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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

Physics-informed deep learning for fringe pattern analysis

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Opto-Electronic Advances 2024年第1期7卷 4-15页

作者： Wei yin yuxuan Che Xinsheng Li Mingyu Li yan Hu Shijie Feng Edmund y.Lam Qian Chen Chao Zuo Smart Computational Imaging Laboratory(SCILab) School of Electronic and Optical EngineeringNanjing University of Science and TechnologyNanjing 210094China Smart Computational Imaging Research Institute(SCIRI)of Nanjing University of Science and Technology Nanjing 210019China Jiangsu Key Laboratory of Spectral Imaging&Intelligent Sense Nanjing 210094China department of Electrical and Electronic Engineering The University of Hong KongPokfulamHong Kong SAR 999077China

Recently.d.ep learning has yielded transformative success across optics and photonics,especially in optical *** neural networks (dNNs) with a fully convolutional architecture (e.g.,U-Net and its derivatives) have been widely implemented in an end-to-end manner to accomplish various optical metrology tasks,such as fringe denoising,phase unwrapping,and fringe ***,the task of training a dNN to accurately identify an image-to-image transform from massive input and output data pairs seems at best naive,as the physical laws governing the image formation or other domain expertise pertaining to the measurement have not yet been fully exploited in current deep learning *** this end,we introduce a physics-informed deep learning method for fringe pattern analysis (PI-FPA) to overcome this limit by integrating a lightweight dNN with a learning-enhanced Fourier transform profilometry (Le FTP) *** parameterizing conventional phase retrieval methods,the Le FTP module embeds the prior knowledge in the network structure and the loss function to directly provide reliable phase results for new types of samples,while circumventing the requirement of collecting a large amount of high-quality.d.ta in supervised learning *** by the initial phase from Le FTP,the phase recovery ability of the lightweight dNN is enhanced to further improve the phase accuracy at a low computational cost compared with existing end-to-end *** results demonstrate that PI-FPA enables more accurate and computationally efficient single-shot phase retrieval,exhibiting its excellent generalization to various unseen objects during *** proposed PI-FPA presents that challenging issues in optical metrology can be potentially overcome through the synergy of physics-priors-based traditional tools and data-driven learning approaches,opening new avenues to achieve fast and accurate single-shot 3d imaging.

关键词： optical metrology deep learning physics-informed neural networks fringe analysis phase retrieval

Regulation of the quantum barrier and carrier transport toward high-efficiency quasi-2d dion-Jacobson tin perovskite solar cells

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Journal of Energy Chemistry 2024年第8期95卷 200-207,I0005页

作者： Huanhuan yao Chang Shi Tai Wu Shurong Wang Mingyu yin Liming ding yong Hua Feng Hao School of Materials and Energy University of Electronic Science and Technology of ChinaChengdu 611731SichuanChina College of Chemistry and Molecular Engineering Peking UniversityBeijing 100871China yunnan Key Laboratory for Micro/Nano Materials&Technology School of Materials and EnergyYunnan UniversityKunming 650091YunnanChina Center for Excellence in Nanoscience(CAS) Key Laboratory of Nanosystem and Hierarchical Fabrication(CAS)National Center for Nanoscience and TechnologyBeijing 100190China

Quasi-2d dion-Jacobson(dJ)tin halide perovskite has attracted much attention due to its elimination of Van der Waals gap and enhanced environmental ***,the bulky organic spacers usually form a natural quantum well structure,which brings a large quantum barrier and poor film quality,further limiting the carrier transport and device ***,we designed three organic spacers with different chain lengths(ethylenediamine(EdA),1,3-propanediamine(PdA),and 1,4-butanediamine(BdA))to investigate the quantum barrier *** and experimental characterizations indicate that EdA with short chain can reduce the lattice distortion and dielectric confinement effect,which is beneficial to the effective dissociation of excitons and the inhibition of trap-free non-radiative *** addition,EdA cation shows strong interaction with the inorganic octahedron,realizing large aggregates in precursor solution and high-quality films with improved structural ***,femtosecond transient absorption proves that EdA cations can also weaken the formation of small n-phases with large quantum barrier to achieve effective carrier transport between different ***,the quasi-2d dJ(EdA)FA_(9)Sn_(10)I_(31)solar cells achieves a 7.07%power conversion efficiency with good environment ***,this work sheds light on the regulation of the quantum barrier and carrier transport through the chain length of organic spacer for qua si-2d dJ lead-free perovskites.

