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Spacial Structure of Cationic Phosphorus Ligand-Ru （Ⅱ） Halide Complexes-by DFT Study

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Chinese Chemical Letters 2005年第11期16卷 1555-1558页

作者： Yi Xin ZHAO shu guang wang School of Chemistry and Chemical Technology Shanghai Jiaotong University Shanghai 200240

The full-parameter geometry optimization of cationic （ S ） - BINAP - Ru （ Ⅱ ） halide complex was performed by DFT method using B3LYP, PW91 and PBE potentials with several basis sets. PW91 with 3-21G / SDD basis sets is found to be the most suitable method with consideration of both precision and efficiency. The dihedral angles （ θ ） of the binaphthyl or biphenyl with different phosphorus ligand - Ru （ Ⅱ ） halide complexes were found changing from 59.9 to 79.3 degree, while the natural bite angle （ βn ） of those complexes only changes from 87.4 to 90.3 degree. It is different from the common view of asymmetric organic chemists＇ that θ directly influences βn.

关键词： Chiral phosphorus ligand DFT dihedral angle(θ) natural bite angle(βn).

Qualitatively and quantitatively assessing the aggregation ability of sludge during aerobic granulation process combined XDLVO theory with physicochemical properties

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Journal of Environmental Sciences 2018年第5期30卷 154-160页

作者： Shasha Yuan Mingming Gao Hui Ma Muhammad Zaheer Afzal Yun-Kun wang Mingyu wang Hai Xu shu-guang wang Xin-Hua wang Shandong Provincial Key Laboratory of Water Pollution Control and Resource Reuse School of Environmental Science and EngineeringShandong UniversityJinan 250100China Beijing Municipal Commission of Urban Planning Tongzhou District Branch Beijing 101101China State Key Laboratory of Microbial Technology School of Life SciencesShandong UniversityJinan 250100China

Inexact mechanism of aerobic granulation still impedes optimization and application of aerobic granules. In this study, the extended Derjaguin, Landau, Verwey, and Overbeek（XDLVO） theory and physicochemical properties were combined to assess the aggregation ability of sludge during aerobic granulation process qualitatively and quantitatively. Results show that relative hydrophobicity of sludge and polysaccharide content of extracellular polymeric substances（EPS） increased, while electronegativity of sludge decreased during acclimation phase. After 20 days＇ acclimation, small granules began to form due to high aggregation ability of sludge. Since then, coexisted flocs and granules possessed distinct physicochemical properties during granulation and maturation phase. The relative hydrophobicity decreased while electronegativity increased for flocs, whereas that for granules presented reverse trend. Through analyzing the interaction energy using the XDLVO theory, small granules tended to self-grow rather than self-aggregate or attach of flocs due to poor aggregation ability between flocs and granules during the granulation phase. Besides, remaining flocs were unlikely to self-aggregate owing to poor aggregation ability, low hydrophobicity and high electronegativity.

关键词： Aerobic granulation XDLVO theory Aggregation ability Extracellular polymeric substances

A new flavonoid from the bract of Zea mays L.

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Chinese Chemical Letters 2010年第11期21卷 1350-1351页

作者： Yan wang Yin Yan Liu Xiao Hong Yang Di Chen Cheng Peng guang shu wang School of Pharmaceutical Sciences Jilin University Changchun 130021 China The Third Hospital Jilin University Changchun 130012 China

A new flavonoid was isolated from the bract of Zea mays *** structure of the compound was identified as 4＇,5,7-trihydroxy-3＇,5＇-dimethoxyflavone 7-O-[β-D-apiofuranosyl（1→2）]-β-D-glucopyranoside on the ground o... 详细信息

关键词： Zea mays L. Flavonoid Bract

A Novel Method for Forecasting Freak Wave Occurrence in A Short Crested Coastal Sea

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China Ocean Engineering 2024年第1期38卷 104-116页

作者： wang Ying-guang State Key Laboratory of Ocean Engineering Shanghai Jiao Tong UniversityShanghai 200240China School of Ocean and Civil Engineering Shanghai Jiao Tong UniversityShanghai 200240China

