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High-throughput computational screening of oxide double perovskites for optoelectronic and photocatalysis applications

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Journal of Energy Chemistry 2021年第6期30卷 351-358,I0009页

作者： Xiaowei jiang Wan-jian yin College of Energy Soochow Institute for Energy and Materials InnovationS(SIEMIS)Soochow UniversitySuzhou 215006JiangsuChina Key Laboratory of Advanced Carbon Materials and Wearable Energy Technologies of jiangsu Province Soochow UniversitySuzhou 215006JiangsuChina Key Lab of Advanced Optical Manufacturing Technologies of jiangsu Province&Key Lab of Modern Optical Technologies of Education Ministry of China Soochow UniversitySuzhou 215006JiangsuChina

Oxide double perovskites A2 B’B"O6 are a class of emerging materials in the fields of optoelectronics and *** to the chemical flexibilities of perovskite structures,there are multiple elemental combinations of cations A,B’,and B",which leading to tremendous *** this study,we comprehensively screened stable oxide double perovskite A2 B’B"O6 from a pool of 2,018 perovskite candidates using a high-throughput computational *** considering a tolerance factor(t)-octahedral factor(μ) phase diagram,138 candidates with Fm 3 m, P21/c,and R3 c phases were selected and systematically studied via first-principles calculations based on density functional *** screening procedure finally predicted the existence of 21 stable perovskites,and 14 among them have never been *** with existing experimental results demonstrates that the prediction accuracy for perovskite formability is approximately 90%.The predicted oxide double perovskites exhibit quasi-direct bandgaps ranging from 0 to 4.4 eV with a significantly small direct-indirect bandgap difference,balanced electron and hole effective masses,and strong optical *** newly predicted oxide double perovskites may enlarge the pool of material candidates for applications in optoelectronics and *** study provides a route for computational screening of novel perovskites for functional applications.

关键词： Oxide double perovskites First-principles calculations High-throughput Optoelectronics Photocatalysis

Chemical glycobiology drives the discovery of carbohydrate-based drugs

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Chinese Journal of Natural Medicines 2020年第10期18卷 721-722页

作者： yin jian Key Laboratory of Carbohydrate Chemistry and Biotechnology Ministry of EducationSchool of BiotechnologyJiangnan UniversityWuxi 214122China

As one of the four major classes of biomolecules(carbo-hydrate,protein,nuclcotide,and lipid),carbohydrates are themost prominent features of the cell's *** their conjugates(***)play import-ant roles in various biological processes,including inflamma-tion and immune response,angiogenesis and tumor cell meta-stasis,viral and bacterial infection,and many other cell-cellcommunications[1,2].Glycoscicnce has gained significant in-tcrest in biomedical research owing to their critical physiolo-gical functions.

关键词： drugs stasis lipids

PARAMETRIC IDENTIFICATION AND SENSITIVITY ANALYSIS FOR AUTONOMOUS UNDERWATER VEHICLES IN DIVING PLANE

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Journal of Hydrodynamics 2012年第5期24卷 744-751页

作者： XU Feng ZOU Zao-jian yin jian-chuan CAO jian School of Naval Architecture Ocean and Civil Engineering Shanghai Jiao Tong University Shanghai 200240China School of Naval Architecture Ocean and Civil Engineering and State Key Laboratory of Ocean EngineeringShanghai Jiao Tong University Shanghai 200240 China College of Shipbuilding Engineering Harbin Engineering University Harbin 150001 China

The inherent strongly nonlinear and coupling performance of the Autonomous Underwater Vehicles （AUV）, maneuvering motion in the diving plane determines its difficulty in parametric identification. The motion parameters in diving plane are obtained by executing the Zigzag-like motion based on a mathematical model of maneuvering motion. A separate identification method is put forward for parametric identification by investigating the motion equations. Support vector machine is proposed to estimate the hydrodynamic derivatives by analyzing the data of surge, heave and pitch motions. Compared with the standard coefficients, the identified parameters show the validation of the proposed identification method. Sensitivity analysis based on numerical simulation demonstrates that poor sensitive derivative gives bad estimation results. Finally the motion simulation is implemented based on the dominant sensitive derivatives to verify the reconstructed model.

关键词： parametric identification Autonomous Underwater Vehicles (AUVs) support vector machine sensitivity analysis

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

Restarted Full Orthogonalization Method with Deflation for Shifted Linear Systems

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Numerical Mathematics(Theory,Methods and Applications) 2014年第3期7卷 399-412页

作者： Jun-Feng yin Guo-jian yin Department of Mathematics Tongji University1239 Siping RoadShanghai 200092P.R.China Department of Mathematics The Chinese University of Hong KongShatinNTHong Kong

In this paper,we study shifted restated full orthogonalization method with deflation for simultaneously solving a number of shifted systems of linear *** analysis shows that with the deflation technique,the new residual of shifted restarted FOM is still collinear with each ***,the new approach can solve the shifted systems simultaneously based on the same Krylov *** experiments show that the deflation technique can significantly improve the convergence performance of shifted restarted FOM.

关键词： Shifted linear systems full orthogonalization method restarted Arnoldi process deflation collinear

Cross-Correlation Detection of Point Sources in the WMAP First Year Data

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Chinese Journal of Astronomy and Astrophysics 2007年第2期7卷 199-208页

作者： jian-yin Nie Shuang-Nan Zhang Department of Physics and Center for Astrophysics Tsinghua University Beijing 100084 Key Laboratory of Particle Astrophysics Institute of High Energy Physics Chinese Academy ofSciences Beijing 100049

We apply a Cross-Correlation （CC） method developed previously for detecting gamma-ray point sources to the WMAP first year data by using the Point-Spread Function of WMAP and obtain a full sky CC coefficient map. We find that the CC method is a powerful tool to examine the WMAP foreground residuals which can be further cleaned accord- ingly. Evident foreground signals are found in the WMAP foreground cleaned maps and the Tegmark cleaned map. In this process 101 point sources are detected, and 26 of them are new sources additional to the originally listed WMAP 208 sources. We estimate the flux of these new sources and verify them by another method. As a result, a revised mask file based on the WMAP first year data is produced by including these new sources.