关键词： Chain lengths Organic spacers Quantum well Carrier transport Lattice distortion

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

Construction of 2d/2d Ti_(3)C_(2)T_(x)MXene/CdS heterojunction with photothermal effect for efficient photocatalytic hydrogen production

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Journal of Materials Science & Technology 2024年第4期171卷 1-9页

作者： T.y.Huang Z.yang S.y.yang Z.H.dai y.J.Liu J.H.Liao G.y.Zhong Z.J.Xie y.P.Fang S.S.Zhang Key Laboratory for Biobased Materials and Energy of Ministry of Education Guangdong Laboratory for Lingnan Modern AgricultureCollege of Materials and EnergySouth China Agricultural UniversityGuangzhou 510643China School of Physics and Optoelectronics South China University of TechnologyGuangzhou 510640China School of Chemical Engineering and Energy Technology Guangdong Provincial Key Laboratory of Distributed Energy SystemsDongguan University of TechnologyDongguan 523808China

The insensitivity of semiconductors to visible and infrared light is a key constraint on the utilization of light energy in photocatalytic *** photocatalysts with full-spectrum absorption through surface engineering is an effective approach to fully harnessing light energy in semiconductor ***,a novel stable Ti_(3)C_(2)T_(x)MXene/CdS heterojunction catalyst is obtained by in-situ epitaxial growth of two-dimensional(2d)CdS nanosheets on 2d MXene interface via a solvothermal *** exceptional light absorption properties of MXene confer outstanding full-spectrum driven photocat-alytic hydrogen evolution capability upon the heterogeneous *** unique 2d/2d structure effectively mitigated the recombination of photogenerated carriers,enhancing the photocatalytic performance of the ***,the composite catalyst exhibits a significantly higher surface temperature of 80.4℃under visible light irradiation at an intensity of 0.1 W/cm^(2),which is 1.84 times higher than that of *** irradiation of visible and near infrared light,the composite catalyst with photothermal ef-fect demonstrates a remarkable hydrogen evolution rate of 65.4 mmol g^(-1)h^(-1),which is 7.2 times higher than that of CdS *** study introduces a novel approach for constructing full-spectrum absorption catalysts and expands the application of the photothermal effect in photocatalytic hydrogen evolution research.

关键词： Two-dimensional structure Heterostructure Photothermal effect Photocatalyst Hydrogen evolution

Almost global smooth solutions of the 3d quasilinear Klein-Gordon equations on the product space R×T

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Science China Mathematics 2024年

作者： Jun Li Fei Tao Huicheng yin department of Mathematics Nanjing University School of Mathematical Sciences and Mathematical Institute Nanjing Normal University

In this paper, for the 3d quadratic nonlinear Klein-Gordon equation on the product space R2× T,we focus on the lower bound of the lifespan of the smooth solution with slowly.d.caying initial data. When the size of initial data is bounded by ε0> 0, it is shown that a smooth solution exists up to the time ec0/ε0～2 with ε0being sufficiently small and c0> 0 being some suitable constant. Note that the solution of the corresponding 3d linear homogeneous Klein-Gordon equation on R2× T only admits the optimal time-decay rate（1 + t）-1,from which we generally.d.rive the lifespan of the nonlinear Klein-Gordon equation up to ec0/ε0rather than the more precise ec0/ε0～2 here.

