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Advancing oxygen separation:insights from experimental and computational analysis of La_(0.7)Ca_(0.3)Co_(0.3)Fe_(0.6)M_(0.1)O_(3-δ)(M=Cu,Zn)oxygen transport membranes

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Frontiers of Chemical Science and Engineering 2024年第6期18卷 17-29页

作者： Guoxing Chen Wenmei Liu Marc Widenmeyer Xiao Yu Zhijun Zhao Songhak Yoon Ruijuan Yan Wenjie Xie Armin Feldhoff Gert Homm Emanuel Ionescu Maria Fyta Anke Weidenkaff Fraunhofer Research Institution for materials Recycling and Resource Strategies IWKS Alzenau 63755Germany Electrochemistry laboratory Paul Scherrer InstituteVilligen PSI 5232Switzerland Department of materials and Earth Sciences Materials and ResourcesTechnical University of DarmstadtDarmstadt 64287Germany Institute of Physical Chemistry and Electrochemistry Leibniz University HannoverHannover 30167Germany Institute for computational Physics University of StuttgartStuttgart 70569Germany computational Biotechnology RWTH AachenAachen 52074Germany

In this study,perovskite-type La_(0.7)Ca_(0.3)Co_(0.3)Fe_(0.6)M_(0.1)O_(3-δ)(M=Cu,Zn)powders were synthesized using a scalable reverse co-precipitation method,presenting them as novel materials for oxygen transport *** comprehensive study covered various aspects including oxygen permeability,crystal structure,conductivity,morphology,CO_(2) tolerance,and long-term regenerative durability with a focus on phase structure and *** membrane La_(0.7)Ca_(0.3)Co_(0.3)Fe_(0.6)M_(0.1)O_(3-δ)exhibited high oxygen permeation fluxes,reaching up to 0.88 and 0.64 mL·min^(−1)·cm^(−2) under air/He and air/CO_(2) gradients at 1173 K,*** 1600 h of CO_(2) exposure,the perovskite structure remained intact,showcasing superior CO_(2) resistance.A combination of first principles simulations and experimental measurements was employed to deepen the understanding of Cu/Zn substitution effects on the structure,oxygen vacancy formation,and transport behavior of the *** findings underscore the potential of this highly CO_(2)-tolerant membrane for applications in high-temperature oxygen *** enhanced insights into the oxygen transport mechanism contribute to the advancement of next-generation membrane materials.

关键词： perovskite oxygen permeation membrane oxygennionsdiffusiono xygen vacancy formation energy energy barrier

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Metasurface-based computational imaging:a review

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Advanced Photonics 2024年第1期6卷 43-63页

作者： Xuemei Hu Weizhu Xu Qingbin Fan Tao Yue Feng Yan Yanqing Lu Ting Xu Nanjing University Collaborative Innovation Center of Advanced MicrostructuresNational Laboratory of Solid-State MicrostructuresNanjingChina Nanjing University School of Electronic Sciences and EngineeringNanjingChina Nanjing University College of Engineering and Applied SciencesJiangsu Key Laboratory of Artificial Functional MaterialsNanjingChina

Metasurface-based imaging has attracted considerable attention owing to its compactness,multifunctionality,and subwavelength coding *** the integration of computational imaging techniques,researchers have actively explored the extended capabilities of metasurfaces,enabling a wide range of imaging *** present an overview of the recent progress in metasurface-based imaging techniques,focusing on the perspective of computational ***,we categorize and review existing metasurface-based imaging into three main groups,including(i)conventional metasurface design employing canonical methods,(ii)computation introduced independently in either the imaging process or postprocessing,and(iii)an end-to-end computation-optimized imaging system based upon *** highlight the advantages and challenges associated with each computational metasurface-based imaging technique and discuss the potential and future prospects of the computational boosted metaimager.

