND.

关键词： Spheres

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Rational Constructions of Perylenequinone Annulated Porphyrins Via Cycloaddition Reactions

SSRN

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SSRN 2024年

作者： Ma, Wenjing Chen, Chen Qin, Zhonghe Zhu, Shuhui Qiu, Ning Baryshnikov, Glib Li, Qizhao Li, Chengjie Liu, Xiujun Key Laboratory for Advanced Materials Shanghai Key Laboratory of Functional Materials Chemistry Frontiers Science Center for Materiobiology and Dynamic Chemistry School of Chemistry & Molecular Engineering East China University of Science & Technology Shanghai200237 China Department of Chemistry School of Physical Sciences University of California IrvineCA92697 United States Shanghai Starriver Bilingual School No. 2588 Jindu Road Shanghai201108 China Bohdan Khmelnytsky National University of Cherkasy Ukraine

Acenequinone-fused porphyrins show remarkable longwavelength absorption, low-lying LUMO orbital and uniform π,π-stacking, enabling the ultilization in organic electronics. At present, the synthesis of large quinone fused porphyrins remains challenging. To address this, the Diels-Alder and 1,3-dipolar cycloaddition reactions of naphthoquinone-fused porphyrin, followed by aromatization, have been explored1. As a result, this strategy effectively facilitates the construction of the perylenequinone-fused porphyrins with an overall yield above 70%. Despite, expanding the peripheral quinone units has a limited impact on the absorption with respect to the naphthoquinone-fused counterpart, introducing isoxazole via 1,3-cycloaddition leads to an unsymmetrical skeleton and a red-shifted Q band. This result has been rationalized by theoretical predictions regarding the frontier orbitals. Additionally, the incorporation of perylenequinone units gives rise to intense intermolecular π,π-stacking, and numerous CH-π interactions within the crystal packing. Further investigation on the self-assembly behavior using a good/bad solvent strategy revealed structural dependence. The tri-perylenequinone-fused porphyrins 3Ni formed spherical architecture, while tetraperylenequinone-fused porphyrin 4Ni afforded small cubic or petal-type assemblies. © 2024, The Authors. All rights reserved.

关键词： Porphyrins

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Controlled Growth of Millimeter Scale ZIF-8 Single Crystal in Organic Solvents: Reversible Structural Conformation Investigated by Single-Crystal XRD at Various Temperatures

SSRN

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SSRN 2023年

作者： Alowasheeir, Azhar Torad, Nagy L. Asahi, Toru Eguchi, Miharu Yamauchi, Yusuke Terasawa, Yukana Han, Minsu Department of Materials Science and Engineering School of Engineering Nagoya University Furo-cho Chikusa-ku Nagoya464-8601 Japan National Institute for Materials Science 1-1 Namiki Ibaraki Tsukuba305-0044 Japan Chemistry Department Faculty of Science Tanta University Tanta31527 Egypt JST-ERATO Yamauchi Materials Space-Tectonics Project National Institute for Materials Science 1-1 Namiki Ibaraki Tsukuba305-0044 Japan Faculty of Science and Engineering Waseda University TWIns 2-2 Wakamatsu Shinjuku Tokyo162-8480 Japan Research Organization for Nano & Life Innovation Waseda University Japan Department of Applied Chemistry School of Advanced Science and Engineering Waseda University 3-4-1 Okubo Shinjuku-ku Tokyo169-8555 Japan School of Chemical Engineering The University of Queensland BrisbaneQLD4072 Australia Kagami Memorial Research Institute for Materials Science and Technology Waseda University TWIns 2-2 Wakamatsu-cho Shinjuku-ku Tokyo162-8480 Japan

Among several zeolitic imidazolate frameworks (ZIFs), ZIF-8, in which 2-methylimidazole and Zn ions are regularly arranged, has attracted great attention due to its special crystal and pore structure. ZIF-8 crystals of various sizes and shapes have been reported depending on synthesis parameters such as the molar ratio of organic ligands and metal ions, solvent, and temperature, but large-scale single-crystal ZIF-8 has been clearly reported photographically. Herein, millimeter-sized single crystal ZIF-8 has been synthesized via the solvothermal method in N,N-diethylformamide. The 1-mm single crystal is examined by N2 adsorption isotherms, scanning electron microscope, etc. Single crystal X-ray diffraction is also used to carefully study the framework mobility at various temperatures. © 2023, The Authors. All rights reserved.

