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Computer Modeling in Engineering & Sciences 2024年第8期140卷 2053-2077页

作者： Ruijin Huo Qingxiang Pei xiaohui Yuan Yanming xu College of Architecture and Civil Engineering Xinyang Normal UniversityXinyang464000China Henan Unsaturated Soil and Special Soil Engineering Technology Research Center Xinyang Normal UniversityXinyang464000China Henan International Joint Laboratory of Structural Mechanics and Computational Simulation College of Architecture and Civil EngineeringHuanghuai UniversityZhumadian463000China

In this paper,a generalized nth-order perturbation method based on the isogeometric boundary element method is proposed for the uncertainty analysis of broadband structural acoustic scattering problems.The Burton-Miller method is employed to solve the problem of non-unique solutions that may be encountered in the external acoustic field,and the nth-order discretization formulation of the boundary integral equation is derived.In addition,the computation of loop subdivision surfaces and the subdivision rules are introduced.In order to confirm the effectiveness of the algorithm,the computed results are contrasted and analyzed with the results under Monte Carlo simulations(MCs)through several numerical examples.

关键词： Perturbation method loop subdivision surface isogeometric boundary element method uncertainty analysis

Towards overcoming obstacles of type Ⅱ photodynamic therapy:Endogenous production of light,photosensitizer,and oxygen

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Acta Pharmaceutica Sinica B 2024年第3期14卷 1111-1131页

作者： Lin Yu Zhen Liu Wei xu Kai Jin Jinliang Liu xiaohui Zhu Yong Zhang Yihan Wu Department of Chemical and Environmental Engineering Shanghai UniversityShanghai 200433China School of Medicine Shanghai UniversityShanghai 200433China Department of Biomedical Engineering City University of Hong KongHong KongChina

Conventional photodynamic therapy(PDT)approaches face challenges including limited light penetration,low uptake of photosensitizers by tumors,and lack of oxygen in tumor microenvironments.One promising solution is to internally generate light,photosensitizers,and oxygen.This can be accomplished through endogenous production,such as using bioluminescence as an endogenous light source,synthesizing genetically encodable photosensitizers in situ,and modifying cells genetically to express catalase enzymes.Furthermore,these strategies have been reinforced by the recent rapid advancements in synthetic biology.In this review,we summarize and discuss the approaches to overcome PDT obstacles by means of endogenous production of excitation light,photosensitizers,and oxygen.We envision that as synthetic biology advances,genetically engineered cells could act as precise and targeted“living factories”to produce PDT components,leading to enhanced performance of PDT.

关键词： Photodynamic therapy Cancer Biogenesis Biosynthesis Engineered bacteria Phototherapy Photosensitizers Catalase

A Deep Learning Approach to Shape Optimization Problems for Flexoelectric Materials Using the Isogeometric Finite Element Method

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Computer Modeling in Engineering & Sciences 2024年第5期139卷 1935-1960页

作者： Yu Cheng Yajun Huang Shuai Li Zhongbin Zhou xiaohui Yuan Yanming xu College of Architecture and Civil Engineering Xinyang Normal UniversityXinyang464000China Henan Unsaturated Soil and Special Soil Engineering Technology Research Center Xinyang Normal UniversityXinyang464000China College of Intelligent Construction Wuchang University of TechnologyWuhan430223China College of Civil Engineering and Architecture Dalian UniversityDalian116622China Henan International Joint Laboratory of Structural Mechanics and Computational Simulation School of Architecture and Civil EngineeringHuanghuai UniversityZhumadian463000China

A new approach for flexoelectricmaterial shape optimization is proposed in this study.In this work,a proxymodel based on artificial neural network(ANN)is used to solve the parameter optimization and shape optimization problems.To improve the fitting ability of the neural network,we use the idea of pre-training to determine the structure of the neural network and combine different optimizers for training.The isogeometric analysis-finite element method(IGA-FEM)is used to discretize the flexural theoretical formulas and obtain samples,which helps ANN to build a proxy model from the model shape to the target value.The effectiveness of the proposed method is verified through two numerical examples of parameter optimization and one numerical example of shape optimization.

