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Universal insertion of molecules in ionic compounds under pressure

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National Science Review 2024年第1期11卷 120-128页

作者： Feng peng Yanming Ma Chris j.Pickard Hanyu Liu Maosheng Miao College of Physics and Electronic Information Luoyang Normal University Department of Chemistry and Biochemistry California State University Northridge State Key Laboratory of Superhard Materials & Key Laboratory of Material Simulation Methods and Software of Ministry of Education College of Physics Jilin University International Center of Future Science Jilin University Department of Materials Science & Metallurgy University of Cambridge Advanced Institute for Materials Research Tohoku University Department of Earth Science University of California Santa Barbara

Using first-principles calculations and crystal structure search methods, we found that many covalently bonded molecules such as H2, N2, CO2, NH3, H2O and CH4may react with NaC l, a prototype ionic solid,and form stable compounds under pressure while retaining their molecular structure. These molecules,despite whether they are homonuclear or heteronuclear, polar or non-polar, small or large, do not show strong chemical interactions with surrounding Na and Cl ions. In contrast, the most stable molecule among all examples, N2, is found to transform into cyclo-N5-anions while reacting with NaC l under high pressures. It provides a new route to synthesize pentazolates, which are promising green energy materials with high energy density. Our work demonstrates a unique and universal hybridization propensity of covalently bonded molecules and solid compounds under pressure. This surprising miscibility suggests possible mixing regions between the molecular and rock layers in the interiors of large planets.

关键词： molecule-solid hybrid materials high-pressure crystal structure prediction density functional theory planet interior

Leflunomide: A versatile additive for defect reduction, enhanced optoelectronic properties and environmental stability of perovskite films

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Nano Research 2024年第4期17卷 2628-2637页

作者： Dingyue Sun Ming peng Taijin Wang Longju Yi Shizuo Zhang Feng Liu Gary j.Cheng The Institute of Technological Sciences Wuhan UniversityWuhan 430072China School of Power and Mechanical Engineering Wuhan UniversityWuhan 430072China School of Industrial Engineering Purdue UniversityWest LafayetteIN 47906USA

The development of perovskite photoelectric devices with excellent performance is largely dependent on the defects in the perovskite *** address this issue,a specific drug,leflunomide(LF,C_(12)H_(9)F_(3)N_(2)O_(2)),was incorporated into the perovskite to reduce defects and improve its photoelectric *** is believed that the C=O bond on LF molecule can interact with the uncoordinated Pb2+of the perovskite,thereby reducing non-radiative *** novel approach of incorporating LF into perovskite films has the potential to revolutionize the development of high-performance perovskite photoelectric *** trifluoromethyl functional(–CF_(3))group on LF can form a protective layer on the surface of the perovskite film,shielding it from water ***,LF can be utilized to alter the nucleation position of perovskite,thus minimizing the number of defects and optimizing the film ***,the LF-doped perovskite film displays low trap density and high photoelectric *** LF-doped perovskite film showed a trap density of 8.28×10^(11),which is notably lower than the 2.04×10^(12) of the perovskite film without *** responsivity and detectivity of the LF-doped perovskite photodetector were 0.771 A/W and 2.81×10^(11) jones,respectively,which are much higher than the 0.23 A/W and 1.06×10^(10) jones of the LF-undoped perovskite ***,the LF-doped photodetector maintained an initial photocurrent of 86%after 30 days of storage in air,indicating drastically increased environmental *** strongly suggests that LF is an effective additive for perovskites utilized in optoelectronic devices with high performance.

关键词： leflunomide additive engineering defect passivation perovskite

Fabrication of Molecularly Imprinted Electrospun Nanofibers with Mono-amidoxime Functional Ligand for Efficient Decontamination of Toxic Organophosphates

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Chinese journal of Polymer Science 2024年第4期42卷 446-456页

作者： Lan Wang peng jiang Ya-Lin Niu jun-peng Cao Tian-Ying Guo Key Laboratory of Functional Polymer Materials Ministry of EducationInstitute of Polymer ChemistryCollege of Chemistry and Frontier Science Center for the Creation of New Organic SubstancesNankai UniversityTianjin300071China

There is an urgent imperative to discover practical and efficacious artificial catalysts for the expeditious decontamination of toxic organophosphates. Herein, we propose a novel molecularly imprinted approach utilizing electrospun fiber scaffolds. Specifically, an amidoxime-based functional polymer (PMAOX) has been synthesized, which contains amidoxime groups that can act as nucleophiles and ligands for the formation of catalytic active sites. This polymer was blended with polyacrylonitrile (PAN), a well-processable material, to prepare a nanofiber mat using electrospinning techniques. Then, the amidoxime side groups on fiber surface were further cross-linked after the molecular coordination of templates to complete the molecularly imprinting process. This approach can not only enhance the content of functional molecularly imprinted polymers without affecting structural stability, but also combines surface MI technology to fully expose and leverage the advantages of active sites. The as prepared molecularly imprinted electrospun nanofibers MIF-Zn-PMAOX/PAN-6/4 catalyzes the degradation of paraoxon with a half-life of 32 min, and MIF-Ag-PMAOX/PAN catalyzes the degradation of parathion with a half-life of 18 min. The maximum catalytic rate evidence rate enhancements nearly 3700-fold of the self-hydrolysis. Thus, the mono-amidoxime based molecularly imprinted fibers demonstrate the versatility and superiority as self-detoxifying for organophosphates.

