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Multi-fidelity gaussian process based empirical potential development for Si:h nanowires

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Theoretical & Applied Mechanics Letters 2020年第3期10卷 195-201页

作者： Moonseop Kim huayi yin guang Lin School of Mechanical Engineering Purdue UniversityWest LafayetteIN 47906-2045USA School of Computer and Information Engineering Xiamen University of TechnologyXiamen 361024China Department of Mathematics Purdue UniversityWest LafayetteIN 47906-2045USA

In material modeling,the calculation speed using the empirical potentials is fast compared to the first principle calculations,but the results are not as accurate as of the first principle *** principle calculations are accurate but slow and very expensive to *** this work,first,the h-h binding energy and h2-h2 interaction energy are calculated using the first principle calculations which can be applied to the Tersoff empirical ***,the h-h parameters are *** fitting h-h parameters,the mechanical properties are ***,to integrate both the low-fidelity empirical potential data and the data from the high-fidelity firstprinciple calculations,the multi-fidelity gaussian process regression is employed to predict the hh binding energy and the h2-h2 interaction *** results demonstrate the accuracy of the developed empirical potentials.

关键词： Multi-fidelity gaussian process regression Inter-atomic potential and forces Elasticity

Facile Synthesis of 4,5-Disubstituted 2h-1,2,3-Triazoles by Catalyst-free Cycloaddition between Substituted Vinyl Sul- fones and Sodium Azide under Ambient Conditionst

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Chinese Journal of Chemistry 2012年第12期30卷 2786-2790页

作者： Yang Jinjin yin Wei Liu Renhua Chu Changhu School of Pharmacy Shanghai Key Laboratory of New Drug Design East China University of Science and Technology 130 Meilong Road Shanghai 200237 China

A highly efficient method for readily preparing 4,5-disubstituted 2h-1,2,3-triazoles was found. Under ambient conditions, a catalyst free cycloaddition between substituted vinyl sulfones and sodium azide could be completed in a very short time. In this cycloaddition process, sulfonyl group acts as a leaving group, while its ester group was retained.

关键词： vinyl sulfone sodium azide cycloaddition 1,2,3-triazole catalyst free

Metastable Equilibrium in Quaternary System Li_2SO_4+K_2SO_4+Li_2CO_3+K_2CO_3+h_2O at 288 K

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Chemical Research in Chinese Universities 2007年第2期23卷 208-211页

作者： SANg Shi-hua yin hui-an LEI Ning-fei College of Materials and Chemistry ＆ Chemical Engineering Chengdu University of TechnologyChengdu 610059 P. R. China

Metastable equilibrium solubilities and densities of the Li2SO4 ＋ K2SO4 ＋ Li2CO3 ＋ K2CO3 ＋ h2O system at 288 K were determined experimentally by using the isothermal evaporation method. According to the experimental data, the metastable equilibrium solubility phase diagram was constructed. In the phase diagram, there are three invariant points, seven univariant curves, and five fields of crystallization： Li2SO4· h2O2,K2SO4, Li2CO3, K2CO3 · 3/ 2h2O and K2SO4· Li2SO4. The double salt K2SO4 · Li2SO4 was found in the metastable equilibria. Lithium carbonate（ Li2CO3 ） has the smallest solubility in the quaternary system.

关键词： Metastable equilibrium Carbonate Sulphate Solubility

The　Evolution　of　IR　Spectra　of　h_2　Adsorbed　on　ZrO_2　with　Changing　Temperature（298－723K）

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Chinese Chemical Letters 1996年第11期7卷 1051-1053页

作者： Li, W yin, YQ hou, RL Zheng, PJ ChINESE ACAD SCI LANZHOU INST CHEM PHYSLANZHOU 730000PEOPLES R CHINA FUDAN UNIV RES CTR ANAL & MEASUREMENTSHANGHAI 200433PEOPLES R CHINA

*** at 1559.0, 1441 .0, 1378 .9, 13603, 1031. 1,981 .4 and 947.3 cm -1 due tovarious types of dissociative adsorption of h2 over ZrO2 with changing temperatore wereobserved by in situ FT-IR spectroscopy.

关键词： ZrO2 Adsorbed Changing h2 Spectra Temperature Evolution IR

Asymmetric Conjugate Addition of Alcohols to (R)-(-)-5-[(1R,2S,5R)-Menthyloxy]-2-(5h)-Furanone

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Chinese Chemical Letters 1997年第5期8卷 365-366页

作者： Fu An KANg hong Yi yin and Cheng Lie yin(Departmenl of Chemistry, Beijing Normal Uviiversity, Beijing 100875) BEIJINg NORMAL UNIV DEPT CHEMBEIJING 100875PEOPLES R CHINA

A series of enantiomencally pure (4R,5R)-(-)-4-alkryloxy-5-[(1R,2dihydro-2(5h)-furanones (2) have been synthesized in excellent yields via asymmetric conjugateadditions of primary alcohols to (R)-(-)-5-[(1R,2S,5R)-menthyloxy]-2(5h)-furanone (1) in the presenceof a catalytic amount of sodium in DMF, which provides access to new multifunctional homochiralbuilding blocks, optically. pure (R) or (S)-2-alkyloxy- 1,4-butanediols (3).