关键词： Shape optimization deep learning flexoelectric structure finite element method isogeometric

Electrostatic and hydrophobic interaction cooperative nanochaperone regulates protein folding

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Aggregate

Aggregate 2024年第1期5卷 419-426页

作者： xiaohui Wu Fei Deng Yujie Chen Mengchen xu Feihe Ma Linqi Shi Key Laboratory of Functional Polymer Materials of Ministry of Education State Key Laboratory of Medicinal Chemical BiologyInstitute of Polymer Chemistry and College of ChemistryNankai UniversityTianjinP.R.China School of Materials Science and Engineering and State Key Laboratory of Separation Membranes and Membrane Processes Tiangong UniversityTianjinP.R.China

Natural molecular chaperones utilize spatially ordered multiple molecular forces to effectively regulate protein folding.However,synthesis of such molecules is a big challenge.The concept of“aggregate science”provides insights to construct chemical entities(aggregates)beyond molecular levels to mimic both the structure and function of natural chaperone.Inspired by this concept,herein we fabricate a novel multi-interaction(i.e.,electrostatic and hydrophobic interaction)cooperative nanochaperone(multi-co-nChap)to regulating protein folding.This multi-co-nChap is fabricated by rationally introducing electrostatic interactions to the surface(corona)and confined hydrophobic microdomains(shell)of traditional single-hydrophobic interaction nanochaperone.We demonstrate that the corona electrostatic attraction facilitates the diffusion of clients into the hydrophobic microdomains,while the shell electrostatic interaction balances the capture and release of clients.By finely synergizing corona electrostatic attraction with shell electrostatic repulsion and hydrophobic interaction,the optimized multi-co-nChap effectively facilitated de novo folding of nascent polypeptides.Moreover,the synergy between corona electrostatic attraction,shell electrostatic attraction and shell hydrophobic interaction significantly enhanced the capability of multi-co-nChap to protect native proteins from denaturation at harsh temperatures.This work provides important insights for understanding and design of nanochaperone,which is a kind of ordered aggregate with chaperone-like activity that beyond the level of single molecule.

关键词： chaperone-like activity cooperative effect nanochaperones ordered aggregates protein folding

Online soft measurement for wastewater treatment system based on hybrid deep learning

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Frontiers of Environmental Science & Engineering 2024年第2期18卷 77-89页

作者： Wenjie Mai Zhenguo Chen Xiaoyong Li xiaohui Yi Yingzhong Zhao Xinzhong He Xiang xu Mingzhi Huang SCNU Environmental Research Institute Guangdong Provincial Key Laboratory of Chemical Pollution and Environmental Safety&MOE Key Laboratory of Theoretical Chemistry of EnvironmentSchool of EnvironmentSouth China Normal UniversityGuangzhou 510006China Fujian Environmental Protection Design Institute Co.Ltd. Fuzhou 350000China Huashi(Fujian)Environment Technology Co.Ltd. Quanzhou362001China SCNU Qingyuan Institute of Science and Technology Innovation Co.Ltd. Qingyuan 511517China Econ Technology Co.Ltd. Yantai 265503China

The existing automated wastewater treatment control systems encounter challenges such as the utilization of specialized testing instruments, equipment repair complications, high operational costs, substantial operational errors, and low detection accuracy. An effective soft measure model offers a viable approach for real-time monitoring and the development of automated control in the wastewater treatment process. Consequently, a novel hybrid deep learning CNN-BNLSTM-Attention (CBNLSMA) model, which incorporates convolutional neural networks (CNN), bidirectional nested long and short-term memory neural networks (BNLSTM), attention mechanisms (AM), and Tree-structure Parzen Estimators (TPE), has been developed for monitoring effluent water quality during the wastewater treatment process. The CBNLSMA model is divided into four stages: the CNN module for feature extraction and data filtering to expedite operations;the BNLSTM module for temporal data’s temporal information extraction;the AM module for model weight reassignment;and the TPE optimization algorithm for the CBNLSMA model’s hyperparameter search optimization. In comparison with other models (TPE-CNN-BNLSTM, TPE-BNLSTM-AM, TPE-CNN-AM, PSO-CBNLSTMA), the CBNLSMA model reduced the RMSE for effluent COD prediction by 25.4%, decreased the MAPE by 32.9%, and enhanced the R2 by 14.9%. For the effluent SS prediction, the CBNLSMA model reduced the RMSE by 26.4%, the MAPE by 21.0%, and improved the R2 by 35.7% compared to other models. The simulation results demonstrate that the proposed CBNLSMA model holds significant potential for real-time effluent quality monitoring, indicating its high potential for automated control in wastewater treatment processes.

关键词： Prediction model Soft measurement CNN-BNLSTM-AM model TPE optimization algorithm

2D Ca/Nb-based perovskite oxide with Ta doping as highly efficient H_(2)O_(2)synthesis catalyst

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Nano Research 2024年第6期17卷 4934-4942页

作者： Xingchen Yang Yang Gao xiaohui xu Wenqiang xu Denghui Wang Bin Luo Dong Liu Tao Liang Bin Wang CAS Key Laboratory of Nanosystem and Hierarchical Fabrication National Center for Nanoscience and TechnologyBeijing 100190China University of Chinese Academy of Sciences Beijing 100049China Nanomaterials Centre School of Chemical Engineering and Australian Institute for Bioengineering and Nanotechnologythe University of QueenslandSt LuciaQLD 4072Australia State Key Laboratory of Organic–Inorganic Composites College of Chemical EngineeringCollege of Materials Science and EngineeringBeijing University of Chemical TechnologyBeijing 100029China Hangzhou Institute for Advanced Study University of Chinese Academy of SciencesHangzhou 310024China State Key Lab of Silicon Materials Zhejiang UniversityHangzhou 310027China

