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Molecular dynamics simulation of ion selectivity traits of nickel hexacyanoferrate thin films

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中国有色金属学会会刊：英文版 2006年第4期16卷 897-902页

作者：郝晓刚 yu qiu-ming JIANG Shao-yi D. T. SCHWARTZ Department of Chemical Engineering Taiyuan University of Technology Taiyuan 030024 China Department of Chemical Engineering University of Washington Seattle Washington 98195-1750 USA

The ion selectivity of nickel hexacyanoferrate thin film to alkali cations in ESIX (electrochemically switched ion exchange) processes was investigated using molecular dynamics(MD) techniques; water and cation (Na+ and Cs+) intercalation, configuration, and dynamics in reduced nickel hexacyanoferrate structures with different cation combinations were studied and compared with the experimental results. In the simulations, water was represented by an extended simple point-charge(SPC/E) model, and all other atomic interactions were represented by a universal force field(UFF). The potential energies of various cations combination (Cs+ and Na+) in reduced i-NiHCF and 1 mol/L Cs/NaCl mixed solution were obtained. In most cases, the total potential energy of the solid is reduced when water is intercalated into the various reduced NiHCF structures. Combining the solid and the solution simulation results, it is shown that the solid composition of 3Cs+/1Na+ is the stablest structure form (NaCs3Ni4[Fe(CN)6]3) over a range of solution compositions.

关键词：镍分子动力学模拟离子选择性薄膜离子交换

Carbon enhanced nucleophilicity of Na_(3)V_(2)(PO_(4))_(3):A general approach for dendrite-free zinc metal anodes

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Journal of Energy Chemistry 2024年第4期91卷 203-212页

作者： Sijun Wang Lingzi Hu Xiaohui Li Dan qiu Shunhang qiu Qiancheng Zhou Wenwen Deng Xiaoying Lu Ze Yang ming qiu Ying yu Institute of Nanoscience and Nanotechnology School of Physical Science and TechnologyCentral China Normal UniversityWuhan 430079HubeiChina School of Material Science and Engineering Suzhou University of Science and TechnologySuzhou 215000JiangsuChina Faculty of Science and Technology Technological and Higher Education Institute of Hong KongHong KongChina

Zincophilic property and high electrical conductivity are both very important parameters to design novel Zn anode for aqueous Zn-ion batteries(AZIBs).However,single material is difficult to exhibit zincophilic property and high electrical conductivity at the same ***,originating from theoretical calculation,a zincophilic particle regulation strategy is proposed to address these limitations and carbon coated Na_(3)V_(2)(PO_(4))_(3)is taken as an example to be a protective layer on zinc metal(NVPC@Zn).Na_(3)V_(2)(PO_(4))_(3)(NVP)is a common cathode material for Zn-ion batteries,which is *** materials not only offer an electron pathway to help Zn deposition onto NVPC surface,but also enhance the zinc nucleophilicity of Na_(3)V_(2)(PO_(4))_(3).Hence,this hybrid coating layer can tune zinc deposition and resist side reactions such as hydrogen generation and Zn metal ***,a symmetrical battery with NVPC@Zn electrode displays highly reversible plating/stripping behavior with a long cycle lifespan over 1800 h at2 mA cm^(-2),much better than carbon and Na_(3)V_(2)(PO_(4))_(3)solely modified Zn *** the Na_(3)V_(2)(PO_(4))_(3)is replaced with zincophobic Al2O3or zincophilic V2O3,the stability of the modified zinc anodes is also *** strategy expands the option of zincophilic materials and provides a general and effective way to stabilize the Zn electrode.

关键词： Zinc-ion batteries Zinc anode Carbon enhanced nucleophilicity Zincophilic particle regulation

Topological Confinement in Reversibly Interlocked Polymer Networks

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Chinese Journal of Polymer Science 2024年第2期42卷 133-140,I0004页

作者： Wan-Ting Dai Zhen-Hua Xie yu-Bin Ke Yang You Min-Zhi Rong ming-qiu Zhang Key Laboratory for Polymeric Composite and Functional Materials of Ministry of Education GD HPPC LabIGCMESchool of ChemistrySun Yat-sen UniversityGuangzhou510275China Spallation Neutron Source Science Center China Spallation Neutron SourceDongguan523803China Institute of High Energy Physics Chinese Academy of SciencesBeijing100049China College of Materials and Metallurgy Guizhou UniversityGuiyang550025China

