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Rational surface charge engineering of haloalkane dehalogenase for boosting the enzymatic performance in organic solvent solutions

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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

A generalized presentation of multi-caloric effects based on exterior derivative theory and its applications

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Communications in Theoretical Physics 2024年第8期76卷 158-165页

作者： Jun yin School of Materials Science and Engineering Nankai University School of Mechanical Engineering and Automation Fuzhou University

The emerging concept of multi-caloric effects, introduced in 2010, entails the application of multiple interplay fields to a thermodynamic system. While multi-caloric effects are the main focus of experimental endeavors, theoretical considerations fall short of providing a thorough understanding. This paper introduces a comprehensive presentation on multi-caloric effects,employing the method and theory of exterior derivative formations. It addresses every aspect of thermodynamic systems, showcasing its applicability to multi-caloric materials(both singlephase and multi-phase materials), and its adaptability to different scenarios(either in single or multiple force fields). The formulation of Maxwell relationships, characterized by their generality and universality, enables a clear prediction in entropy and temperature, facilitating a distinct identification between independent and interdependent contributions from multi-caloric effects. These insights hold significant importance in designing and developing specialized thermodynamic materials, optimizing functional performances and exploring innovative mechanisms.

关键词： adiabatic temperature isothermal entropy Maxwell relations multicaloric effects

The strong ground motion observation for the Wenchuan aftershock

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Earthquake Science 2009年第2期22卷 181-187页

作者： Ruizhi Wen Zhenghua Zhou Xiaojun Li Cheng Yang Yuhuan Wang Quan Liu xiaotao yin Mindu Zhou Jianwen Cui Institute of Engineering Mechanics China EarthquakeAdministration Harbin 150080 China Earthquake Administration of Gansu Province Lanzhou 730000 China Earthquake Administration of Yunnan Province Kunming 650224 China

In this paper, the mobile strong ground motion observation for the destructive earthquake is introduced. Considering the characteristics and its spatial distributions of aftershock, 59 strong ground motion instruments were installed along the Longrnenshan fault area, and more than 2 000 records have been accumulated. It shows that it is necessary to perform the mobile strong ground motion observation after the destructive earthquake, and the precious collected data could be applied for further research.

关键词： Wenchuan earthquake mobile observation strong ground motion

Variational Analysis Based on Proximal Subdifferential on Smooth Banach Spaces

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Acta Mathematica Sinica,English Series 2024年第2期40卷 595-618页

作者： Xi yin ZHENG Department of Mathematics Yunnan UniversityKunming 650091P.R.China

This paper first shows that for any p∈(1,2)there exists a continuously differentiable function f on l^(p)(and L^(p))such that the proximal subdifferential of f is empty everywhere,and hence it is not suitable to develop theory on proximal subdifferential in the classical Banach spaces l^(P)and L^(P) with p∈(1,2).On the other hand,this paper establishes variational analysis based on the proximal subdifferential in the framework of smooth Banach spaces of power type 2,which conclude all Hilbert spaces and all the classical spaces l^(P)and L^(P)with p∈(2,+∞).In particular,in such a smooth space,we provide the proximal subdifferential rules for sum functions,product functions,composite functions and supremum functions,which extend the basic results on the proximal subdifferential established in the framework of Hilbert *** of our main results are new even in the Hilbert space *** applications,we provide KKT-like conditions for nonsmooth optimization problems in terms of proximal subdifferential.

关键词： Smooth Banach space proximal subdifferential proximal normal cone KKT condition

Origin of the Dashuigou independent tellurium deposit at Qinghai–Xizang Plateau: constraints from the light stable isotopes C, O, and H

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Acta Geochimica 2024年第2期43卷 385-398页

作者： Jianzhao yin Yuhong Chao Haoyu yin Hongyun Shi Shoupu Xiang Wuhan Institute of Technology Wuhan 430074China College of Earth Sciences Jilin UniversityChangchun 130061China Ganzhongnan Institute of Geology and Mineral Exploration Nanchang 330002China Guinea Westfi eld Mining Company-Sarlu Jinzhong 031300China Orient Resources Ltd. RichmondB.C.V7E 1M8Canada Silvercorp Metals Inc. Beijing 100027China

By studying the light isotopic compositions of carbon,oxygen,and hydrogen,combined with previous research results on the ore-forming source of the deposit,the authors try to uncover its metallogenic *** δ^(18)O and δ^(13)C isotope signatures of dolomite samples vary between 10.2 and 13.0‰,and between−7.2 and−5.2‰,respectively,implying that the carbon derives from the upper mantle.δD and δ^(18) O of quartz,biotite,and muscovite from diff erent ore veins of the deposit vary between−82 and−59‰,and between 11.6 and 12.4‰,respectively,implying that the metallogenic solutions are mainly *** to the relevant research results of many isotope geologists,the fractionation degree of hydrogen isotopes increases as the depth to the Earth’s core increases,and the more diff erentiated the hydrogen isotopes are,the lower their values will *** other words,mantle-derived solutions can have extremely low hydrogen isotope *** means that the δD‰ value−134 of the pyrrhotite sample numbered SD-34 in this article may indicate mantle-derived oreforming fl uid of the *** formation of the Dashuigou tellurium deposit occurred between 91.71 and 80.19 Ma.