Perovskite oxides(POs)are emerging as a class of highly efficient catalysts for reducing oxygen to H_(2)O.Although a rich variety of POs-based catalysts have been developed by tuning the complex composition,a highly efficient PO catalyst that is able to alter the reaction pathway from a 4e−process to a 2e−process for H_(2)O_(2)production has rarely been achieved.We modified the structure and composition of a Ca-and Nb-based PO material by realizing a uniform two-dimensional(2D)morphology and varied Ta doping,resulting in the 2D Ca_(2)Nb_(3−x)Ta_(x)O_(10)−(x=0,0.5,1,and 1.5)monolayer catalysts.The obtained catalysts exhibit a dominant 2e−pathway and show exceptional H_(2)O_(2)production efficiency.The typical Ca_(2)Nb_(2.5)Ta_(0.5)O_(10)−nanoflakes showed an onset potential of 0.735 V vs.reversible hydrogen electrode(RHE),a remarkably high selectivity over 95%across a wide range of 0.3-0.7 V,an impressively high Faradaic efficiency of 94%,and a notable H_(2)O_(2)productivity of 1571 mmol·gcat^(−1)·h^(−1).These findings highlight the great potential of 2D perovskite oxide nanoflakes as advanced electrocatalysts for 2e−oxygen reduction reaction.

关键词： perovskite oxide H_(2)O_(2) two-electron oxygen reduction reaction catalyst Ca_(2)Nb_(3-x)Ta_(x)O_(10)-nanoflakes

Two H3K36 methyltransferases differentially associate with transcriptional activity and enrichment of facultative heterochromatin in rice blast fungus

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aBIOTECH 2024年第1期5卷 1-16页

作者： Mengting xu Ziyue Sun Huanbin Shi Jiangnan Yue xiaohui Xiong Zhongling Wu Yanjun Kou Zeng Tao Ministry of Agriculture Key Laboratory of Molecular Biology of Crop Pathogens and Insects Institute of BiotechnologyZhejiang UniversityHangzhou 310058China State Key Lab of Rice Biology and Breeding China National Rice Research InstituteHangzhou 310021China

Di-and tri-methylation of lysine 36 on histone H3(H3K36me2/3)is catalysed by histone methyltransferase Set2,which plays an essential role in transcriptional regulation.Although there is a single H3K36 methyltransferase in yeast and higher eukaryotes,two H3K36 methyltransferases,Ash1 and Set2,were present in many filamentous fungi.However,their roles in H3K36 methylation and transcriptional regulation remained unclear.Combined with methods of RNA-seq and ChIP-seq,we revealed that both Ash1 and Set2 are redundantly required for the full H3K36me2/3 activity in Magnaporthe oryzae,which causes the devastating worldwide rice blast disease.Ash1 and Set2 distinguish genomic H3K36me2/3-marked regions and are differentially associated with repressed and activated transcription,respectively.Furthermore,Ash1-catalysed H3K36me2 was co-localized with H3K27me3 at the chromatin,and Ash1 was required for the enrichment and transcriptional silencing of H3K27me3-occupied genes.With the different roles of Ash1 and Set2,in H3K36me2/3 enrichment and transcriptional regulation on the stress-responsive genes,they differentially respond to various stresses in M.oryzae.Overall,we reveal a novel mechanism by which two H3K36 methyltransferases catalyze H3K36me2/3 that differentially associate with transcriptional activities and contribute to enrichment of facultative heterochromatin in eukaryotes.

关键词： Ash1 Facultative heterochromatin H3K36me2/3 Magnaporthe oryzae Set2 Transcriptional regulation

Antagonism effect of residual S triggers the dual-path mechanism for water oxidation

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Journal of Energy Chemistry 2024年第6期93卷 568-579,I0014页

作者： Li Liu Jinming Cao Siqi Hu Tinghui Liu Can xu Wensheng Fu Xinguo Ma xiaohui Yang Chongqing Key Laboratory of Green Catalytic Materials and Technology College of ChemistryChongqing Normal UniversityChongqing 401331China School of Science Hubei University of TechnologyWuhan 430068HubeiChina Chongqing Institute of Green and Intelligent Technology Chinese Academy of SciencesChongqing 400714China