In order to forecast the distribution of crest amplitudes and the occurrence of freak waves in a short crested coastal sea,a novel transformed linear simulation method is initially proposed in this paper.A Hermite transformation model expressed as a monotonic cubic polynomial serves as the foundation for the novel simulation *** wave crest amplitude exceedance probabilities of two sea states-one with a directional wave spectrum based on the measured wave elevation data at the Yura coast and the other with a typical directional JONSWAP wave spectrum-have been predicted using the novel simulation method that has been *** likelihood that a particular critical wave crest amplitude will be exceeded is directly correlated with the probability that freak waves will *** is shown that the novel simulation approach suggested can provide predictions that are more precise than those obtained from the Rayleigh crest amplitude distribution model,the Jahns and Wheeler crest amplitude distribution model,or the conventional linear simulation *** study also demonstrated that the nonlinear simulation method is less effective than the novel simulation method in terms of efficiency.

关键词： wave crest amplitude freak waves short crested sea transformed linear simulation

Spacial Structure of Cationic Phosphorus Ligand–Ru (II) Halide Complexes—by DFT Study

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Chinese Chemical Letters 2005年第11期 139-142页

作者： Yi Xin ZHAO, shu guang wang* School of Chemistry and Chemical Technology, Shanghai Jiaotong University, Shanghai 200240

The full-parameter geometry optimization of cationic ( S ) – BINAP – Ru ( II ) halide complex was performed by DFT method using B3LYP, PW91 and PBE potentials with several basis sets. PW91 with 3-21G / SDD basis sets is found to be the most suitable method with consideration of both precision and efficiency. The dihedral angles ( θ ) of the binaphthyl or biphenyl with different phosphorus ligand – Ru ( II ) halide complexes were found changing from 59.9 to 79.3 degree, while the natural bite angle ( βn ) of those complexes only changes from 87.4 to 90.3 degree. It is different from the common view of asymmetric organic chemists’ that θ directly influences βn.

关键词： Chiral phosphorus ligand DFT dihedral angle (θ) natural bite angle (βn)

Differentially private SGD with random features

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Applied Mathematics(A Journal of Chinese Universities) 2024年第1期39卷 1-23页

作者： wang Yi-guang GUO Zheng-chu Polytechnic Institute of Zhejiang University Zhejiang UniversityHangzhou 310015China School of Mathematical Sciences Zhejiang UniversityHangzhou 310058China

In the realm of large-scale machine learning,it is crucial to explore methods for reducing computational complexity and memory demands while maintaining generalization ***,since the collected data may contain some sensitive information,it is also of great significance to study privacy-preserving machine learning *** paper focuses on the performance of the differentially private stochastic gradient descent(SGD)algorithm based on random *** begin,the algorithm maps the original data into a lowdimensional space,thereby avoiding the traditional kernel method for large-scale data storage ***,the algorithm iteratively optimizes parameters using the stochastic gradient descent ***,the output perturbation mechanism is employed to introduce random noise,ensuring algorithmic *** prove that the proposed algorithm satisfies the differential privacy while achieving fast convergence rates under some mild conditions.

关键词： learning theory differential privacy stochastic gradient descent random features reproducing kernel Hilbert spaces

Etiology and surgical treatment of hilar bile duct stricture

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Hepatobiliary & Pancreatic Diseases International 2003年第4期2卷 587-593页

作者： Zhen-Ping He Wen-Lin Hou Ping Bie Jia-Hong Dong shu-guang wang Ben-Li Han Jin-Xiu Cai Zhi-Hua Li Ping Chen Kuan-Sheng Ma shu-Guo Zheng Institute of Hepatobiliary Surgery Southwest Hospital Third Military Medical University Chongqing 400038 China. hezhenping@***

