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Molecular Dynamics Numerical Simulation of Adsorption Characteristics and Exploitation Limits in Shale Oil Microscopic Pore Spaces

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Fluid Dynamics & Materials Processing 2024年第8期20卷 1915-1924页

作者： Guochen xu Taizhou Oil Production Plant Sinopec East China Oil and Gas CompanyTaizhou225300China

Microscopic pore structure in continental shale oil reservoirs is characterized by small pore throats and complex *** adsorption behavior of hydrocarbons on the pore walls exhibits unique physical and chemical ***,studying the adsorption morphology of hydrocarbon components in nanometer-sized pores and clarifying the exploitation limits of shale oil at the microscopic level are of great practical significance for the efficient development of continental shale *** this study,molecular dynamics simulations were employed to investigate the adsorption characteristics of various single-component shale oils in inorganic quartz fissures,and the influence of pore size and shale oil hydrocarbon composition on the adsorption properties in the pores was *** results show that different molecules have different adsorption capacities in shale oil pores,with lighter hydrocarbon components(C6H14)exhibiting stronger adsorption *** the same adsorbed molecule,the adsorption amount linearly increases with the increase in pore diameter,but larger pores contribute more to shale oil *** shale pores,the thickness of the adsorption layer formed by shale oil molecules ranges from 0.4 to 0.5 nm,which is similar to the width of alkane *** oil in the adsorbed state that is difficult to be exploited is mainly concentrated in the first adsorption *** them,the volume fraction of adsorbed shale oil in 6 nm shale pores is 40.8%,while the volume fraction of shale oil that is difficult to be exploited is 16.2%.

关键词： Shale oil utilization limit micro adsorption molecular dynamics simulation

TRIM21-dependent ultrasmall chiral gold nanoparticles for preventing microglia senescence against Alzheimer's disease

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Science China Chemistry 2024年第4期67卷 1360-1372页

作者： Meiru Lu Changlong Hao Liguang xu Feng Yu Jiwei Jiang Yanli Wang Jun xu Hua Kuang Chuanlai xu Maozhong Sun International Joint Research Laboratory for Biointerface and Biodetection State Key Laboratory of Food Science and ResourcesSchool of Food Science and TechnologyJiangnan UniversityWuxi 214122China Institute of Life Sciences Jiangsu UniversityZhenjiang 212013China Department of Neurology Beijing Tiantan HospitalCapital Medical UniversityBeijing 100050China National Clinical Research Center for Neurological Diseases Beijing 100070China

Tripartite motif 21(TRIM21)is an E3 ubiquitin ligase that shows great promise for protein degradation through ***,ultrasmall chiral gold nanoparticles(D-or L-NPs)modified by D-or L-glutathione ligands were *** conjugated with an NLR family pyrin domain-containing protein 3(NLRP3)antibody(D-NP-a NLRP3 or L-NP-a NLRP3),DNP-a NLRP3 showed effective delivery efficiency of the antibody into microglia and prevented Aβ-mediated microglia senescence,and p16^(ink4a),a marker of senescence,in the microglia was reduced by 90.3%±7.8% while L-NP-a NLRP3 decreased by 48.01%±3.1%.Mechanistic investigations revealed that the D-NP-a NLRP3((1.5±0.3)×10^(7)M^(-1))exhibited sixteen-fold larger binding affinity to transmembrane glycoprotein SLC3A2 than L-type((9.5±2.7)×10^(5)M^(-1)),which led to a high efficiency of antibody delivery and TRIM21-dependent NLRP3 ***,the blood-brain barrier(BBB)-crossing ability of chiral NP-a NLRP3 as well as NLRP3 degradation was demonstrated in *** APP/PS1 Alzheimer's disease(AD)model mice experiments exhibited a reduction of 89.7%±6.8% for the NLRP3 protein and 84.2±7.5% for p16^(ink4a)following the intravenous administration of D-NP-a NLRP3 once a week for 60 ***,the levels of the AD markers Aβ and phosphorylatedTau in the brains were reduced by 86.2%±8.2% and 81.6%±9.1%;these were 2.1-fold and 1.9-fold higher than those treated with L-NP-a NLRP3,*** studies provide a method to rescue AD-like pathologies and prevent senescence.