关键词： cosmic microwave background: WMAP - cross-correlation - radio point source

A study on simultaneous removal of NO and SO2 by using sodium persulfate aqueous scrubbing

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Chinese Journal of Chemical Engineering 2018年第7期26卷 1536-1544页

作者： Xue Kang Xiaoxun Ma jian'an yin Xuchun Gao School of Chemical Engineering Northwest UniversityXi'an 710069China Chemical Engineering Research Center of the Ministry of Education(MOE)for Advanced Use Technology of Shanbei Energy Xi'an 710069China Shaanxi Research Center of Engineering Technology for Clean Coal Conversion Xi'an 710069China International Scientific and Technological Cooperation Base of the Ministry of Science and Technology(MOST)for Clean Utilization of Hydrocarbon Resources.Xi'an 710069 China Xi'an Shaangu Power Co. Ltd.Xi'an 710075China

Nitric oxide （NO） removal and sulfur dioxide （SO2） removal by sodium persulfate （Na2S2O8） were studied in a Bubble Column Reactor. The proposed reaction pathways of NO and SO2 removal are discussed. The effects of temperatures （35-90℃）, Na25208 （0.05-0.5 mol·L-1）, FeSO4 （0.5-5.0 m mol·L-1） and H2O2 （0.25 mol·L-1） on NO and SO2 removal were investigated. The results indicated that increased persulfate concentration led to increase in NO removal at various temperatures. SO2 was almost completely removed in the temperature range of 55-85 ℃. Fe2 ＋ accelerated persulfate activation and enhanced NO removal efficiency. At 0.2 mol· L- 1 Na2S2O8 and 0.5-1.0 mmol· L-1Fe2 ＋, NO removal of 93.5%-99% was obtained at 75-90 ℃, SO2 removal was higher than 99% at all temperatures. The addition of 0.25 mol. L i H202 into 0.2 mol·L-1· Na2S2O8 solution promoted NO removal efficiency apparently until utterly decomposition of H2O2, the SO2 removal was as high as 98.4% separately at 35 ℃ and 80 ℃.

关键词： Simultaneous removal of NO and SO2 Sodium persulfate Ferrous sulfate Hydrogen peroxide Active radicals

Defect calculations with quasiparticle correction: A revisited study of iodine defects in CH3NH3PbI3

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Chinese Physics B 2022年第1期31卷 511-515页

作者： Ling Li Wan-jian yin College of Energy Soochow Institute for Energy and Materials Innovations(SIEMIS)and Jiangsu Provincial Key Laboratory for Advanced Carbon Materials and Wearable Energy TechnologiesSoochow UniversitySuzhou 215006China Light Industry Institute of Electrochemical Power Sources Soochow UniversitySuzhou 215006China Key Laboratory of Advanced Optical Manufacturing Technologies of jiangsu Province&Key Laboratory of Modern Optical Technologies of the Education Ministry of China Soochow UniversitySuzhou 215006China

Defect levels in semiconductor band gaps play a crucial role in functionalized semiconductors for practical applications in optoelectronics;however,first-principle defect calculations based on exchange-correlation functionals,such as local density approximation,grand gradient approximation(GGA),and hybrid functionals,either underestimate band gaps or misplace defect *** this study,we revisited iodine defects in CH_(3)NH_(3)PbI_(3) by combining the accuracy of total energy calculations of GGA and single-electron level calculation of the GW *** combined approach predicted neutral Im_(i) to be unstable and the transition level of Im_(i)(+1/-1)to be close to the valence band ***,Im_(i) may not be as detrimental as previously ***,Vm I may be unstable in the-1 charged state but could still be detrimental owing to the deep transition level of Vm I(+1/0).These results could facilitate the further understanding of the intrinsic point defect and defect passivation observed in CH_(3)NH_(3)PbI_(3).

关键词： quasiparticle correction defect calculation GW theory methylammonium lead iodide

Designing solar-cell absorber materials through computational high-throughput screening

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Chinese Physics B 2020年第2期29卷 1-9页

作者： Xiaowei jiang Wan-jian yin College of Energy Soochow Institute for Energy and Materials Innovations(SIEMIS)Soochow UniversitySuzhou 215006China Key Laboratory of Advanced Carbon Materials and Wearable Energy Technologies of jiangsu Province Soochow UniversitySuzhou 215006China Key Laboratory of Advanced Optical Manufacturing Technologies of jiangsu Province&Key Laboratory of Modern Optical Technologies of Education Ministry of China Soochow UniversitySuzhou 215006China

Although the efficiency of CH3 NH3 PI3 has been refreshed to 25.2%,stability and toxicity remain the main challenges for its *** search for novel solar-cell absorbers that are highly stable,non-toxic,inexpensive,and highly efficient is now a viable research *** this review,we summarize our recent research into the high-throughput screening and materials design of solar-cell absorbers,including single perovskites,double perovskites,and materials beyond ***3(single perovskite),Ba2 BiNbS6(double perovskite),HgAl2 Se4(spinel),and IrSb3(skutterudite)were discovered to be potential candidates in terms of their high stabilities,appropriate bandgaps,small carrier effective masses,and strong optical absorption.

关键词： solar cell high-throughput materials design first-principles calculations