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Chinese Journal of Chemical Engineering 2024年第1期65卷 276-285页

作者： Yin Wu yan sun Department of Biochemical Engineering School of Chemical Engineering and Technology and Key Laboratory of Systems Bioengineering and Frontiers Science Center for Synthetic Biology(Ministry of Education)Tianjin UniversityTianjin 300350China

Biocatalysis in organic solvents(OSs)has numerous important applications,but native enzymes in OSs often exhibit limited catalytic ***,we proposed a computation-aided surface charge engineering strategy to improve the catalytic performance of haloalkane dehalogenase DhaA in OSs based on the energetic analysis of substrate binding to the DhaA *** variants with enhanced OS resistance were obtained by replacing negative charged residues on the surface with positive charged residue(Arg).Particularly,a four-substitution variant E16R/E93R/E121R/E257R exhibited the best catalytic performance(five-fold improvement in OS resistance and seven-fold half-life increase in 40%(vol)dimethylsulfoxide).As a result,the overall catalytic performance of the variant could be at least 26 times higher than the wild-type *** spectroscopy and molecular dynamics simulation studies revealed that the residue substitution mainly enhanced OS resistance from four aspects:(a)improved the overall structural stability,(b)increased the hydrophobicity of the local microenvironment around the catalytic triad,(c)enriched the hydrophobic substrate around the enzyme molecule,and(d)lowered the contact frequency between OS molecules and the catalytic *** findings validate that computationaided surface charge engineering is an effective and ingenious rational strategy for tailoring enzyme performance in OSs.

关键词： Surface charge engineering Organic solvent resistance Molecular dynamics simulation Haloalkane dehalogenase

Towards Data-Driving Multi-View Evaluation Framework for Scratch

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Tsinghua Science and Technology 2024年第2期29卷 517-528页

作者： Xiaolin Chai yan sun yan Gao Department of Computer Science Beijing University of Posts and TelecommunicationBeijing 100876China Intellectual Property Institute Shandong Polytechnic CollegeJining 272067China

As one of the most popular visual programming languages,Scratch has a lot of evaluation around *** evaluation can help programmers understand their projects *** the same time,it can also provide a reference for them to browse other projects in the online *** of the existing evaluations on Scratch are carried from three perspectives:Computational Thinking(CT)ability,visual presentation aesthetics,and code *** them,the assessment of CT and code quality is mainly carried out from the program script,while the evaluation of visual aesthetics is analyzed from the perspective of image sequences generated by project *** single-view evaluation focuses on the performance of a program in a certain aspect and is *** this paper,we propose a multi-view evaluation framework to integrate various evaluations using different *** quantitatively analyze the assessment of different views driven by *** with overall evaluations that represent human opinions,we analyze their differences and *** experiments,we determine the weights of different integration policies,the proposed multi-view evaluation method can generate evaluation results similar to human opinions.

关键词： Scratch Computational Thinking(CT) visual aesthetic static analysis integration policy machine learning

Genome-wide SNP markers provided insights into the reproductive strategy and genetic diversity of the green tide causative species Ulva prolifera in China

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Journal of Oceanology and Limnology 2024年第2期42卷 533-543页

作者： Song sun Weiwei MA Nan WANG Song FENG yan sun CAS Key Laboratory of Marine Ecology and Environmental Sciences Institute of OceanologyChinese Academy of SciencesQingdao 266071China Laboratory for Marine Ecology and Environmental Science Laoshan LaboratoryQingdao 266237China Jiaozhou Bay Marine Ecosystem Research Station Chinese Academy of SciencesQingdao 266071China University of Chinese Academy of Sciences Beijing 100049China

Ulva prolifera is the causative species of the annually occurring large-scale green tides in China since *** specific biological features on reproductivity strategies,as well as intra-species genetic diversity,are still largely unknown,especially at the genome level,despite their importance in understanding the formation and outbreak of massive green *** the present study,the restriction site-associated DNA genotyping approach(2b-RAD)was adopted to identify the genome-wide single-nucleotide polymorphisms(SNPs)of 54 individual thalli including samples collected from Subei Shoal in 2019 and Qingdao coast from 2019 to *** genotype results revealed that most of the thalli in 2019 and 2020 were haploid gametophytes,while only half of the thalli were gametophytes in 2021,indicating flexibility in the reproductive strategies for the formation of the green tides among different years and the dominance of asexual and vegetative reproductive mode for the floating ***,population analysis was conducted,and it revealed a very low genetic diversity among samples from Subei Shoal and the Qingdao coast in the same year and a higher divergence among samples in different *** results showed the efficiency of 2b-RAD in the exploration of SNPs in *** and provided the first genome-wide scale evidence for the origin of the large-scale green tides on the Qingdao *** study improved our understanding of the reproductive strategy and genetic diversity of the green tide causative species and will help further reveal the biological causes of the green tide in China.

