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Interatomic Potentials for NiZr Alloys from Experimental and Ab initio Calculations

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Chemical Research in Chinese Universities 2002年第1期18卷 38-41页

作者： TAN Kai, LIN Meng-hai , wang nan-qin and ZHANG Qian-er Department of Chemistry,Xiamen University,Xiamen 361005,P.R.China Xiamen Univ Dept Chem Xiamen 361005 Peoples R China

We applied an approach to the development of many-body interatomic potentials for NiZr alloys,gaining an improved accuracy and *** functional form of the potential is that of the embedded method,but it has been improved as follows. (1) The database used for the development of the potential includes both experimental data and a large set of energies of different structures of the alloys generated by Fab initio calculations. (2) The optimum parametrization of the potential for the given database is obtained by fitting. Using this approach we developed reliable interatomic potentials for Ni and Zr. The potential accurately reproduces basic equilibrium properties of the alloys.

关键词： Ab initio NiZr alloy Many-body interatomic potential

The Coarse l^(p)-Novikov Conjecture and Banach Spaces with Property(H)

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Chinese Annals of Mathematics,Series B 2024年第2期45卷 193-220页

作者： Huan wang qin wang Research Center for Operator Algebras School of Mathematical SciencesEast China Normal UniversityShanghai 200241China Key Laboratory of MEA Ministry of Educationand Shanghai Key Laboratory of PMMPEast China Normal UniversityShanghai 200241China

In this paper,for 1

关键词： The coarse l^(p)-Novikov conjecture Banach spaces with Property(H) Coarse geometry K-Theory

An Icy Worlds life detection strategy based on Exo-AUV

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Science China Earth Sciences 2024年第11期67卷 3515-3535页

作者： Bin wang Hongde qin National Key Laboratory of Autonomous Marine Vehicle Technology Harbin Engineering University Shipbuilding Engineering College Harbin Engineering University

In the solar system, Icy Worlds such as Europa and Enceladus hold great potential for extraterrestrial life and may provide humanity an answer, within this century, to the age-old question of life beyond Earth. Exo-AUV technology shows promise in life detection in the icy shell, at the ice-water interface and on the seafloor of exo-ocean. Space agencies, including NASA and DLR, are enthusiastic about deploying Exo-AUVs to explore life in these regions. However, the where and how to find life, the technologies to be utilized and the goals to be achieved are crucial aspects for future Exo-AUV life detection missions on Icy Worlds. This study delves into a hypothetical mission of life detection on Europa, discussing science goals,detectable objects, potential regions and biogenic analysis for Icy Worlds. It proposes a life detection strategy for Icy Worlds based on Exo-AUVs, presents key contextual elements for Exo-AUV operations, outlines technological requirements for hull,payloads and autonomy, introduces the current state of Exo-AUV research and addresses existing challenges. This study also suggests a roadmap for conceptual development of Exo-AUV and a Concept of Operations for Multiple Exo-AUV System(ConOps for MEAS). This system aims to assist planetary scientists and astrobiologists in exploring Icy Worlds, identifying robust biosignatures and potentially discovering extant organisms, even prebiotic chemical systems.

关键词： Icy Worlds Europa Life detection Biological potential Exo-AUV

MECHANISM OF METHANOL DECOMPOSITION ON CLEAN AND OXYGEN-MODIFIED Fe,Cu SURFACES:BOND-ORDER CONSERVATION APPROACH

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Journal of Energy Chemistry 1993年第3期 185-194页

作者： wang nan-qin XIA Wen-Sheng ZHANG Qian-Er Department of Chemistry, Xiamen University Xiamen, Fujian 361005

Bond-order conservation-Morse potential （BOC-MP） approach hasbeen used to study the mechanism of methanol decomposition on the clean andoxygen-modified Fe（100）, Cu （100） surfaces. On the clean Cu （100） surfacemethanol was adsorbed in molecular forms and desorbed without dissociation,but on the clean Fe（100） surface it decomposed via a methoxy （CH3O） inter-mediate into carbon monoxide （CO） and hydrogen （H2） mainly, or into methyl（CH3） and hydroxyl （OH） species directly. The thermal stability of methoxyincreased in the presence of pre-adsorbed oxygen（O3）. Hollow site O3poisonedthe decomposition of methanol, but non-hollow site O3promoted the decomposi-tion of methanol into the methoxy, which decomposed and selectively led to theformation of formaldehyde （H2CO） on oxygen-modified Cu surfaces. The for-mation of formaldehyde via a disproportionation reaction of methoxy is also dis-cussed.