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Optimizing 2d-metal contact in layered Tin-selenide via native oxide modulation

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Nano Research 2024年第4期17卷 3014-3020页

作者： yue Zheng Qi you Zhentian yin Jian Tang Ke Jiang Zihao Xie Henan Li Cheng Han yumeng Shi International Collaborative Laboratory of 2d Materials for Optoelectronics Science and Technology of Ministry of Education Institute of Microscale OptoelectronicsShenzhen UniversityShenzhen 518060China College of Electronics and Information Engineering Shenzhen UniversityShenzhen 518060China

The discovery of two-dimensional(2d)semiconductor has opened up new avenues for the development of short-channel field-effect transistors(FETs)with desired electrical *** them,orthorhombic tin-selenide(SnSe)has garnered increasing attention due to its potential applications in a variety of electronic,optoelectronic,and thermoelectric ***,the realization of high-performance SnSe FETs with low contact resistance(Rc)remains a ***,we systematically investigate the contact of few-layer SnSe FETs through the modulation of native oxide on SnSe by using different *** is found that chromium(Cr)-contacted devices possess the best FET performance,such as electron mobility up to 606 cm^(2)/(V·s)at 78 K,current on/off ratio exceeding 1010,and saturation current of~550μA/μm,where a negligible Schottky barrier(SB)of~30 meV and a low contact resistance of~425Ωμm are achieved.X-ray photoelectron spectroscopy(XPS)and cross-sectional electron dispersive X-ray spectroscopy(EdX)results further reveal that the improved contact arises from the Cr-induced reduction of native oxide(SnOx)to Sn,which thins the tunneling barrier for efficient electron *** findings provide a deep insight into the 2d-metal contact of SnSe and pave the way for its applications in future nanoelectronics.

关键词： few-layer SnSe field-effect transistors(FETs) Cr contact native oxide contact resistance(Rc) Schottky barrier(SB)

A sub-grid scale model for Burgers turbulence based on the artificial neural network method

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Theoretical & Applied Mechanics Letters 2024年第3期14卷 162-165页

作者： Xin Zhao Kaiyi yin department of Mechanics Beijing Institute of TechnologyBeijing 100081China

The present study proposes a sub-grid scale model for the one-dimensional Burgers turbulence based on the neuralnetwork and deep learning *** filtered data of the direct numerical simulation is used to establish thetraining data set,the validation data set,and the test data *** artificial neural network(ANN)methodand Back Propagation method are employ.d.to train parameters in the *** developed ANN is applied toconstruct the sub-grid scale model for the large eddy simulation of the Burgers turbulence in the *** proposed model well predicts the time correlation and the space correlation of the Burgers turbulence.

关键词： Artificial neural network Back propagation method Burgers turbulence Large eddy simulation Sub-grid scale model

Greedy Lattice Paths with General Weights

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Acta Mathematica Sinica,English Series 2024年第9期40卷 2213-2222页

作者： yin Shan CHANG An Qi ZHENG College of Mathematics Sichuan UniversityChengdu 610065P.R.China

Let{X_(v):v∈Z^(d)}be *** *** S(π)=Σ_(v∈π)X_(v)be the weight of a self-avoiding lattice pathπ.Let M_(n)=max{S(π):πhas length n and starts from the origin}.We are interested in the asymptotics of Mn as n→∞.This model is closely related to the first passage percolation when the weights{X_(v):v∈Z^(d)}are non-positive and it is closely related to the last passage percolation when the weights{X_(v):v∈Z^(d)}are *** general weights,this model could be viewed as an interpolation between first passage models and last passage ***,this model is also closely related to a variant of the position of right-most particles of branching random *** the two assumptions that∃α>0,E(X_(0)^(+))^(d)(log^(+)X_(0)^(+))^(d+α)d that E[X_(0)^(−)]deterministic constant M in L^(1)as n tends to *** under the stronger assumptions that∃α>0,E(X_(0)^(+))^(d)(log^(+)X_(0)^(+))^(d+α)d that E[(X_(0)^(−))^(4)]y as n tends to infinity.

关键词： Last passage percolation first passage percolation greedy lattice path