关键词： green tide Ulva prolifera 2b-RAD single-nucleotide polymorphism(SNP) reproductive strategy genetic diversity

Comprehensive Exergoeconomic Analysis and Optimization of a Novel Zero-Carbon-Emission Multi-Generation System based on Carbon Dioxide Cycle

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Journal of Thermal Science 2024年第3期33卷 1065-1081页

作者： sun yan LI Hongwei WANG Di DU Changhe School of Energy and Power Engineering Northeast Electric Power UniversityJilin132012China School of Automation Engineering Northeast Electric Power UniversityJilin132012China Xi’an Institute of Electromechanical Information Technology Xi’an710065China

This paper aims to conduct a comprehensive exergoeconomic analysis of a novel zero-carbon-emission multi-generation system and propose a fast optimization method combined with machine *** detailed exergoeconomic analysis of a novel combined power,freshwater and cooling multi-generation system is performed in this *** exergoeconomic analysis model is established by exergy flow theory.A comprehensive exergy,exergoeconomic and environmental analysis is carried *** critical decision variables are researched to bring out effects on the multi-generation system exergoeconomic performance.A novel fast optimization method combining genetic algorithm and Bagging neural network is *** advanced nature comparison is made between the proposed system and four similar *** display that increasing the turbine inlet temperature can improve exergy efficiency and decrease the total product unit *** multi-generation system exergy destruction directly determines exergy efficiency and total exergy destruction cost *** total product unit cost in the cost optimal design case is reduced by 7.7%and 25%,respectively,compared with exergy efficiency optimal design case and basic design *** with four similar cases,the proposed multi-generation system has great advantages in thermodynamic performance and exergoeconomic *** paper can provide research methods and ideas for performance analysis and fast optimization of multi-generation system.

关键词： waste heat recovery exergoeconomic analysis supercritical carbon dioxide optimization machine learning

Real-time model correction using Kalman filter for Raman-controlled cell culture processes

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Chinese Journal of Chemical Engineering 2024年第6期70卷 251-260页

作者： Xiaoxiao Dong Zhuohong He Xu yan Dong Gao Jingyu Jiao yan sun Haibin Wang Haibin Qu Pharmaceutical Informatics Institute College of Pharmaceutical SciencesZhejiang UniversityHangzhou 310058China Hisun Biopharmaceutical Co.Ltd. Hangzhou 311404China

Raman spectroscopy has found extensive use in monitoring and controlling cell culture *** this context,the prediction accuracy of Raman-based models is of paramount ***,models established with data from manually fed-batch cultures often exhibit poor performance in Raman-controlled ***,there is a need for effective methods to rectify these *** objective of this paper is to investigate the efficacy of Kalman filter(KF)algorithm in correcting Raman-based models during cell ***,partial least squares(PLS)models for different components were constructed using data from manually fed-batch cultures,and the predictive performance of these models was ***,various correction methods including the PLS-KF-KF method proposed in this study were employed to refine the PLS ***,a case study involving the auto-control of glucose concentration demonstrated the application of optimal model correction *** results indicated that the original PLS models exhibited differential performance between manually fed-batch cultures and Raman-controlled *** glucose,the root mean square error of prediction(RMSEP)of manually fed-batch culture and Raman-controlled culture was 0.23 and 0.40 g·L^(-1).With the implementation of model correction methods,there was a significant improvement in model performance within Raman-controlled *** RMSEP for glucose from updating-PLS,KF-PLS,and PLS-KF-KF was 0.38,0.36 and 0.17 g·L^(-1),***,the proposed PLS-KF-KF model correction method was found to be more effective and stable,playing a vital role in the automated nutrient feeding of cell cultures.