关键词： Single crystals

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Understanding the Electronic Structure and Stability of B_(n)X_(n)^(0/2-)(n=4,6;X=H,F,Cl,Br,I,At,Ts)Clusters

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Chinese Journal of Chemistry 2021年第7期39卷 1811-1818页

作者： Ruo-Ya Wang Jing-Xuan Zhang Xue-Lian Jiang Nana Ma Xuenian Chen Cong-Qiao Xu Jun Li Henan Key Laboratory of Boron Chemistry and Advanced Energy Materials School of Chemistry and Chemical EngineeringHenan Normal UniversityXinxiangHenan453007 China Department of Chemistry Southern University of Science and TechnologyShenzhenGuangdong518055 China Green Catalysis Center and College of Chemistry Zhengzhou UniversityZhengzhouHenan450001 China Department of Chemistry and Key Laboratory of Organic Optoelectronics&Molecular Engineering of Ministry of Education Tsinghua UniversityBeijing100084 China

Main observation and conclusion Borane clusters and their derivatives have attracted extensive attention in inorganic chemistry due to their fascinating multi-center bonding patterns and physicochemical *** we report ... 详细信息

关键词： Boron Multi-center bonding Electronic structure Chemical bonding Aromaticity

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Electrochemical and structural evolution of structured V_(2)O_(5) microspheres during Li-ion intercalation

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Journal of Energy Chemistry 2021年第4期30卷 108-113页

作者： Sul Ki Park Puritut Nakhanivej Jeong Seok Yeon Kang Ho Shin Wesley M.Dose Michael De Voider Jin Bae Lee Hae Jin Kim Ho Seok Park School of Chemical Engineering Sungkyunkwan University2066SeoburoJangan-guSuwon 440-746South Korea Institute for Manufacturing Department of EngineeringUniversity of CambridgeCambridge CB30FSUnited Kingdom Department of Chemistry University of CambridgeLensfield RoadCambridge CB21EWUnited Kingdom Research Center for Materials Analysis Korea Basic Science InstituteDaejeonRepublic of Korea SKKU Advanced Institute of Nano Technology(SAINT) Sungkyunkwan University2066SeoburoJangan-guSuwon440-746South Korea Department of Health Sciences and Technology Samsung Advanced Institute for Health Sciences and Technology(SAIHST)Sungkyunkwan University2066SeoburoJangan-guSuwon 440-746South Korea

With the development of stable alkali metal anodes,V_(2)O_(5) is gaining traction as a cathode material due to its high theoretical capacity and the ability to intercalate Li,Na and K ***,we report a method for synthesizing structured orthorhombic V_(2)O_(5) microspheres and investigate Li intercalation/deintercalation into this *** industry adoption,the electrochemical behavior of V_(2)O_(5) as well as structural and phase transformation attributing to Li intercalation reaction must be further *** synthesized V_(2)O_(5) microspheres consisted of small primary particles that were strongly joined together and exhibited good cycle stability and rate capability,triggered by reversible volume change and rapid Li ion *** addition,the reversibility of phase transformation(a,e,d,c and xLixV_(2)O_(5))and valence state evolution(5+,4+,and 3.5+)during intercalation/de-intercalation were studied via in-situ X-ray powder diffraction and X-ray absorption near edge structure analyses.

关键词： Lithium ion batteries Vanadium pentoxide(V2O5) In-situ analysis Phase transformation Intercalation/de-intercalation

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High-throughput calculations of antiferromagnets hosting anomalous transport phenomena

arXiv

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arXiv 2024年

作者： Nomoto, Takuya Minami, Susumu Yanagi, Yuki Suzuki, Michi-To Koretsune, Takashi Arita, Ryotaro Research Center for Advanced Science and Technology University of Tokyo Komaba 153-8904 Japan Department of Mechanical Engineering and Science Kyoto University Kyoto615-8540 Japan Liberal Arts and Sciences Toyama Prefectural University Toyama939-0398 Japan Center for Computational Materials Science Institute for Materials Research Tohoku University Sendai950-8577 Japan Center for Spintronics Research Network Graduate School of Engineering Science Osaka University Toyonaka Osaka560-8531 Japan Department of Physics Tohoku University Sendai980-8578 Japan Center for Emergent Matter Science RIKEN Wako351-0198 Japan

We develop a high-throughput computational scheme based on cluster multipole theory to identify new functional antiferromagnets. This approach is applied to 228 magnetic compounds listed in the AtomWork-Adv database, known for their elevated Néel temperatures. We conduct systematic investigations of both stable and metastable magnetic configurations of these materials. Our findings reveal that 34 of these compounds exhibit antiferromagnetic structures with zero propagation vectors and magnetic symmetries identical to conventional ferromagnets, rendering them potentially invaluable for spintronics applications. By cross-referencing our predictions with the existing MAGNDATA database and published literature, we verify the reliability of our findings for 26 out of 28 compounds with partially or fully elucidated magnetic structures in the experiments. These results not only affirm the reliability of our scheme but also point to its potential for broader applicability in the ongoing quest for the discovery of new functional magnets. © 2024, CC BY.