关键词： chiral gold nanoparticles amyloid-β NLRP3 TRIM21 senescence Alzheimer's disease

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A General Simulation Method for Complex Deformation of Irregular-Shaped Origami Configurations

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Acta Mechanica Solida Sinica 2024年第1期37卷 90-98页

作者： Zhaochen Dong Yichao Zhu xu Guo State Key Laboratory of Structural Analysis for Industrial Equipment Department of Engineering MechanicsInternational Research Center for Computational MechanicsDalian University of TechnologyDalian 116023China

Most existing treatments for origami-folding simulations have focused on regular-shaped *** article aims to introduce a general strategy for simulating and analyzing the deformation process of irregular shapes by means of computational capabilities *** better simulate origami deformation with folding orders,the concept of plane follow-up is introduced to achieve automated computer simulation of complex folding patterns,thereby avoiding intersection and penetration between *** on the evaluation criteria such as the lowest storage energy with tightening and the fastest pace from tightening to unfolding,the optimal crease distribution patterns for four irregular(‘N’-,‘T’-,‘O’-,and‘P’-shaped)origami configurations are then presented under five *** the dimensions of the origami are fixed,it is discovered that simpler folding patterns lead to faster deformation of the origami *** the folding complexity is fixed,higher strain energy results in more rapid origami expansion.

关键词： Irregular-shaped origami Complex deformation Computer-aided origami design General simulation

Controllable chemical redox reactions to couple microbial degradation for organic contaminated sites remediation:A review

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Journal of Environmental Sciences 2024年第5期139卷 428-445页

作者： Bin Chen Jiang xu Lizhong Zhu College of Environmental and Resource Sciences Zhejiang UniversityHangzhou 310058China Zhejiang Provincial Key Laboratory of Organic Pollution Process and Control Zhejiang UniversityHangzhou 310058China Zhejiang Agriculture&Forest University Lin'an 311300China

Global environmental concern over organic contaminated sites has been progressively conspicuous during the process of urbanization and industrial *** traditional physical or chemical remediation technologies may significantly destroy the soil structure and function,coupling moderate chemical degradation with microbial remediation becomes a potential way for the green,economic,and efficient remediation of contaminated ***,this work systematically elucidates why and how to couple chemical technology with microbial remediation,mainly focused on the controllable redox reactions of organic *** rational design of materials structure,selective generation of reactive oxygen species,and estimation of degradation pathway are described for chemical ***,current progress on efficient and selective reductions of organic contaminants(i.e.,dechlorination,defluorination,-NO_(2) reduction)is *** with the microbial remediation of contaminated sites,several consideration factors of how to couple chemical and microbial remediation are proposed based on both fundamental and practical points of *** review will advance the understanding and development of chemical-microbial coupled remediation for organic contaminated sites.

关键词： Soil remediation Groundwater remediation Rational design Reactive species Environmental nanotechnology

Incorporating contextual evidence to improve implicit discourse relation recognition in Chinese

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Frontiers of Computer Science 2024年第3期18卷 91-104页

作者： Sheng xu Peifeng LI Qiaoming ZHU School of Computer Science and Technology Soochow UniversitySuzhou 215000China

The discourse analysis task,which focuses on understanding the semantics of long text spans,has received increasing attention in recent *** a critical component of discourse analysis,discourse relation recognition aims to identify the rhetorical relations between adjacent discourse units(e.g.,clauses,sentences,and sentence groups),called arguments,in a *** works focused on capturing the semantic interactions between arguments to recognize their discourse relations,ignoring important textual information in the surrounding ***,in many cases,more than capturing semantic interactions from the texts of the two arguments are needed to identify their rhetorical relations,requiring mining more contextual *** this paper,we propose a method to convert the RST-style discourse trees in the training set into dependency-based trees and train a contextual evidence selector on these transformed *** this way,the selector can learn the ability to automatically pick critical textual information from the context(i.e.,as evidence)for arguments to assist in discriminating their *** we encode the arguments concatenated with corresponding evidence to obtain the enhanced argument ***,we combine original and enhanced argument representations to recognize their *** addition,we introduce auxiliary tasks to guide the training of the evidence selector to strengthen its selection *** experimental results on the Chinese CDTB dataset show that our method outperforms several state-of-the-art baselines in both micro and macro F1 scores.

关键词： discourse parsing discourse relation recognition contextual evidence selection

Soft coarse-grained particle model for particle-fluid systems

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Particuology 2024年第1期84卷 178-193页

作者： Yanhao Ye Ji xu Wei Ge State Key Laboratory of Multiphase Complex Systems Institute of Process EngineeringChinese Academy of SciencesBeijing100190China School of Chemical Engineering University of Chinese Academy of SciencesBeijing100049China Innovation Academy for Green Manufacture Chinese Academy of SciencesBeijing100190China

By modeling a group of neighboring real particles as a single coarse-grained particle(CGP),discrete particle method(DPM)is now capable of simulating industrial-scale particle-fluid ***,a systematic approach to determine the CGP properties and develop their interaction models is still lacking,which casts uncertainty on the predictivity of the *** this study,collisions between predefined particle groups are analyzed to construct kernel functions for modeling the CGPs and then the model parameters are determined by equating the statistical properties of the CGPs and the real particles in the physical process *** approach is implemented for homogeneous cooling of granular gas,then demonstrated effective in simulating experimental fluidized beds.