Recently, we reported a series of reversibly interlocked polymer networks(RILNs), whose mechanical robustness and functionalities improvement was believed to be derived from topological interlocking of two sub-networks, although the direct evidence for the deduction is still lacking. Herein, a specially-designed RILNs system, in which the inter-component hydrogen bonds can be shielded as needed, was prepared and used to study the micro-structures of RILNs, aiming to verify the existence of mechanical interlocking in RILNs. By changing the pH of the swelling solvent, the effect exerted by the inter-component non-covalent bonds was eliminated, so detailed information of the networks structure was exposed. The small angle X-ray scattering(SAXS) and small-angle neutron scattering(SANS) results indicated that swelling-induced structural evolution of the two sub-networks mutually affected each other, even when the inter-component hydrogen bonds were absent, proving the presence of topological interlocking. The findings may help to draw a more accurate physical image and reveal the detailed structureproperty relationship of RILNs.

关键词： Reversibly interlocked polymer networks Small angle X-ray scattering Small-angle neutron scattering Topological confinement

Amorphous core-shell NiMoP@CuNWs rod-like structure with hydrophilicity feature for efficient hydrogen production in neutral media

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Chinese Journal of Catalysis 2024年第8期63卷 154-163页

作者： Jiayong Xiao Chao Jiang Hui Zhang Zhuo Xing ming qiu Ying yu College of Physical Science and Technology Central China Normal UniversityWuhan 430079HubeiChina

Using interface engineering,a highly efficient catalyst with a shell@core structure was successfully synthesized by growing an amorphous material composed of Ni,Mo,and P on Cu nanowires(Ni-MoP@CuNWs).This catalyst only requires an overpotential of 35 mV to reach a current density of 10 mA cm^(-2).The exceptional hydrogen evolution reaction(HER)activity is attributed to the unique amorphous rod-like nature of NiMoP@CuNWs,which possesses a special hydrophilic feature,en-hances mass transfer,promotes effective contact between the electrode and electrolyte solution,and exposes more active sites during the catalytic *** functional theory revealed that the introduction of Mo weakens the binding strength of the Ni site on the catalyst surface with the H atom and promotes the desorption process of the H_(2)product *** to its facile syn-thesis,low cost,and high catalytic performance,this electrocatalyst is a promising option for com-mercial applications as a water electrolysis catalyst.

关键词： Amorphous Three-dimensional core-shell Electrodeposition Neutral electrolyte Electrocatalyst Hydrogen evolution reaction

Production induced fracture closure of deep shale gas well under thermo-hydro-mechanical conditions

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Petroleum Science 2024年第3期21卷 1796-1813页

作者： Shi-ming Wei Yang Xia Yan Jin Xu-Yang Guo Jing-yu Zi Kai-Xuan qiu Si-yuan Chen College of Science China University of Petroleum(Beijing)Beijing102249China CNOOC Research Institute Ltd Beijing100028China The University of Hong Kong Hong Kong999077China

Deep shale gas reservoirs have geological characteristics of high temperature,high pressure,high stress,and inferior ability to pass through *** multi-stage fractured horizontal well is the key to exploiting the deep shale gas ***,during the production process,the effectiveness of the hydraulic fracture network decreases with the closure of fractures,which accelerates the decline of shale gas *** this paper,we addressed the problems of unclear fracture closure mechanisms and low accuracy of shale gas production prediction during deep shale gas *** we established the fluid—solid—heat coupled model coupling the deformation and fluid flow among the fracture surface,proppant and the shale *** the fluid—solid—heat coupled model was applied to the fracture network,it was well solved by our numerical method named discontinuous discrete fracture *** with the conventional discrete fracture method,the discontinuous discrete fracture method can describe the three-dimensional morphology of the fracture while considering the effect of the change of fracture surface permeation coefficient on the coupled fracture—matrix flow and describing the displacement discontinuity across the *** simulations revealed that the degree of fracture closure increases as the production time proceeds,and the degree of closure of the secondary fractures is higher than that of the primary *** creep and proppant embedment both increase the degree of fracture *** reduction in fracture surface permeability due to proppant embedment reduces the rate of fluid transfer between matrix and fracture,which has often been overlooked in the ***,it significantly impacts shale gas production,with calculations showing a 24.7%cumulative three-year yield *** study is helpful to understand the mechanism of hydraulic fracture ***,it provides the theoretical guidance for maintaining the long