关键词： metasurface computational imaging inverse problem algorithm

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Impact of Carbon Chain Structures in the Backbone on the Flexibility of Modified Polyarylene Sulfide Resins: Molecular Dynamics Simulations and Mesoscopic Analysis

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Chinese Journal of Polymer Science 2024年第4期42卷 544-557页

作者： Chi Zhang Rong Liu Jing-Yuan Liu Wen-Wei Jiang Key laboratory of Fine Chemical Engineering and functional materials School of Chemical EngineeringSichuan UniversityChengdu610065China

In the domain of high-performance engineering polymers, the enhancement of mechanical flexibility in poly(phenylene sulfide) (PPS) resins has long posed a significant challenge. A novel molecular structure, designated as PP-He-IS, wherein imide rings and an aliphatic hexylene chain are covalently incorporated into the PPS backbone to enhance its flexibility, is introduced in this study. Molecular dynamics (MD) simulations are employed to systematically explore the effects of diversifying the backbone chain structures by substituting phenyl units with alkyl chains of varying lengths, referred to as PP-A-IS where “A” signifies the distinct intermediary alkyl chain configurations. computational analyses reveal a discernable decrement in the glass transition temperature (Tg) and elastic modulus, counterbalanced by an increment in yield strength as the alkyl chain length is extended. Notably, the PP-He-IS variant is shown to exhibit superior yield strength while simultaneously maintaining reduced elastic modulus and Tg values, positioning it as an advantageous candidate for flexible PPS applications. Mesoscopic analyses further indicate that structures such as PP-He-IS, PP-Pe-IS, and PP-Bu-IS manifest remarkable flexibility, attributable to the presence of freely rotatable carbon-carbon single bonds. Experimental validation confirms that a melting temperature of 504 K which is lower than that of conventional PPS, and lower crystallinity are exhibited by PP-He-IS, thereby affording enhanced processability without compromising inherent thermal stability. Novel insights into the strategic modification of PPS for mechanical flexibility are thus furnished by this study, which also accentuates the pivotal role played by molecular dynamics simulations in spearheading high-throughput investigations in polymer material modifications.

关键词： Molecular dynamics simulations Polyarylene Sulfide Main-chain modifications Flexibility Aliphatic hexylene chain

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Topological magnetoelectric response in ferromagnetic axion insulators

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National Science Review 2024年第2期11卷 8-14页

作者： Yuhao Wan Jiayu Li Qihang Liu Department of Physics and Shenzhen Institute for Quantum Science and Engineering(SIQSE) Southern University of Science and Technology Shenzhen Key laboratory of Advanced Quantum functional materials and Devices Southern University of Science and Technology Guangdong Provincial Key laboratory for computational Science and Material Design Southern University of Science and Technology

The topological magnetoelectric effect （TME） is a hallmark response of the topological field theory,which provides a paradigm shift in the study of emergent topological ***,its direct observation is yet to be realized due to the demanding magnetic configuration required to gap all surface ***,we theoretically propose that axion insulators with a simple ferromagnetic configuration,such as the MnBi2Te4/（Bi2Te3）nfamily,provide an ideal playground to realize the *** the designed triangular prism geometry,all the surface states are magnetically *** a vertical electric field,the surface Hall currents give rise to a nearly half-quantized orbital moment,accompanied by a gapless chiral hinge mode circulating in ***,the orbital magnetization from the two topological origins can be easily distinguished by reversing the electric *** work paves the way for direct observation of the TME in realistic axion-insulator materials.

关键词： topological magnetoelectric effect axion insulator magnetic topological materials

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computational design of bimetallic Tm_(2)@g-C_(9)N_(4)electrocatalysts for enhanced CO reduction toward C_(2)products

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Chinese Chemical Letters 2024年第7期35卷 484-490页

作者： Jiajun Wang Guolin Yi Shengling Guo Jianing Wang Shujuan Li Ke Xu Weiyi Wang Shulai Lei Tianjin Key laboratory of Structure and Performance for functional Molecules College of ChemistryTianjin Normal UniversityTianjin 300387China Department of Chemical Physics&Hefei National laboratory for Physical Sciences at Microscale University of Science and Technology of ChinaHefei 230026China Hubei Key laboratory of Low Dimensional Optoelectronic materials and Devices Hubei University of Arts and ScienceXiangyang 441053China Hubei Longzhong laboratory Xiangyang 441053China