Transition metal chalcogenides(TMCs)are recognized as pre-catalysts,and their(oxy)hydroxides derived from electrochemical reconstruction are the active species in the water oxidation.However,understanding the role of the residual chalcogen in the reconstructed layer is lacking in detail,and the corresponding catalytic mechanism remains controversial.Here,taking Cu_(1-x)Co_(x)S as a platform,we explore the regulating effect and existence form of the residual S doped into the reconstructive layer for oxygen evolution reaction(OER),where a dual-path OER mechanism is proposed.First-principles calculations and operando~(18)O isotopic labeling experiments jointly reveal that the residual S in the reconstructive layer of Cu_(1-x)Co_(x)S can wisely balance the adsorbate evolution mechanism(AEM)and lattice oxygen oxidation mechanism(LOM)by activating lattice oxygen and optimizing the adsorption/desorption behaviors at metal active sites,rather than change the reaction mechanism from AEM to LOM.Following such a dual-path OER mechanism,Cu_(0.4)Co_(0.6)S-derived Cu_(0.4)Co_(0.6)OSH not only overcomes the restriction of linear scaling relationship in AEM,but also avoids the structural collapse caused by lattice oxygen migration in LOM,so as to greatly reduce the OER potential and improved stability.

关键词： Electrochemical reconstruction Adsorbate evolution mechanism Lattice oxygen oxidation mechanism Oxygen evolution reaction Residual sulfur

Scientific objectives and payload configuration of the Chang'E-7 mission

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National Science Review 2024年第2期11卷 285-300页

作者： Chi Wang Yingzhuo Jia Changbin xue Yangting Lin Jianzhong Liu xiaohui Fu Lin xu Yun Huang Yufen Zhao Yigang xu Rui Gao Yong Wei Yuhua Tang Dengyun Yu Yongliao Zou China Aerospace Science and Technology Corporation State Key Laboratory of Space Weather National Space Science Center Chinese Academy of Sciences National Space Science Center Chinese Academy of Sciences Institute of Geology and Geophysics Chinese Academy of Sciences Institute of Geochemistry Chinese Academy of Sciences Shandong Provincial Key Laboratory of Optical Astronomy and Solar-Terrestrial Environment School of Space Science and Physics Institute of Space SciencesShandong University Institute of Drug Discovery Technology Ningbo University State Key Laboratory of Isotope Geochemistry Guangzhou Institute of Geochemistry Chinese Academy of Sciences School of Earth Science and Engineering Sun Yat-sen University Lunar Exploration and Space Engineering Center

As the cornerstone mission of the fourth phase of the Chinese Lunar Exploration Program, Chang'E-7(CE-7) was officially approved, and implementation started in 2022, including a main probe and a communication relay satellite. The main probe, consisting of an orbiter, a lander, a rover and a mini-flying probe, is scheduled to be launched in 2026. The lander will land on Shackleton crater's illuminated rim near the lunar south pole, along with the rover and mini-flying probe. The relay satellite(named Queqiao-2) will be launched in February 2024 as an independent mission to support relay communication during scientific exploration undertaken by Chang'E-4, the upcoming Chang'E-6 in 2024 and subsequent lunar missions.The CE-7 mission is mainly aimed at scientific and resource exploration of the lunar south pole. We present CE-7's scientific objectives, the scientific payloads configuration and the main functions for each scientific payload with its key technical specifications.

关键词： Chang’ E-7 scientific objectives scientific payloads

Rate-limiting factors in hydrate decomposition through depressurization across various scales:A mini-review

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Chinese Journal of Chemical Engineering 2024年第3期67卷 206-219页

作者： Xian Sun Peng Xiao Qinfeng Shi Lingban Wang Zhenbin xu Yuhao Bu xiaohui Wang Yifei Sun Changyu Sun Guangjin Chen State Key Laboratory of Heavy Oil Processing China University of Petroleum(Beijing)Beijing 102249China Jining University Jining 273115China

Natural gas hydrate is an energy resource for methane that has a carbon quantity twice more than all traditional fossil fuels combined.However,their practical application in the field has been limited due to the challenges of long-term preparation,high costs and associated risks.Experimental studies,on the other hand,offer a safe and cost-effective means of exploring the mechanisms of hydrate dissociation and optimizing exploitation conditions.Gas hydrate decomposition is a complicated process along with intrinsic kinetics,mass transfer and heat transfer,which are the influencing factors for hydrate decomposition rate.The identification of the rate-limiting factor for hydrate dissociation during depressurization varies with the scale of the reservoir,making it challenging to extrapolate findings from laboratory experiments to the actual exploitation.This review aims to summarize current knowledge of investigations on hydrate decomposition on the subject of the research scale(core scale,middle scale,large scale and field tests)and to analyze determining factors for decomposition rate,considering the various research scales and their associated influencing factors.

关键词： Gas hydrate Rate-limiting factors Research scale Depressurization Decomposition