关键词： Computation theory

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CoAl2O4 nanoparticles modified carbon nanofibers as high-efficiency bifunctional electrocatalyst: An efficient electrochemical aqueous asymmetric supercapacitors and non-enzymatic electrochemical sensors

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Journal of Alloys and Compounds 2023年 931卷 1页

作者： Chinnapaiyan, Sathishkumar Das, Himadri Tanaya Chen, Shen-Ming Govindasamy, Mani Alshgari, Razan A. Fan, Chi-Hsuan Huang, Chi-Hsien Department of Chemical Engineering and Biotechnology National Taipei University of Technology Taipei10608 Taiwan Centre for Advanced Materials and Applications Utkal University Vani vihar Odisha Bhubaneswar751004 India Department of Materials Engineering Ming Chi University of Technology New Taipei City243303 Taiwan International Ph.D. Program in Innovative Technology of Biomedical Engineering and Medical Devices Ming Chi University of Technology New Taipei City243303 Taiwan Chemistry Department College of Science King Saud University Riyadh11451 Saudi Arabia Korea University of Technology and Education Chungcheongnam-do Cheonan-si31253 Korea Republic of Division of Rheumatology Allergy and Immunology Chang Gung Memorial Hospital Taoyuan33378 Taiwan Research Center for Intelligent Medical Devices Ming Chi University of Technology New Taipei City243303 Taiwan

The thriving energy demand of the gradually increasing population and modernized life style requires development in energy storage devices for usage in commercial electronic devices. In this particular work, we have explored electrochemical performances of bimetallic oxide CoAl2O4 and tuned its performance by decorating it on the carbon nanofibers. The CoAl2O4/CNFs are synthesized by deep eutectic solvents based hydrothermal method. The synthesized CoAl2O4 nanoparticle was found electrochemically active and the incorporation of CNFs end up boosting, its electrochemical performances as battery-type electrode. The obtained nanocomposites were characterized by various techniques. The electrochemically active CoAl2O4/CNFs exhibited 2.2-fold higher charge storage capacity than CoAl2O4. The CoAl2O4/CNFs exhibited specific capacity as high as 132 C/g at a constant applied current density of 1 A/g in 1 M KOH. The asymmetric device fabricated with CoAl2O4/CNFs electrodes exhibited excellent energy density of 20 Wh/kg at power density of 3000 W/kg. The CoAl2O4/CNFs electrode long-term stability has been minutely observed;the high Coulombic efficiency of 90% and high rate of capacity retention 95 %. In this work, an enzyme-free electrochemical sensor based on CoAl2O4/CNFs composite was developed for the detection of luteolin (LUT). Further modification of CoAl2O4/CNFs composite can improve the high surface area and catalytic capability of the composites. Under the optimal detection conditions, the prepared sensor has good linearity in the detection of LUT within range 30 nM − 73.5 μM with a limit of detection (LOD) of 0.0124 μM (12.4 nM). The stability and selectivity of the sensor is high, and can be used to detect LUT in various real samples. © 2022 Elsevier B.V.

关键词： Electrochemical sensors

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NeRV-3D-DC: A Nonlinear Dimensionality Reduction Visualization Method for 3D Chromosome Structure Reconstruction with High Resolution Hi-C Data

NeRV-3D-DC: A Nonlinear Dimensionality Reduction Visualizati...

引用

2022 IEEE International Conference on Bioinformatics and Biomedicine, BIBM 2022

作者： Gong, Haiyan Yang, Yi Zhang, Xiaotong Ma, Fuqiang Li, Minghong Chen, Zhengyuan Zhang, Sichen Chen, Yang University of Science and Technology Beijing School of Computer and Communication Engineering Beijing Advanced Innovation Center for Materials Genome Engineering Beijing China Institute of Basic Medical Sciences School of Basic Medicine Chinese Academy of Medical Sciences Peking Union Medical College The State Key Laboratory of Medical Molecular Biology Department of Biochemistry and Molecular Biology Beijing100005 China University of Science and Technology Shunde Innovation School Foshan Beijing528399 China Electronic Information Industry Co. Ltd China