关键词： Coarse-grain(CG) Discrete particle method(DPM) Fluidized bed Multi-scale simulation

Synthesis and characterization of three new solid polyoxometalates based on Wells-Dawson-derived sandwich-type polyanions [Co_(4)(H_(2)O)_(2)(P_(2)W_(15)O_(56))_(2)]^(16-)

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Journal of Zhejiang University-Science A(Applied Physics & Engineering) 2024年第3期25卷 268-274页

作者： Jjijie YE xuan xu Chuande WU Department of Chemistry Zhejiang UniversityHangzhou 310058China

Three polyoxometalate-based hybrid coordination materials,[Co_(8)(H_(2)O)_(34)(pz)_(2){Co_(4)(H_(2)O)_(2)P_(4)W_(30)O_(112)}]·16H_(2)O(compound 1),[H_(3)O]_(4)[Co_(6)(H_(2)O)_(22)(pz)_(2){Co_(4)(H_(2)O)_(2)P_(4)W_(30)O_(112)}]·21H_(2)(compound 2),and[H_(3)O]_(4)[Co_(6)(H_(2)O)_(22){Co_(4)(H_(2)O)_(2)P_(4)W_(30)O_(112)}]·29H_(2)O(compound 3)(pz-pyrazine),were built from the linkage of[Co_(4)(H_(2)O)_(2)(P_(2)W_(15)O_(56)_(2)]^(16-)-(abbreviated as{Co_(4)P_(4)W_(30})polyanions and pz and/or cobalt(II)*** compounds 1 and 2 consisted of the same components,their lamellar networks were quite *** inorganic lamellar network in compound 3 was constructed by connecting{Co_(4)P_(4)W_(30)}units with cobalt(I)*** work demonstrates that the coordination modes of{Co_(4)P_(4)W_(30)}are very sensitive to synthesis conditions,while the ring-belt tetrametals are easily substituted by different transition metal cations under mild reaction conditions.

关键词： Cobalt Crystal structure Cyclic voltammetry Hybrid Polyoxometalate

Effect of Cryogenic Treatment on Microstructure and Tribological Property Evolution of Electron Beam Melted Ti6Al4V

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Journal of Wuhan University of Technology(Materials Science) 2024年第4期39卷 1010-1017页

作者：黄西娜 MA Xiaowen xu Tianyi School of Mechanical and Electrical Engineering China University of Mining and Technology-BeijingBeijing 100083China School of Engineering and Technology China University of GeosciencesBeijing 100083China

Cryogenic treatment was used to improve the tribological properties of Ti6Al4V artificial hip joint *** treatment at-196℃with different holding time were carried out on Ti6Al4V specimens fabricated using electron beam melting(EBM),and their microstructure and tribological properties evolution were systematically analyzed by scanning electron microscopy(SEM),vickers hardness,and wear *** experimental results show that the as-fabricated specimen consists of lamellarαphase andβcolumnar ***,the thickness of lamellarαphase decreased after cryogenic *** addition,it can be found that the fineαphase was precipitated and dispersed between the lamellarαphase with the holding time *** hardness shows a trend of first increasing and then *** wear rate of the specimen cryogenic treated for 24 h is the minimum and the average friction coefficient is 0.50,which is reduced by 14.61%compared with the *** wear mechanism of the as-fabricated specimen is severe exfoliation,adhesive,abrasive,and slight fatigue ***,the specimen cryogenic treated for 24 h shows slight adhesive and abrasive *** can be concluded that it is feasibility of utilizing cryogenic treatment to reduce the wear of EBMed Ti6Al4V.

关键词： electron beam melting(EBM) cryogenic treatment microstructure vickers hardness tribological property

Unconditionally stable Crank-Nicolson algorithm with enhanced absorption for rotationally symmetric multi-scale problems in anisotropic magnetized plasma

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Journal of Systems Engineering and Electronics 2024年第1期35卷 65-73页

作者： WEN Yi WANG Junxiang xu Hongbing School of Automatic Engineering University of Electronic Science and Technology of ChinaChengdu 611731China Beijing Institute of Aerospace Systems Engineering Beijing 100076China

Large calculation error can be formed by directly employing the conventional Yee’s grid to curve *** order to alleviate such condition,unconditionally stable CrankNicolson Douglas-Gunn(CNDG)algorithm with is proposed for rotationally symmetric multi-scale problems in anisotropic magnetized *** the CNDG algorithm,an alternative scheme for the simulation of anisotropic plasma is proposed in body-of-revolution *** perfectly matched layer(CPML)formulation is proposed to efficiently solve the open region *** example is carried out for the illustration of effectiveness including the efficiency,resources,and *** the results,it can be concluded that the proposed scheme shows considerable performance during the simulation.

关键词： anisotropic magnetized plasma body-of-revolution(BOR) Crank-Nicolson Douglas-Gunn(CNDG) finite-difference time-domain(FDTD) perfectly matched layer(PML) rotationally symmetric multi-scale problems