关键词： Fe MECHANISM OF METHANOL DECOMPOSITION ON CLEAN AND OXYGEN-MODIFIED Fe,Cu SURFACES OHC Cu

DECOMPOSITION OF METHANOL ON METAL SURFACES:BOND-ORDER CONSERVATION APPROACH

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Journal of Energy Chemistry 1993年第2期 100-108页

作者： XIA Wen-Sheng wang nan-qin ZHANG Qian-Er Department of Chemistry,Xiamen University,Xiamen,Fujian 361005

Bond-Order Conservation-Morse Potential（BOC-MP）approach hasbeen used to study the decomposition of methanol（CH3OH）onFe（111）,Pd（111）,Pt（111）and Cu（111）*** result shows:The scission of O-H,C-O bond in methanol occurs on Fe,but O-H bond is activated on Cu,andO-H,C-O bonds are activated on Pd,Pt.O-H bond is broken into methoxy（CH3Os）,up to the final product（CO）.C-O bond is broken into(CH2.+H2O3),then leads to the formation of hydrogenated species CH3.2,CH4.8on Ptand Pal,while broken into either(CH2,s+H2Os)or(CH3,s+OHs)on *** selectivity of methanol decomposition and the thermal stability of methoxyincrease in the order of Fe更多还原AbstractFilter('ChDivSummary', 'ChDivSummaryMore', 'ChDivSummaryReset');

关键词： Pt

Banxia Xiexin Decoction Alleviated Cerebral Glucose Metabolism Disorder by Regulating Intestinal Microbiota in APP/PS1 Mice

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Chinese Journal of Integrative Medicine 2024年第8期30卷 701-712页

作者： GAO Chen-yan qin Gao-feng ZHENG Ming-cui TIAN Mei-jing HE Yan-nan wang Peng-wen Key Laboratory of Chinese Internal Medicine of Ministry of Education and Beijing Dongzhimen HospitalBeijing University of Chinese MedicineBeijing100700China Neurology Department Binzhou Medical University HospitalBinzhouShandong Province256603China

Objective To identify whether Banxia Xiexin Decoction(BXD)alleviates cerebral glucose metabolism disorder by intestinal microbiota regulation in APP/PS1 *** Forty-five 3-month-old male APP/PS1 mice were divided into 3 groups using a random number table(n=15 per group),including a model group(MG),a liraglutide group(LG)and a BXD group(BG).Fifteen 3-month-old male C57BL/6J wild-type mice were used as the control group(CG).Mice in the BG were administered BXD granules by gavage at a dose of 6 g/(kg·d)for 3 months,while mice in the LG were injected intraperitoneally once daily with Liraglutide Injection(25 nmol/kg)for 3 ***,liquid chromatography with tandem-mass spectrometry was used to analyze the active components of BXD granules and the medicated serum of ***,the cognitive deficits,Aβpathological change and synaptic plasticity markers,including synaptophysin(SYP)and postsynaptic density protein 95(PSD95),were measured in APP/PS1 *** glucose uptake was detected by micropositron emission *** microbial constituents were detected by 16S rRNA *** levels of intestinal glucagon-like peptide 1(GLP-1)and cerebral GLP-1 receptor(GLP-1R),as well as the phosphoinositide-3-kinase/protein kinase B/glycogen synthase kinase-3β(PI3K/Akt/GSK3β)insulin signaling pathway were determined by immunohistochemical(IHC)staining and Western blot analysis,*** BXD ameliorated cognitive deficits and Aβpathological features(P<0.01).The expressions of SYP and PSD95 in the BG were higher than those in the MG(P<0.01).Brain glucose uptake in the BG was higher than that in the MG(P<0.01).The intestinal microbial composition in the BG was partially *** levels of intestinal GLP-1 in the BG were higher than those in the MG(P<0.01).Compared with the MG,the expression levels of hippocampal GLP-1R,Akt,PI3K and p-PI3K in the BG were significantly increased(P<0.01),while the levels of GSK3βwere reduced(P<0.01).Conclusion BXD

关键词： Banxia Xiexin Decoction Alzheimer's disease intestinal microbiota glucagon-like peptide 1 cerebral insulin resistance phosphoinositide-3-kinase/proteinkinase B/glycogen synthase kinase-3β Chinese medicine

Recent advances in the culture-independent discovery of natural products using metagenomic approaches

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Chinese Journal of Natural Medicines 2024年第2期22卷 100-111页

作者： SHEN Yiping LIU nan wang Zongqiang Laboratory of Microbial Drug Discovery China Pharmaceutical UniversityNanjing 211198China