关键词： Raman spectroscopy Model correction Algorithm Model-predictive control Bioprocess

Unimolecular Reactions of E-Glycolaldehyde Oxide and Its Reactions with One and Two Water Molecules

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Research 2024年第1期2023卷 809-824页

作者： yan sun Bo Long Donald G.Truhlar Department of Physics Guizhou UniversityGuiyang 550025China College of Materials Science and Engineering Guizhou Minzu UniversityGuiyang 550025China Department of Chemistry Chemical Theory Centerand Supercomputing InstituteUniversity of MinnesotaMinneapolisMN 55455-0431USA

The kinetics of Criegee intermediates are important for atmospheric ***,the quantitative kinetics of Criegee intermediates are still very limited,especially for those with hydroxy ***,we calculate rate constants for the unimolecular reaction of E-glycolaldehyde oxide[E-hydroxyethanal oxide,E-(CH_(2)OH)CHOO],for its reactions with H_(2)O and(H_(2)O)_(2),and for the reaction of the E-(CH_(2)OH)CHOO…H_(2)O complex with H_(2)*** the highest level of electronic structure,we use W3X-L//CCSD(T)-F12a/cc-pVDZ-F12 for the unimolecular reaction and the reaction with water and W3X-L//DF-CCSD(T)-F12b/jun-cc-pVDZ for the reaction with 2 water *** the dynamics,we use a dual-level strategy that combines conventional transition state theory with the highest level of electronic structure and multistructural canonical variational transition state theory with small-curvature tunneling with a validated density functional for the electronic structure.

关键词： structure kinetics molecular

First-principles study on the electronic structure of Pb_(10−x)Cu_(x)(PO_(4))_(6)O(x=0,1)

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Journal of Materials Science & Technology 2024年第4期171卷 66-70页

作者： Junwen Lai Jiangxu Li Peitao Liu yan sun Xing-Qiu Chen Shenyang National Laboratory for Materials Science Institute of Metal ResearchChinese Academy of SciencesShenyang 110016China School of Materials Science and Engineering University of Science and Technology of ChinaShenyang 110016China

Recently,Lee et *** the experimental discovery of room-temperature ambient-pressure super-conductivity in a Cu-doped lead-apatite(LK-99)(arXiv:2307.12008,arXiv:2307.12037).Remarkably,the claimed superconductivity can persist up to 400 K at ambient *** the experimental im-plication,the electronic structure of LK-99 has not yet been ***,we investigate the electronic structures of LK-99 and its parent compound using first-principles calculations,aiming to elucidate the doping effects of *** results reveal that the parent compound Pb_(10)(PO_(4))_(6)O is an insulator,while Cu doping induces an insulator-metal transition and thus volume *** band structures of LK-99 around the Fermi level are featured by a half-filled flat band and a fully-occupied flat *** two very flat bands arise from both the 2p orbitals of 1/4-occupied O atoms and the hybridization of the 3d orbitals of Cu with the 2p orbitals of its nearest-neighboring O ***,we observe four van Hove singularities on these two flat ***,we show that the flat band structures can be tuned by including electronic correlation effects or by doping different *** find that among the considered doping elements(Ni,Cu,Zn,Ag,and Au),both Ni and Zn doping result in the gap opening,whereas Au exhibits doping effects more similar to Cu than *** work establishes a foundation for fu-ture studies to investigate the role of unique electronic structures of LK-99 in its claimed superconducting properties.

关键词： First-principles calculations Density functional theory Electronic structur e Superconductivity Flat bands Strongly correlated electrons

FADSF:A Data Sharing Model for Intelligent Connected Vehicles Based on Blockchain Technology

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Computers, Materials & Continua 2024年第8期80卷 2351-2362页

作者： yan sun Caiyun Liu Jun Li Yitong Liu Data Security Institute China Industrial Control Systems Cyber Emergency Response TeamBeijing100040China

With the development of technology,the connected vehicle has been upgraded from a traditional transport vehicle to an information terminal and energy storage *** data of ICV(intelligent connected vehicles)is the key to organically maximizing their ***,in the context of increasingly strict global data security supervision and compliance,numerous problems,including complex types of connected vehicle data,poor data collaboration between the IT(information technology)domain and OT(operation technology)domain,different data format standards,lack of shared trust sources,difficulty in ensuring the quality of shared data,lack of data control rights,as well as difficulty in defining data ownership,make vehicle data sharing face a lot of problems,and data islands are *** study proposes FADSF(Fuzzy Anonymous Data Share Frame),an automobile data sharing scheme based on *** data holder publishes the shared data information and forms the corresponding label storage on the *** data demander browses the data directory information to select and purchase data assets and verify *** data demander selects and purchases data assets and verifies them by browsing the data directory ***,this paper designs a data structure Data Discrimination Bloom Filter(DDBF),making complaints about illegal *** the number of data complaints reaches the threshold,the audit traceability contract is triggered to punish the illegal data publisher,aiming to improve the data quality and maintain a good data sharing *** this paper,based on Ethereum,the above scheme is tested to demonstrate its feasibility,efficiency and security.