Electrochemical CO reduction(ECOR)as a potential strategy for producing valuable chemicals and fuels has captured substantial ***,the currently available electrocatalysts suffer from poor selectivity and low Faradaic efficiency,limiting their industrial ***,we systematically investigate the potential of homonuclear bimetallic electrocatalysts,Tm_(2)@C_(9)N_(4)(TM=Fe,Co,Ni,and Cu),for the ECOR through extensive density functional theory *** findings suggest that all four proposed monolayers exhibit exceptional stability,making them highly suitable for experimental synthesis and practical ***,these transition-metal dual atoms anchored on C_(9)N_(4)monolayers show great potential in facilitating the production of high-value C_(2)products,such as C_(2)H_(5)OH and C_(2)H_(4),due to the significantly low limiting potentials(-0.06~-0.46 V)and small kinetic energy barriers(0.54–1.08 eV)for the CO coupling ***,with the exception of Ni_(2)@C_(9)N_(4),these bimetallic catalysts demonstrate the impressive suppression of the competitive hydrogen evolution reaction(HER),leading to a high selectivity for C_(2)products in *** predictions would accelerate the development of high-performance C_(9)N_(4)-based dual-atom catalysts for the ECOR.

关键词： C_(9)N_(4)monolayer Double-atom catalysts CO electroreduction Multi-carbon products Density functional theory

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Elaborating strengthen mechanism of Pt-Ir solid solution superalloy at finite temperature

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Rare Metals 2024年第3期43卷 1243-1256页

作者： Wei Yu Xiao-Yu Chong Yun-Xuan Zhou Meng-Di Gan Ying-Xue Liang Yan Wei Ai-Min Zhang Chang-Yi Hu Xing-Yu Gao Li Chen Hai-Feng Song Jing Feng Faculty of materials Science and Engineering Kunming University of Science and TechnologyKunming650093China Yunnan Precious Metals laboratory Co.LTD Kunming650106China laboratory of computational Physics Institute of Applied Physics and Computational MathematicsBeijing100088China

Pt-Ir alloy is potential superalloys used above 1300℃because of their high strength and creep ***,the ductility of Pt-Ir alloy has rapidly deteriorated with the increase of Ir,resulting in poor *** work quantitatively evaluated the solid solution strengthening(SSS)and grain refinement strengthening(GRS)of Pt-Ir alloy using first-principles calculations combined with experimental ***,the stretching force constants in the second nearest neighbor region(SFC^(2nd))of pure Ir(193.7 eV·nm^(-2))are 3.40 times that of pure Pt(57.0 eV·nm^(-2)),i.e.,the interatomic interaction is greatly enhanced with the increase of Ir content,which leads to the decrease of ductility,and modulus misfit plays a dominant role in ***,the physical mechanisms responsible for the hardness(H_(V))of Pt-Ir alloy,using the power-law-scaled function of electron work function coupled SSS and GRS,are attributed to the electron redistribution caused by different Ir ***,a thorough assessment of the thermodynamic characteristics of Pt-Ir binary alloy was conducted,culminating in development of a mapping model that effectively relates enmposition,temperature and *** results revealed that the compressive strength incrcases with the Ir content,and the highest strength was observed in Pt_(0.25)Ir_(0.75).This study provides valuable insights into the Pt-Ir alloy system.

关键词： Elastic properties Phonon Solid solution strengthen Force constants CALPHAD

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Semi-hydro-equivalent design and performance extrapolation between 100 kJ-scale and NIF-scale indirect drive implosion

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Matter and Radiation at Extremes 2024年第1期9卷 25-34页

作者： Huasen Zhang Dongguo Kang Changshu Wu Liang Hao Hao Shen Shiyang Zou Shaoping Zhu Yongkun Ding laboratory of computational Physics Institute of Applied Physics and Computational MathematicsBeijing 10088China Institute of Applied Physics and computational Mathematics Beijing 10088China