关键词： Shalegas Fracture closure Fluid-solid-heat coupling Discontinuous discrete fracture

Double active sites promoting hydrogen evolution activity and stability of CoRuOH/Co_(2)P by rapid hydrolysis

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Chinese Chemical Letters 2024年第7期35卷 206-211页

作者： Bin Dong Ning yu qiu-yue Wang Jing-Ke Ren Xin-yu Zhang Zhi-Jie Zhang Ruo-Yao Fan Da-Peng Liu Yong-ming Chai State Key Laboratory of Heavy Oil Processing College of Chemistry and Chemical EngineeringChina University of Petroleum(East China)Qingdao 266580China

Cobalt-based phosphides show excellent hydrogen evolution reaction(HER)performance,however,improving the intrinsic activity and stability of it in alkaline electrolyte still remains a ***,CoRuOH/Co_(2)P/CF with heterojunction structure was developed by means of molten salt and rapid hydrolysis(30 s).The OH-from rapid surface hydrolysis of Co_(2)P as a hydrogen adsorption site can facilitate the formation of thin CoRuOH layer as a water dissociation site,which may bring out better synergistic effect for alkaline ***,the covering of CoRuOH can improve the stability of Co_(2)P for *** drives at 100 mA/cm^(2),it only requires overpotential of 81 mV in 1.0 mol/L KOH(25℃).Even at higher current density(1000 mA/cm^(2)),CoRuOH/Co_(2)P/CF can also operate stability for at least 100 *** coupling with NiFe-LDH/IF in a two-electrode system,the voltage of NiFe-LDH/IF(+)||CoRuOH/Co_(2)P/CF(-)at 1000 mA/cm^(2)is merely 1.77 V with 100 h,demonstrating great potential for water *** implementation of this work provides a new strategy and reference for the further improvement of transition metal phosphides as HER electrocatalysts.

关键词： CoRuOH/Co_(2)P/CF Enhanced activity and stability Double active site Large current density Hydrogen evolution reaction

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Train-induced aerodynamic characteristics of vertical sound barriers influenced by several factors

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Railway Engineering Science 2024年第2期32卷 177-193页

作者： Xiaowei qiu Xiaozhen Li Jing Zheng ming Wang State Key Laboratory of Bridge Intelligent and Green Construction Southwest Jiaotong UniversityChengdu 611756SichuanChina Wind Engineering Key Laboratory of Sichuan Province Southwest Jiaotong UniversityChengdu 611756SichuanChina School of Architecture and Civil Engineering West Anhui UniversityLu’anAnhuiChina

Investigations into the aerodynamic properties of vertical sound barriers exposed to high-speed operations employ computational fluid *** primary focus of this research is to evaluate the influence of train speed and the distance(D)from the track centerline under various operating *** findings elucidate a marked elevation in the aerodynamic effect amplitude on sound barriers as train speeds *** single-train passages,the aerodynamic effect amplitude manifests a direct relationship with the square of the train *** two trains pass each other,the aerodynamic amplitude intensifies due to an additional aerodynamic increment on the sound *** increment exhibits an approximate quadratic correlation with the retrograde train ***,the impact of high-speed trains on sound barrier aerodynamics surpasses that of low-speed trains,and this discrepancy amplifies with larger speed differentials between ***,the train-induced aerodynamic effect diminishes significantly with greater distance(D),with occurrences of pressure coefficient(CP)exceeding the standard thresholds during dual-train *** study culminates in the formulation of universal equations for quantifying the influence of train speed and distance(D)on sound barrier aerodynamic characteristics across various operational scenarios.

关键词： Aerodynamic characteristic Sound barrier Two trains passing each other Distance from track centerline CFD simulation

A bHLH transcription factor,CsSPT,regulates high-temperature resistance in cucumber

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Horticultural Plant Journal 2024年第2期10卷 503-514页

作者： Yonggui Liang Chenyu Yang Fangyan ming Bingwei yu Zhihua Cheng Yixi Wang Zhengkun qiu Xiaolan Zhang Bihao Cao Shuangshuang Yan Key Laboratory of Biology and Genetic Improvement of Horticultural Crops(South China) Ministry of Agriculture and Rural AffairsGuangdong Vegetable Engineering and Technology Research CenterCollege of HorticultureSouth China Agricultural UniversityGuangzhouGuangdong 510642China State Key Laboratories of Agrobiotechnology Beijing Key Laboratory of Growth and Developmental Regulation for Protected Vegetable CropsMOE Joint Laboratory for International Cooperation in Crop Molecular BreedingChina Agricultural UniversityBeijing 100193China