关键词： Organophosphateshydrolysis Electrospinning Molecular imprinting

Resource Allocation to Minimize the Makespan with Multi-Resource Operations

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journal of Systems Science & Complexity 2024年第5期37卷 2054-2070页

作者： WENG Wuyan CHU Chengbin WU peng School of Economics and Management Fuzhou University Univ Gustave Eiffel ESIEE Paris&COSYS-GRETTIA

This paper investigates a new resource-allocation problem involving multi-resource operations, where completing an operation requires simultaneous use of multiple(renewable) resources,probably of different types. The goal of the study is to provide a solution method that minimizes the makespan. The authors formulate the problem into a novel mixed-integer linear program(MILP)model. To efficiently solve practical-sized instances, an exact Benders decomposition algorithm is developed. This algorithm divides the original problem into a master problem of allocating resources and a subproblem of calculating the makespan, and both are linked via Benders cuts. The convergence is sped up by improving the mathematical model and embedding the variable neighborhood search algorithm. Compared with CPLEX, a commonly used MILP solver, the computational results demonstrate that the proposed algorithm provides tighter upper and lower bounds in most instances. In particular,compared with CPLEX, the proposed method can on average improve the upper and lower bounds by 4.76% and 4.39%, respectively, in solving practical-sized instances.

关键词： Benders decomposition multi-resources operations resource allocation

Multicolored Bipartite Ramsey Numbers of Large Cycles

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Acta Mathematicae Applicatae Sinica 2024年第2期40卷 347-357页

作者： Shao-qiang LIU Yue-jian peng College of Mathematics and Statistics Hanshan Normal UniversityChaozhou 521041China School of Mathematics Hunan UniversityChangsha 410082China

For an integer r≥2 and bipartite graphs Hi,where 1≤i≤r,the bipartite Ramsey number br(H1,H2,…,Hr)is the minimum integer N such that any r-edge coloring of the complete bipartite graph KN;N contains a monochromatic subgraph isomorphic to Hi in color i for some 1≤i≤*** show that if r≥3;α1,α2>0,αj+2≥[(j+2)!-1]Σi=1^(j+1)α1 for j=1,2…r-2,then br(C2[α1n],C2[α2n],…,C2[αrn]=(Σ=j=1^(r)a j+o(1))n.

关键词： ramsey number bipartite ramsey number regularity lemma

Guanine-derived F,N co-doped carbon-shell encapsulated iron carbide nanoparticles for enhanced CO_(2)electroreduction activity

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Nano Research 2024年第6期17卷 4744-4752页

作者： Shuo Chen Lishun Pei Ying peng Xuefei Zhang Zailai Xie Key Laboratory of Advanced Carbon-Based Functional Materials(Fujian Province University) Fuzhou UniversityFuzhou 350016China

The development of highly selective,cost-effective,and energy-efficient electrocatalysts is critical for carbon dioxide reduction reaction(CO_(2)RR)to produce high-value ***,we propose a facile strategy to obtain F,N co-doped carbon-coated iron carbide(Fe3C)nanoparticles by using biomolecule guanine and hexadecafluorophthalocyanine iron as raw ***,this method involves only one-step pyrolysis and does not require any guiding agent or sacrificial *** from the advantageous surface microenvironment adjustments achieved through graphitic N(GN)and F co-doping,Fe3C@NF-G-1000 demonstrates exceptional efficacy in the electroreduction of CO_(2)to carbon monoxide(CO)with an impressive Faradic efficiency(FEco)up to 98%at the potential of−0.55 V(*** hydrogen electrode(RHE)).Furthermore,it delivers a remarkable current density of up to−43 mA·cm^(−2)and exhibits virtually no current attenuation over a span of 20 h within the flow *** from density functional theory(DFT)calculations reveal that the composite structure of GN and F co-doped graphitic layer and Fe3C exhibits different electron density distributions from that of iron carbide *** is attributed to the synergistic effect of the composite structure leading to the enrichment of electrons in the graphite layer on the surface,which contributes to the stability of the key reaction intermediate*COOH,thus,resulting in an enhanced catalytic activity and ***,this work introduces a new and promising approach to the design of green and low-cost carbon-coated metal materials for CO_(2)reduction reactions.