ISBN: (纸本)9781665468190

Chromosome structure plays an essential role in exploring the relationship between chromosome structure and gene transcription. In recent years, High-resolution Hi-C data allows us to explore the chromosome structures in 3D space. However, most of the existing chromosome structure reconstruction methods can not realize the 3D structure reconstruction at a high resolution (for example, 5 Kilobase (KB)). In this paper, we first proposed the NeRV-3D to reconstruct the 3D chromosome structure at a low resolution based on the nonlinear dimensionality reduction visualization algorithm. Then, we proposed the NeRV-3D-DC to reconstruct and visualize the 3D chromosome structure at a high resolution based on the divide-and-conquer method. Results show that NeRV-3D and NeRV-3DDC perform better than existing methods by comparing the 3D visualization effects and evaluation metrics on simulated and real Hi-C datasets. Implementation of NeRV-3D-DC is available on https://***/ghaiyan/NeRV-3D-DC © 2022 IEEE.

关键词： Visualization

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Transferable Learning of Reaction Pathways from Geometric Priors

arXiv

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arXiv 2025年

作者： Nam, Juno Steiner, Miguel Misterka, Max Yang, Soojung Singhal, Avni Gómez-Bombarelli, Rafael Department of Materials Science and Engineering Massachusetts Institute of Technology CambridgeMA02139 United States Energy Storage Research Alliance Argonne National Laboratory 9700 South Cass Avenue LemontIL60439 United States Department of Mathematics Massachusetts Institute of Technology CambridgeMA02139 United States Computational and Systems Biology Program Massachusetts Institute of Technology CambridgeMA02139 United States

Identifying minimum-energy paths (MEPs) is crucial for understanding chemical reaction mechanisms but remains computationally demanding. We introduce MEPIN, a scalable machine-learning method for efficiently predicting MEPs from reactant and product configurations, without relying on transition-state geometries or pre-optimized reaction paths during training. The task is defined as predicting deviations from geometric interpolations along reaction coordinates. We address this task with a continuous reaction path model based on a symmetry-broken equivariant neural network that generates a flexible number of intermediate structures. The model is trained using an energy-based objective, with efficiency enhanced by incorporating geometric priors from geodesic interpolation as initial interpolations or pre-training objectives. Our approach generalizes across diverse chemical reactions and achieves accurate alignment with reference intrinsic reaction coordinates, as demonstrated on various small molecule reactions and [3+2] cycloadditions. Our method enables the exploration of large chemical reaction spaces with efficient, data-driven predictions of reaction pathways. Copyright © 2025, The Authors. All rights reserved.

关键词： Reaction intermediates

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Metal-organic framework-derived Fe/Cu-substituted Co nanoparticles embedded in CNTs-grafted carbon polyhedron for Zn-air batteries

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Carbon Energy 2020年第2期2卷 283-293页

作者： Kexin Zhang Yelong Zhang Qinghua Zhang Zibin Liang Lin Gu Wenhan Guo Bingjun Zhu Shaojun Guo Ruqiang Zou Beijing Key Laboratory for Theory and Technology of Advanced Battery Materials Department of Materials Science and EngineeringCollege of EngineeringPeking UniversityBeijingChina Department of Applied Physics and Materials Wuyi UniversityJiangmenGuangdong ProvinceChina Beijing National Laboratory for Condensed Matter Physics Institute of PhysicsChinese Academy of SciencesBeijingChina Institute of Clean Energy Peking UniversityBeijingChina

Metal-organic frameworks(MOFs)and MOF-derived materials have attracted great attention as alternatives to noble-metal based electrocatalysts owing to their intriguing structure properties,especially for high efficiency and stable oxygen reduction reaction(ORR).Herein,we employed a one-pot reaction to make a multimetal(Fe,Co,Cu,and Zn)mixed zeolitic imidazolate framework(MM-ZIF)via adopting a simple in situ redox *** pyrolysis of the target MM-ZIF,a highly porous carbon polyhedron(FC-C@NC)grafted with abundant carbon nanotubes was obtained,in which ultrasmall Co nanoparticles with partial lattice sites substituted by Fe and Cu were *** obtained FC-C@NC possessed large surface area,highly porous structure,widely-spread metal active sites,and conductive carbon frameworks,contributing to outstanding ORR activity and long-term *** displayed superior tolerance to methanol crossover and exceeded the commercial Pt/C catalyst and most previously reported non-noble-metal ***,the as-produced FC-C@NC-based zinc-air battery afforded an open-circuit potential of 1.466 V,a large specific capacity of 659.5 mAh/g,and a high gravimetric energy density of 784.3 Wh/kgZn,significantly outperforming the Pt/C-based cathode.

关键词： electrocatalysis lattice sites substitution metal-organic frameworks oxygen reduction reaction zinc-air battery

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