关键词： hNMR IR Menthyloxy cm KBr De Furanone Asymmetric Conjugate Addition of Alcohols to

Room temperature solution-phase synthesis of flower-like nanostructures of [Ni_3(BTC)_2·12h_2O] and their conversion to porous NiO

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Chinese Chemical Letters 2013年第8期24卷 663-667页

作者： Li-Na Jin Qing Liu Wei-yin Sun Coordination Chemistry Institute State Key Laboratory of Coordination ChemistrySchool of Chemistry and Chemical EngineeringNanjing National Laboratory of MicrostructuresNanjing University

hierarchical flower-like architectures of[Ni_3（BTC）_2·12h_2O]（BTC^3=benzene-1,3,5-tricarboxylate） were successfully prepared by a simple solution-phase method under mild conditions without any template or ***-pure porous NiO nanocrystals were obtained by annealing the Ni-BTC complex without significant alteration in *** product was characterized by X-ray diffraction techniques,field-emission scanning electron microscopy（FESEM）.transmission electron microscopy（TEM） and high-resolution TEM（hRTEM）.The catalytic effect of the NiO product was investigated on the thermal decomposition of ammonium perchlorate（AP） and it was found that the annealed NiO product has higher catalytic activity than the commercial NiO.

关键词： Nickel oxide Nanostructures Metal-organic frameworks Mesoporous materials

Delay-Dependent h_∞ Synchronization for general Delayed Complex Networks with Stochastic Disturbances

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Wuhan University Journal of Natural Sciences 2013年第6期18卷 471-476页

作者： TU Lilan yin Shuifang hubei Province Key Laboratory of Systems Science in Metallurgical Process Wuhan University of Science and Technology

In this paper, the h∞ synchronization is intensively investigated for general delayed complex dynamical networks. The network under consideration contains unknown but bounded nonlinear coupling functions, time-varying delay, external distur- bances, and lt6-type stochastic disturbances, which is a zero-mean real scalar Wiener process. Based on the stochastic Lyapunov stability theory, Ito＇s differential rule, and linear matrix inequality （LMI） optimization technique, some delay-dependent h∞ synchro- nization schemes are established, which guarantee robust stochas- tically mean square asymptotically synchronization for drive net- work and noise-perturbed response network as well as achieving a prescribed stochastic robust h∞ performance level. Finally, de- tailed and satisfactory numerical results have validated the feasi- bility and the correctness of the proposed techniques.

关键词： delay-dependent h∞ synchronization general de-layed complex networks with stochastic disturbances linear ma-trix inequality (LMI) mean- square stability

Strong electronic coupling of CoNi and N-doped-carbon for efficient urea-assisted h2 production at a large current density

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Carbon Energy 2023年第12期5卷 187-199页

作者： guangfu Qian Jinli Chen Wenjie Jiang Tianqi Yu Kexin Tan Shibin yin guangxi Key Laboratory of Electrochemical Energy Materials College of Chemistry and Chemical EngineeringCollege of Light Industry and Food EngineeringGuangxi UniversityNanningChina

Exploiting efficient urea oxidation reaction(UOR)and hydrogen evolution reaction(hER)catalysts are significant for energy-saving h2 production through urea-assisted water electrolysis,but it is still ***,carbon-encapsulated CoNi coupled with CoNiMoO(CoNi@CN-CoNiMoO)is prepared by solvothermal method and calcination to enhance the activity/stability of urea-assisted water electrolysis at large current *** exhibits good activity for UOR(E10/1,000=1.29/1.40 V)and hER(E-10/-1000=-45/-245 mV)in 1.0 M KOh+0.5 M urea *** the UOR||hER system,CoNi@CN-CoNiMoO only needs 1.58 V at 500 mA cm-2 and shows good *** functional theory calculation suggests that the strong electronic interaction at the interface between NiCo alloy and N-doping-carbon layers can optimize the adsorption/desorption energy of UOR/hER intermediates and accelerate the water dissociation,which can expedite urea decomposition and Volmer step,thus increasing the UOR and hER activity,*** work provides a new solution to design UOR/hER catalysts for h2 production through urea-assisted water electrolysis.

关键词： carbon-encapsulated structure catalyst hydrogen production large current density urea-assisted water electrolysis

TWO-gRID ALgORIThM OF h^(1)-gALERKIN MIXED FINITE ELEMENT METhODS FOR SEMILINEAR PARABOLIC INTEgRO-DIFFERENTIAL EQUATIONS

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Journal of Computational Mathematics 2022年第5期40卷 667-685页

作者： Tianliang hou Chunmei Liu Chunlei Dai Luoping Chen yin Yang School of Mathematics and Statistics Beihua UniversityJilin 132013China College of Science Hunan University of Science and EngineeringYongzhou 425199China School of Mathematics Southwest Jiaotong UniversityChengdu 611756China hunan Key Laboratory for Computation and Simulation in Science and Engineering Key Laboratory of Intelligent Computing&Information Processing of Ministry of EducationSchool of Mathematics and Computational ScienceXiangtan UniversityXiangtan 411105China

In this paper,we present a two-grid discretization scheme for semilinear parabolic integro-differential equations by h1-galerkin mixed finite element *** use the lowest order Raviart-Thomas mixed finite elements and continuous linear finite element for spatial discretization,and backward Euler scheme for temporal ***,a priori error estimates and some superclose properties are ***,a two-grid scheme is presented and its convergence is *** the proposed two-grid scheme,the solution of the nonlinear system on a fine grid is reduced to the solution of the nonlinear system on a much coarser grid and the solution of two symmetric and positive definite linear algebraic equations on the fine grid and the resulting solution still maintains optimal ***,a numerical experiment is implemented to verify theoretical results of the proposed *** theoretical and numerical results show that the two-grid method achieves the same convergence property as the one-grid method with the choice h=h^(2).

关键词： Semilinear parabolic integro-differential equations h^(1)-galerkin mixed finite element method A priori error estimates Two-grid Superclose.