Extrapolation of implosion performance between different laser energy scales is investigated for indirect drive through a semi-hydroequivalent *** radiation transport is non-hydro-equivalent,the peak radiation temperature of the hohlraum and the ablation velocity of the capsule ablator are not scale-invariant when the sizes of the hohlraum and the capsule are scale-varied.A semi-hydro-equivalent design method that keeps the implosion velocity V_(i),adiabat α_(F),and P_(L)/R_(hc)^(2) (where P_(L) is the laser power and R_(hc) is the hohlraum and capsule scale length)scale-invariant,is proposed to create hydrodynamically similar *** semi-hydro-equivalent design and the scaled implosion performance are investigated for the 100 kJ Laser Facility(100 kJ-scale)and the National Ignition Facility(NIF-scale)with about 2 MJ laser *** is found that the one-dimensional implosion performance is approximately hydro-equivalent when V_(i) and α_(F) are kept the *** to the non-hydro-equivalent radiation transport,the yield-over-clean without α-particle heating(YOC_(noα))is slightly lower at 100 kJ-scale than at NIF-scale for the same scaled radiation asymmetry or the same initial perturbation of the hydrodynamic *** overall scaled two-dimensional implosion performance is slightly lower at 100 *** general Lawson criterion factor scales asχ_(noα) ^(2D)∼S^(1.06±0.04)(where S is the scale-variation factor)for the semi-hydro-equivalent implosion design with a moderate YOC_(noα).Our study indicates that χ_(noα)≈0.379 is the minimum requirement for the 100 kJ-scale implosion to demonstrate the ability to achieve marginal ignition at NIF-scale.

关键词： performance transport slightly

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Polaron interfacial entropy as a route to high thermoelectric performance in DAE-doped PEDOT:PSS films

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National Science Review 2024年第3期11卷 259-270页

作者： Jiajia Zhang Caichao Ye Genwang Wei Liang Guo Yuhang Cai Zhi Li Xinzhi Wu Fangyi Sun Qikai Li Yupeng Wang Huan Li Yuchen Li Shuaihua Wang Wei Xu Xuefeng Guo Wenqing Zhang Weishu Liu Department of materials Science and Engineering Southern University of Science and Technology Academy for Advanced Interdisciplinary Studies and Guangdong Provincial Key laboratory of computational Science and Material Design Southern University of Science and Technology Department of Mechanical and Energy Engineering Southern University of Science and Technology Beijing National laboratory for Molecular Sciences Key Laboratory of Organic Solids Institute of Chemistry Chinese Academy of Sciences College of Chemistry and Molecular Engineering National Biomedical Imaging Centre Peking University Guangdong Provincial Key laboratory of functional Oxide materials and Devices Southern University of Science and Technology

Enhancing the thermoelectric transport properties of conductive polymer materials has been a long-term challenge, in spite of the success seen with molecular doping strategies. However, the strong coupling between the thermopower and the electrical conductivity limits thermoelectric performance. Here, we use polaron interfacial occupied entropy engineering to break through this intercoupling for a PEDOT:PSS(poly（3,4-ethylenedioxythiophene）-poly（4-styrenesulfonate）) thin film by using photochromic diarylethene（DAE） dopants coupled with UV-light modulation. With a 10-fold enhancement of the thermopower from 13.5 μV K-1to 135.4 μV K-1and almost unchanged electrical conductivity, the DAE-doped PEDOT:PSS thin film achieved an extremely high power factor of 521.28 μW m-1K-2from an original value of 6.78 μW m-1K-2. The thermopower was positively correlated with the UV-light intensity but decreased with increasing temperature, indicating resonant coupling between the planar closed DAE molecule and PEDOT. Both the experiments and theoretical calculations consistently confirmed the formation of an interface state due to this resonant coupling. Interfacial entropy engineering of polarons could play a critical role in enhancing the thermoelectric performance of the organic film.