OBJECTIVE: To improve the surgical effects of hilar duct ***: The clinical data of 76 patients with hilar bile duct stricture treated at our hospital from1990 to 2000 were analyzed. The diagnosis was determined by triad signs of cholangitis, increase of ALPand γ-GGT levels, dilation of intrahepatic and extrahepatic bile ducts confirmed by ultrasonography(US), computed tomography (CT), percutaneous transhepatic cholangiography (PTC) or endoscopicretrograde cholangiopancreatography (ERCP). The location of stricture was divided according to theBismuth classification ***: Among the 76 patients, 46 (60.5%) suffered from injurious stricture, including 13% ofBismuth type Ⅰ, 39% of type Ⅱ, 19.4% of type Ⅲ, and 28.2% of type Ⅳ. Inflammatory stricture wasfound in 28 patients, locating in the left hepatic duct (LHD) 46.4% (13/28), the right hepatic duct(RHD) 35.7% (10/28), and the common hepatic duct (CHD) 17.9% (5/28), respectively. Thepercentages of patients with stricture due to Mirizzi’s syndrome, bile duct cyst, and sclerosingcholangitis were 9.2%, 3.9% and 2.6%, respectively. Bile duct repair procedures included biliaryreconstruction with pedicled umbilical vein graft for 9.2% of the patients, and proximalcholangiojejunostomy combined with LHD and RHD plasticity for 92.2% Seventy of the 76 patients werefollowed up for 2-10 years, and the excellent outcome rate was 94.7%.CONCLUSIONS: Injurious stricture is the major type of hilar bile duct stricture. Inflammatory strictureis mainly composed of RHD. Hilar bile duct stricture should be treated surgically according to variousetiological features and technical principles of biliary repair.

关键词： stricture bile duct operation repair

Bonding Properties of 4f shells in Lanthanide Compounds

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Bonding Properties of 4f shells in Lanthanide Compounds

Cr^(3+) activated Na_(3)RESi_(3)O_(9)(RE=Y,Lu,Sc) silicate broadband near-infrared phosphors for luminescence towards NIR-Ⅱ region via a multi-site occupancy strategy

第十三届全国量子化学会议

作者： Wei Xu shu-guang wang Hong-Jun Fan Dalian Institute of Chemical Physics Chinese Academy of Sciences School of Chemistry and Chemical Engineering Shanghai Jiao Tong University

Lanthanide（Ln） 4f shells are always considered as inert in chemical interactions. This quasi-relativistic density functional theory（DFT） investigation is focused on the contribution of 4 f shells to bonding in three series of lanthanide compounds, i.e. trifluorides LnF（Ln = La-Lu）, monochalcogenides LnX（Ln = La-Eu, X = O, S, Se, Te） and silicon clusters LnSi/LnSi（Ln = Pr,Eu,Gd,Tb,Yb）. Orbital mixing is found between Ln（4f） and F（2p） shells in LnF, but the molecule is still ionic. Covalent character is observed in Ln-O bond lengths and overlap integrals. 4f charge population decreases when an electron is ionized from specific orbits of silicon clusters. Ln（4f） shells should be treated as valence shells in calculation.

关键词： lanthanide 4f shell DFT bonding

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Journal of Rare Earths 2024年第8期42卷 1447-1457,I0002页

作者： Jiantong wang Changshuai Gong Sihan Yang Qi Zhu Xuejiao wang Ji-guang Li College of Chemistry and Materials Engineering Bohai UniversityJinzhou121007China Key Laboratory for Anisotropy and Texture of Materials(Ministry of Education) School of Materials Science and EngineeringNortheastern UniversityShenyang110819China Research Center for Electronic and Optical Materials National Institute for Materials ScienceTsukubaIbaraki 305-0044Japan

Phosphor-converted near-infrared light-emitting diodes(NIR pc-LEDs) are finding applications in various fields including food quality analysis,biomedical imaging,night vision,and *** crucial factor in the development of NIR pc-LEDs devices lies in the advancement of high-performance broadband NIR phosphors,In this work,novel Cr^(3+)-activated silicate phosphors NaRESi_(3)O_(9)(RE=Y,Lu,Sc) are *** silicate has a special 3D network structure in which RE has four different sites,forming four octahedrons and providing suitable occupation sites for Cr^(3+).The phosphors demonstrate a wide emission spectrum ranging from 750 to 1450 nm when excited by light at 468 *** full width at half maximum(FWHM),which benefits from the presence of Cr^(3+)ions occupying multiple sites,is measured to be 203 ***,the strongest emission peak is observed at a longer wavelength of 984 nm compared to most other systems activated by Cr^(3+).The Na_(3)ScSi_(3)O_(9) lattice provides a weak crystal field(Dq/B=1.97) and weak phonon-photon coupling for Cr^(3+),and the integrated emission intensity of Na_(3)ScSi_(3)O_(9):0,03Cr^(3+)is 4.66 times stronger than that of Na_(3)YSi_(3)O_(9):0.03Cr^(3+).

关键词： Rare earths Broadband near-infrared Silicate Photoluminescence Cr^(3+)