Natural products derived from bacterial sources have long been pivotal in the discovery of drug ***,the cultivation of only about 1%of bacteria in laboratory settings has left a significant portion of biosynthetic diversity hidden within the genomes of uncultured *** in sequencing technologies now enable the exploration of genetic material from these metagenomes through culture-independent *** approach involves extracting genetic sequences from environmental DNA and applying a hybrid methodology that combines functional screening,sequence tag-based homology screening,and bioinformatic-assisted chemical *** this process,numerous valuable natural products have been identified and synthesized from previously uncharted metagenomic *** paper provides an overview of the recent advancements in the utilization of culture-independent techniques for the discovery of novel biosynthetic gene clusters and bioactive small molecules within metagenomic libraries.

关键词： Metagenomics Culture-independent approach Natural product Functional screening Sequence tag-based homology screening Syn-BNP

Refining biome labeling for large-scale microbial community samples:Leveraging neural networks and transfer learning

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Environmental Science and Ecotechnology 2024年第1期17卷 128-137页

作者： nan wang Teng wang Kang Ning Key Laboratory of Molecular Biophysics of the Ministry of Education Hubei Key Laboratory of Bioinformatics and Molecular-imagingCenter of AI BiologyDepartment of Bioinformatics and Systems BiologyCollege of Life Science and TechnologyHuazhong University of Science and TechnologyWuhan430074HubeiChina

Microbiome research has generated an extensive amount of data,resulting in a wealth of publicly accessible *** annotation of these samples is crucial for effectively utilizing microbiome data across scientific ***,a notable challenge arises from the lack of essential annotations,particularly regarding collection location and sample biome information,which significantly hinders environmental microbiome *** this study,we introduce Meta-Sorter,a novel approach utilizing neural networks and transfer learning,to enhance biome labeling for thousands of microbiome samples in the MGnify database that have incomplete *** findings demonstrate that Meta-Sorter achieved a remarkable accuracy rate of 96.7%in classifying samples among the 16,507 lacking detailed biome ***,Meta-Sorter provides precise classifications for representative environmental samples that were previously ambiguously labeled as“Marine”in MGnify,thereby elucidating their specific origins in benthic and water column ***,Meta-Sorter effectively distinguishes samples derived from human-environment interactions,enabling clear differentiation between environmental and human-related *** improving the completeness of biome label information for numerous microbial community samples,our research facilitates more accurate knowledge discovery across diverse disciplines,with particular implications for environmental research.

关键词： Microbial community Transfer learning Sample classification Environmental scientific research Novel knowledge discovery

Utilizing a metal-forging inspired chain combing strategy to enhance properties and expand applications of Nylon 66 plastic via heat inducing

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nano Research 2024年第3期17卷 2164-2171页

作者： Junyu Yang Jiangwei Zhang nan wang Guangyuan Zhou Division of Energy Materials Daglian Institute of Chemical PhysicsChinese Academy of SciencesDalian 116023China Innovation Center of Energy Material and Chemistry College of Chemistry and Chemical EngineeringInner Mongolia UniversityHohhot 010021China

The mechanical properties of engineering plastics can be enhanced through effective surface mechanical treatment(SMT),which can be applied to various types of engineering plastics,eliminating the limitations of conventional polymer processing and could potentially extend their applications and improve their performance and reliability as structural-functional *** by metal forging,this work proposes a simple and effective SMT strategy to enhance the mechanical properties of polyamide 66(PA66).Tensile tests have shown that SMTed PA66 samples exhibit significant improvements in both Young’s modulus and ultimate tensile strength(UTS),with a 2104 MPa Young’s modulus,almost double that of the pristine samples,and a 35.56%increase in UTS,reaching 183 ***,the modulus within the localized SMTed surface layer could reach up to 14 GPa,which is approximately 14 times higher than that of the pristine *** Vickers hardness within the localized SMTed surface layer can be doubled,reaching 10.72 Hv,and the crystallinity can increase by approximately 20%compared to the untreated ***,force field molecular dynamics(FFMD)simulations were conducted to investigate the ternary relationship between the SMT method,PA66’s molecular structure,and its *** combination of MD simulations and versatile structural characterizations provides evidence that the SMT method’s mechanism,under heat induction,results in a chain-combing procedure that changes the polymer’s molecular morphology microscopically and enhances its mechanical properties macroscopically.

关键词： Nylon 66 mechanical properties hardness crystallinity structural characterizations molecular dynamics simulation