关键词： guanine F,N co-doped carbon dioxide reduction reaction(CO_(2)RR) Fe-based catalyst

Enhanced and asymmetric signatures of hybridization at climatic margins: Evidence from closely related dioecious fig species

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Plant Diversity 2024年第2期46卷 181-193页

作者： jian-Feng Huang Clive T.Darwell Yan-Qiong peng CAS Key Laboratory of Tropical Forest Ecology Xishuangbanna Tropical Botanical GardenChinese Academy of SciencesMengla 666303China National Center for Genetic Engineering and Biotechnology(BIOTEC) 113 Thailand Science ParkPhahonyothin RoadKhlong NuengKhlong LuangPathum Thani 12120Thailand

Hybridization plays a significant role in biological evolution. However, it is not clear whether ecological contingency differentially influences likelihood of hybridization, particularly at ecological margins where parental species may exhibit reduced fitnesses. Moreover, it is unknown whether future ecosystem change will increase the prevalence of hybridization. Ficus heterostyla and F. squamosa are closely related species co-distributed from southern Thailand to southwest China where hybridization, yielding viable seeds, has been documented. As a robust test of ecological factors driving hybridization, we investigated spatial hybridization signatures based on nuclear microsatellites from extensive population sampling across a widespread contact range. Both species showed high population differentiation and strong patterns of isolation by distance. Admixture estimates exposed asymmetric interspecific gene *** of hybridization increase significantly towards higher latitude zones, peaking at the northern climatic margins. Geographic variation in reproductive phenology combined with ecologically challenging marginal habitats may promote this phenomenon. Our work is a first systematic evaluation of such patterns in a comprehensive, latitudinally-based clinal context, and indicates that tendency to hybridize appears strongly influenced by environmental conditions. Moreover, that future climate change scenarios will likely alter and possibly augment cases of hybridization at ecosystem scales.

关键词： Hybridization Heterospecific visitation Fig Pollinator wasp Asymmetric gene flow

Emerging mechanisms and implications of c GAS-STING signaling in cancer immunotherapy strategies

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Cancer Biology & Medicine 2024年第1期21卷 45-64页

作者： jiawen Zhang Sihui Yu Qiao peng Ping Wang Lan Fang Tongji University Cancer Center Shanghai Tenth People’s HospitalSchool of MedicineTongji UniversityShanghai 200072China Reproductive Medicine Center Department of Obstetrics and GynecologyShanghai General HospitalShanghai Jiao Tong University School of MedicineShanghai 201620China Department of Obstetrics and Gynecology Zhongshan HospitalFudan UniversityShanghai 200032China

The intricate interplay between the human immune system and cancer development underscores the central role of immunotherapy in cancer *** this landscape,the innate immune system,a critical sentinel protecting against tumor incursion,is a key *** cyclic GMP-AMP synthase(c GAS)and stimulator of interferon genes(STING)pathway has been found to be a linchpin of innate immunity:activation of this signaling pathway orchestrates the production of type I interferon(IFN-α/β),thus fostering the maturation,differentiation,and mobilization of immune effectors in the tumor ***,STING activation facilitates the release and presentation of tumor antigens,and therefore is an attractive target for cancer *** strategies to activate the STING pathway,including use of pharmacological agonists,have made substantial advancements,particularly when combined with immune checkpoint *** approaches have shown promise in preclinical and clinical settings,by enhancing patient survival *** review describes the evolving understanding of the c GAS-STING pathway's involvement in tumor biology and ***,this review explores classical and non-classical STING agonists,providing insights into their mechanisms of action and potential for optimizing immunotherapy *** challenges and complexities,the c GAS-STING pathway,a promising avenue for enhancing cancer treatment efficacy,has the potential to revolutionize patient outcomes.

关键词： cGAS-STING pathway type I interferon cyclic dinucleotide STING agonist cancer immunotherapy

A disk I/O optimized system for concurrent graph processing jobs

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Frontiers of Computer Science 2024年第3期18卷 13-29页

作者： Xianghao XU Fang WANG Hong jIANG Yongli CHENG Dan FENG peng FANG School of Computer Science and Engineering Nanjing University of Science and TechnologyNanjing 210094China Wuhan National Laboratory for Optoelectronics Huazhong University of Science and TechnologyWuhan 430074China Department of Computer Science&Engineering University of Texas at ArlingtonArlingtonTX 76019USA College of Computer and Data Science Fuzhou UniversityFuzhou 350108China Zhejiang Lab Hangzhou 311121China

In order to analyze and process the large graphs with high cost efficiency,researchers have developed a number of out-of-core graph processing systems in recent years based on just one commodity *** the other hand,with the rapidly growing need of analyzing graphs in the real-world,graph processing systems have to efficiently handle massive concurrent graph processing(CGP)***,due to the inherent design for single graph processing job,existing out-of-core graph processing systems usually incur unnecessary data accesses and severe competition of I/O bandwidth when handling the CGP *** this paper,we propose GraphCP,a disk I/O optimized out-of-core graph processing system that efficiently supports the processing of CGP *** proposes a benefit-aware sharing execution model to share the I/O access and processing of graph data among the CGP jobs and adaptively schedule the graph data loading based on the states of vertices,which efficiently overcomes above challenges faced by existing out-of-core graph processing ***,GraphCP adopts a dependency-based future-vertex updating model so as to reduce disk I/Os in the future *** addition,GraphCP organizes the graph data with a Source-Sorted Sub-Block graph representation for better processing capacity and I/O access *** evaluation results show that GraphCP is 20.5×and 8.9×faster than two out-of-core graph processing systems GridGraph and GraphZ,and 3.5×and 1.7×faster than two state-of-art concurrent graph processing systems Seraph and GraphSO.

关键词： graph processing disk I/O concurrent jobs