High-temperature stress threatens the growth and yield of crops. Basic helix-loop-helix(bHLH) transcription factors(TFs) have been shown to play important roles in regulating high-temperature resistance in plants. However, the bHLH TFs responsible for high-temperature tolerance in cucumbers have not been identified. We used transcriptome profiling to screen the high temperature-responsive candidate bHLH TFs in cucumber. Here, we found that the expression of 75 CsbHLH genes was altered under high-temperature stress. The expression of the CsSPT gene was induced by high temperatures in TT(Thermotolerant) cucumber plants. However, the Csspt mutant plants obtained by the CRISPR-Cas9 system showed severe thermosensitive symptoms, including wilted leaves with brown margins and reduced root density and cell *** Csspt mutant plants also exhibited elevated H_(2)O_(2) levels and down-regulated photosystem-related genes under normal ***, there were high relative electrolytic leakage(REC), malondialdehyde(MDA), glutathione(GSH), and superoxide radical(O_(2)^(·-)) levels in the Csspt mutant plants, with decreased Proline content after the high-temperature treatment. Transcriptome analysis showed that the photosystem and chloroplast activities in Csspt mutant plants were extremely disrupted by the high-temperature stress compared with wildtype(WT) plants. Moreover, the plant hormone signal transduction, as well as MAPK and calcium signaling pathways were activated in Csspt mutant plants under high-temperature stress. The HSF and HSP family genes shared the same upregulated expression patterns in Csspt and WT plants under high-temperature conditions. However, most bHLH, NAC, and bZIP family genes were significantly down-regulated by heat in Csspt mutant plants. Thus, these results demonstrated that CsSPT regulated the high-temperature response by recruiting photosynthesis components, signaling pathway molecules, and transcription factors. Our results pro

关键词： Cucumber bHLH CsSPT Photosynthesis High temperature

Buried interface management via bifunctional NH_(4)BF_(4)towards efficient CsPbI_(2)Br solar cells with a V_(oc)over 1.4 V

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Journal of Energy Chemistry 2024年第2期89卷 364-370,I0009页

作者： Fazheng qiu ming-Hua Li Jinpeng Wu Jin-Song Hu School of Materials Science and Engineering NingboTech UniversityNingbo 315100ZhejiangChina Beijing National Laboratory for Molecular Sciences(BNLMS) Institute of ChemistryChinese Academy of SciencesBeijing 100190China College of Chemical Engineering Beijing Advanced Innovation Center for Soft Matter Science and EngineeringBeijing University of Chemical TechnologyBeijing 100029China School of Chemical Sciences University of Chinese Academy of SciencesBeijing 100049China

CsPbI_(2)Br perovskite solar cells(PSCs)have drawn tremendous attention due to their suitable bandgap,excellent photothermal stability,and great potential as an ideal candidate for top cells in tandem solar ***,the abundant defects at the buried interface and perovskite layer induce severe charge recombination,resulting in the open-circuit voltage(V_(oc))output and stability much lower than ***,a novel buried interface management strategy is developed to regulate interfacial carrier dynamics and CsPbI_(2)Br defects by introducing ammonium tetrafluoroborate(NH_(4)BF_(4)),thereby resulting in both high CsPbI_(2)Br crystallization and minimized interfacial energy ***,NH_(4)^(+)ions could preferentially heal hydroxyl groups on the SnO_(2)surface and balance energy level alignment between SnO_(2)and CsPbI_(2)Br,enhancing charge transport efficiency,while BF_(4)^(-)anions as a quasi-halogen regulate crystal growth of CsPbI_(2)Br,thus reducing perovskite ***,it is proved that eliminating hydroxyl groups at the buried interface enhances the iodide migration activation energy of CsPbI_(2)Br for strengthening the phase *** a result,the optimized CsPbI_(2)Br PSCs realize a remarkable efficiency of 17.09%and an ultrahigh V_(oc)output of 1.43 V,which is one of the highest values for CsPbI_(2)Br PSCs.

关键词： Inorganic perovskite Buried interface Defect Stability Open-circuit voltage loss