关键词： Carbon oxygen and hydrogen isotopes Origin Independent tellurium deposit The Qinghai–Xizang Plateau

Harnessing data using symbolic regression methods for discovering novel paradigms in physics

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Science China(Physics,Mechanics & Astronomy) 2024年第6期67卷 1-11页

作者： Jianyang Guo Wan-Jian yin College of Energy Soochow Institute for Energy and Materials Innovations(SIEMIS)Jiangsu Provincial Key Laboratory for Advanced Carbon Materials and Wearable Energy TechnologiesSoochow UniversitySuzhou 215006China Shanghai Qi Zhi Institute Shanghai 200232China Light Industry Institute of Electrochemical Power Sources Soochow UniversitySuzhou 215006China

In recent years,machine-learning methods have profoundly impacted research in the interdisciplinary fields of ***,most machine-learning models lack interpretability,and physicists doubt the credibility of their conclusions because they cannot be combined with prior physical ***,this review focuses on symbolic regression,which is an interpretable machine-learning ***,the relevant concepts of machine learning are introduced in conjunction with ***,we provide an overview of symbolic regression ***,the recent directions for the application of symbolic regression methods in different subfields of physics are outlined,and an overview of the ways in which the applications of symbolic regression have evolved in the realm of physics is *** major aim of this review is to introduce the basic principles of symbolic regression and explain its applications in the field of physics.

关键词： machine learning genetic programming symbolic regression

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Nutrient transport following water transfer through the world's largest water diversion channel

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Journal of Environmental Sciences 2024年第1期135卷 703-714页

作者： Yuanhui Cheng Hong Zhang Wei yin State Key Laboratory of Environmental Aquatic Chemistry Research Center for Eco-Environmental SciencesChinese Academy of SciencesBeijing 100085 China Changjiang Water Resources Protection Institute Wuhan 430051China University of Chinese Academy of Sciences Beijing 100049China

Nutrient levels in the artificial channel constructed for the Middle Route Project are significant indicators of water quality safety and aquatic ecological integrity for this large,interbasin ***,the distribution and transport of nutrients along the channel were poorly *** on a time-series dataset as well as mass balance and material flow analysis methods,the water and nutrient transport fluxes in the Middle Route of the South-to-North Water Diversion Project were identified in this *** results indicate that the nutrient concentrations varied considerably with time,but there was no significant difference among the 30 stations of the main *** temperature difference was the major factor in the large fluctuations of water quality indicators over *** nutrient loadings varied with the water volume outputs from the main channel to the waterreceiving *** deposition was an important source of nutrients in the main channel,accounting for 9.13%,20.6%,and 0.635%of the nitrogen,phosphorus,and sulfur input from the Danjiangkou Reservoir,*** 2021,a net accumulation of 988 tons of N,29 tons of P,and 2,540 tons of S,respectively,were present in the main *** increase of these external and internal nutrient loadings would cause water quality fluctuation and deterioration in some local sections of the main *** study quantified the spatial and temporal patterns of nutrient transport in the Middle Route and revealed the ecological effects on the aquatic environment,assisting authorities on the project to develop effective water conservation strategies.

关键词： Nutrient transport Spatiotemporal patterns The Middle Route The South-to-North Diversion Project Hydro-ecological effects Water-receiving cities

Optimization of resource allocation in FDD massive MIMO systems

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Digital Communications and Networks 2024年第1期10卷 117-125页

作者： Jun Cai Chuan yin Youwei Ding School of Artificial Intelligence and Information Technology Nanjing University of Chinese MedicineNanjing 210046China School of Electronic and Information Hangzhou Dianzi UniversityHangzhou 310018ZhejiangChina

The performance of massive MIMO systems relies heavily on the availability of Channel State Information at the Transmitter(CSIT).A large amount of work has been devoted to reducing the CSIT acquisition overhead at the pilot training and/or CsI feedback *** fact,the downlink communication generally includes three stages,i.e.,pilot training,CsI feedback,and data *** three stages are mutually related and jointly determine the overall system ***,there exist few studies on the reduction of csIT acquisition overhead from the global point of *** this paper,we integrate the Minimum Mean Square Error(MMSE)channel estimation,Random Vector Quantization(RVQ)based limited feedback and Maximal Ratio Combining(MRC)precoding into a unified framework for investigating the resource allocation *** particular,we first approximate the covariance matrix of the quantization error with a simple expression and derive an analytical expression of the received Signal-to-Noise Ratio(SNR)based on the deterministic equivalence *** the three performance metrics(the spectral efficiency,energy efficiency,and total energy consumption)oriented problems are formulated *** practical system requirements,these three metrics can be collaboratively ***,we propose an optimization solver to derive the optimal partition of channel coherence *** results verify the benefits of the proposed resource allocation schemes under three different scenarios and illustrate the tradeoff of resource allocation between three stages.

关键词： Massive MIMO FDD CSIT Resource allocation

Comprehensive modeling strategy for thermomechanical tribological behavior analysis of railway vehicle disc brake system

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Friction 2024年第1期12卷 74-94页

作者： Jiabao yin Chun LU Jiliang MO School of Mechanical Engineering Southwest Jiaotong UniversityChengdu 610031China Technology and Equipment of Rail Transit Operation and Maintenance Key Laboratory of Sichuan Province Chengdu 610031China

A comprehensive modeling strategy for studying the thermomechanical tribological behaviors is proposed in this *** wear degradation considering the influence of temperature(T)is predicted by Archard wear model with the help of the UMESHMOTION subroutine and arbitrary Lagrangian–Eulerian(ALE)remeshing *** the proposed method,the thermomechanical tribological behaviors of railway vehicle disc brake system composed of forged steel brake disc and Cu-based powder metallurgy(PM)friction block are studied *** effectiveness of the proposed methodology is validated by experimental test on a self-designed scaled brake test bench from the perspectives of interface temperature,wear degradation,friction noise and vibration,and contact status *** work can provide an effective way for the investigation of thermomechanical tribological behaviors in the engineering field.

关键词： tribological behaviors thermomechanical field wear prediction finite element simulation disc brake system railway vehicle