关键词： thermoelectric PEDOT: PSS interfacial occupied entropy resonant coupling UV-light modulation

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A deep learning interatomic potential suitable for simulating radiation damage in bulk tungsten

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Tungsten 2024年第2期6卷 304-322页

作者： Chang-Jie Ding Ya-Wei Lei Xiao-Yang Wang Xiao-Lin Li Xiang-Yan Li Yan-Ge Zhang Yi-Chun Xu Chang-Song Liu Xue-Bang Wu Key laboratory of materials Physics Institute of Solid State PhysicsHFIPSChinese Academy of SciencesHefei 230031China Science Island University of Science and Technology of ChinaHefei 230026China laboratory of computational Physics Institute of Applied Physics and Computational MathematicsBeijing 100088China

So far, it has been a challenge for existing interatomic potentials to accurately describe a wide range of physical properties and maintain reasonable efficiency. In this work, we develop an interatomic potential for simulating radiation damage in body-centered cubic tungsten by employing deep potential, a neural network-based deep learning model for representing the potential energy surface. The resulting potential predicts a variety of physical properties consistent with first-principles calculations, including phonon spectrum, thermal expansion, generalized stacking fault energies, energetics of free surfaces, point defects, vacancy clusters, and prismatic dislocation loops. Specifically, we investigated the elasticity-related properties of prismatic dislocation loops, i.e., their dipole tensors, relaxation volumes, and elastic interaction energies. This potential is found to predict the maximal elastic interaction energy between two 1/2 loops better than previous potentials, with a relative error of only 7.6%. The predicted threshold displacement energies are in reasonable agreement with experimental results, with an average of 128 eV. The efficiency of the present potential is also comparable to the tabulated gaussian approximation potentials and modified embedded atom method potentials, meanwhile, can be further accelerated by graphical processing units. Extensive benchmark tests indicate that this potential has a relatively good balance between accuracy, transferability, and efficiency.

关键词： Machine learning Deep learning Interatomic potential Radiation damage Tungsten

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High-Efficiency Photo-Induced Charge Transfer for SERS Sensing in N-Doped 3D-Graphene on Si Heterojunction

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Energy & Environmental materials 2024年第02期7卷 272-280页

作者： Guanglin Zhang Jie Sun Genwang Wei Shan Zhang Zhengyi He Huijuan Wu Bingkun Wang Siwei Yang Guqiao Ding Zhiduo Liu Zhiwen Jin Caichao Ye Gang Wang Department of Microelectronic Science and Engineering School of Physical Science and Technology Ningbo University Department of Biochemistry and Molecular Biology School of Basic Medical Sciences Shenzhen University Academy for Advanced Interdisciplinary Studies & Department of materials Science and Engineering Guangdong Provincial Key Laboratory of Computational Science and Material Design Southern University of Science and Technology State Key laboratory of functional materials for Informatics Shanghai Institute of Microsystem and Information Technology Chinese Academy of Sciences Centre for Quantum Physics Key Laboratory of Advanced Optoelectronic Quantum Architecture and Measurement (MOE) School of Physics Beijing Institute of Technology School of Physical Science and Technology & Key laboratory for Magnetism and Magnetic materials of the Ministry of Education Lanzhou University

Nitrogen-doped three-dimensional graphene（N-doped 3D-graphene） is a graphene derivative with excellent adsorption capacity, large specific surface area, high porosity, and optoelectronic properties. Herein, N-doped 3Dgraphene/Si heterojunctions were grown in situ directly on silicon（Si）substrates via plasma-assisted chemical vapor deposition（PACVD）, which is promising for surface-enhanced Raman scattering（SERS） substrates candidates. Combined analyses of theoretical simulation, incorporating N atoms in 3D-graphene are beneficial to increase the electronic state density of the system and enhance the charge transfer between the substrate and the target molecules. The enhancement of the optical and electric fields benefits from the stronger light-matter interaction improved by the natural nano-resonator structure of N-doped 3D-graphene. The as-prepared SERS substrates based on N-doped 3D-graphene/Si heterojunctions achieve ultralow detection for various molecules: 10-8M for methylene blue（MB） and10-9M for crystal violet（CRV） with rhodamine（R6G） of 10-10M. In practical detected, 10-8M thiram was precisely detected in apple peel extract. The results indicate that N-doped 3D-graphene/Si heterojunctions based-SERS substrates have promising applications in low-concentration molecular detection and food safety.

关键词： charge transfer DFT simulation N-doped 3D-graphene SERS Thiram detection

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