关键词： Blockchain connected vehicles data sharing smart contracts credible traceability

Roles of nanoparticles in arsenic mobility and microbial community composition in arsenic-enriched soils

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Journal of Environmental Sciences 2024年第4期138卷 301-311页

作者： Ting Luo Qining Zheng Jie Yu Weihao Liang yan sun Guixiang Quan Feng Zhou School of Environmental Science and Engineering Yancheng Institute of TechnologyYancheng 224051China Jiangsu Provincial Key Laboratory of Coastal Ecology and Pollution Control Yancheng 224051China School ofEnvironment and Civil Engineering Jiangnan UniversityWuxi 214122China

Environmental effects of nano remediation engineering of arsenic(As)pollution need to be *** this study,the roles of Fe_(2)O_(3)and TiO_(2)nanoparticles(NPs)on the microbial mediated As mobilization from As contaminated soil were *** addition of Fe_(2)O_(3)and TiO_(2)NPs restrained As(V)release,and stimulated As(Ⅲ)***(V)concentration decreased by 94% and 93% after Fe_(2)O_(3)addition,and decreased by 89% and 45% after Ti O_(2)addition compared to the Biotic and Biotic+Acetate(amended with sodium acetate)controls,*** maximum values of As(Ⅲ)were 20.5 and 27.1μg/L at 48 d after Fe_(2)O_(3)and TiO_(2)NPs addition,respectively,and were higher than that in Biotic+Acetate control(12.9μg/L).The released As co-precipitated with Fe in soils in the presence of Fe_(2)O_(3)NPs,but adsorbed on TiO_(2)NPs in the presence of TiO_(2)***,the addition of NPs amended with sodium acetate as the electron donor clearly promoted As(V)reduction induced by *** NPs addition changed the relative abundance of soil bacterial community,while Proteobacteria(42.8%-70.4%),Planctomycetes(2.6%-14.3%),and Firmicutes(3.5%-25.4%)were the dominant microorganisms in *** potential As/Fe reducing bacteria were related to Pseudomonas,Geobacter,Desulfuromonas,and *** addition of Fe_(2)O_(3)and TiO_(2)NPs induced to the decrease of arr A *** results indicated that the addition of NPs had a negative impact on soil microbial population in a long *** findings offer a relatively comprehensive assessment of Fe_(2)O_(3)and TiO_(2)NPs effects on As mobilization and soil bacterial communities.

关键词： Fe_(2)O_(3)and TiO_(2)nanoparticles Arsenic reduction Mobilization Functional gene Microbial community

Exploring the Interplay between Local Chain Structure and Stress Distribution in Polymer Networks

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Chinese Journal of Polymer Science 2024年第6期42卷 874-885页

作者： Jin-Tong Xue yang Bai Li Peng Xian-Bo Huang Zhao-yan sun School of Applied Chemistry and Engineering University of Science and Technology of ChinaHefei230026China State Key Laboratory of Polymer Physics and Chemistry Changchun Institute of Applied ChemistryChinese Academy of SciencesChangchun130022China National-certified Enterprise Technology Center Kingfa Science and Technology Co.Ltd.Guangzhou510663China

The mechanical behavior of polymer networks is intrinsically correlated with the local chain topology and chain *** this study,we delve into this relationship through the lens of coarse-grained molecular dynamics(CG-MD)*** aim is to illuminate the intricate interplay between local topology and stress distribution within polymer monomers,cross-linkers,and various components with distinct cross-link connections,thereby elucidating their collective impact on the mechanical properties of polymer *** mainly focus on how specific local structures contribute to the overall mechanical response of the *** particular,we employ local stress analysis to unravel the mechanics of these *** findings reveal the diverse responses of individual components,such as junctions,strands,cross-linkers between junctions,and dangling chain ends,when subjected to ***,we observe that these components exhibit varying degrees of deformation tolerance,underscoring the significance of their roles in determining the mechanical characteristics of the *** investigations highlight junctions as primary contributors to stress accumulation,and particles with higher local stress showing a stronger correlation between stress and Voronoi ***,our results indicate that both strands and cross-linkers between junctions exhibit heightened stress levels as strand lengths *** study enhances our understanding of the multifaceted factors governing the mechanical attributes of cross-linked polymer systems at the microstructural level.

关键词： Local chain structure Local stress Molecular dynamics simulation