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Computational Simulation and Electrochemically Deposited Molecularly Imprinted Polymer-coated Carbon Glass Electrode for Triclosan Detection

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Chinese Journal of Structural Chemistry 2020年第7期39卷 1252-1260页

作者： GAO Bo tang shan-shan LIU Jun-Bo JIN Rui-Fa College of Resources and Environment Jilin Agricultural UniversityChangchun 130118China College of Chemistry and Chemical Engineering Chifeng UniversityChifeng 024000China

Triclosan,a kind of multi-purpose biocide,was widely used household cleaning and personal care *** widespread use of triclosan has potential risk to the ecotype and human health due to its release into sediment,surface and ground water resources.A molecularly imprinted electrochemical sensor for triclosan detection in cosmetic emulsion was synthesized and *** order to determine the suitable monomer and evaluate the template-monomer geometry as well as the interaction energy in the template-monomer prepolymerization mixture,a computational study was *** found that the complex formed by hybrid monomers(triclosan(o-phenylenediamine-co-resorcinol))had more hydrogen bonds and larger binding energy than that by single kind of monomers(triclosan(o-phenylenediamine)2 and triclosan(resorcinol)2).Therefore,hybrid monomers were used to synthesize the imprinted electrochemical sensor,which exhibits a high sensitivity and selectivity for triclosan sensing with the detection range 0~15 ng·mL-1 and detection limit 0.41 ng·mL-1.

关键词： computational simulation electrochemical synthesis molecular imprinting triclosan hybrid monomers

Incorporation of Isopolyoxometalate into the Crystal and Membrane of ZIF-8

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Chinese Journal of Structural Chemistry 2020年第8期39卷 1395-1404,1358页

作者： LIANG Da-Dong YANG Yu-Ling ZHOU Qing-Hua LIU Jun-B tang shan-shan Key Laboratory of Straw Biology and Utilization The Ministry of EducationJilin Agricultural UniversityChangchun 130118China College of Resources and Environment Jilin Agricultural UniversityChangchun 130118China College of Life Sciences Jilin Agricultural UniversityJilin 130118China

With the aim of designing and preparing the materials based on polyoxometalates(POMs)and the metal-organic frameworks(MOFs)toward desired applications,a facile approach was developed to incorporate the clusters of Mo7O24^6-(Mo7),a representative isopolyoxometalate,into the vacant cages of *** the so-called strategy of building MOF bottles around the POM ships,the powdered crystals and crystalline membrane of Mo7@ZIF-8 were synthesized,*** products were characterized by IR,PXRD,N2 adsorption,and *** Mo7@ZIF-8 crystals could effectively adsorb malachite green(MG)from water,and the maximum adsorption capacity reached 1963 mg·g^-*** Mo7@ZIF-8 crystals could also be used for selectively adsorbing MG from the mixed dye solution containing MG and methyl orange(MO).Moreover,the Mo7@ZIF-8 membrane exhibited the proton conductivity of 9.5×10^-2 S·cm^-1 at 75℃under 98%relative humidity.

关键词： metal-organic framework ZIF-8 polyoxometalate functionalization isopolyoxometalate

Theoretical Researches on the Self-assembly System of Molecularly Imprinted Polymers Formed via Phenobarbital and Acrylamide

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Chinese Journal of Structural Chemistry 2019年第7期38卷 1069-1078页

作者： WANG Guang-Yu LIU Jun-Bo tang shan-shan CHANG Hai-Bo JIN Rui-Fa College of Food Science and Engineering Jilin Agricultural University Changchun 130118China College of Resources and Environment Jilin Agricultural University Changchun 130118 China College of Life Science Jilin Agricultural University Changchun 130118 China College of Chemistry and Chemical Engineering Chifeng University Chifeng 024000 China

For preparing the phenobarbital(PHN) molecularly imprinted polymers(MIPs) with higher adsorption and selectivity properties, we used the M062 X/6-31 g(d,p) method of density functional theory to predict the various properties of PHN-MIPs. Here PHN is as the imprinted molecule and acrylamide(AM) as the functional monomer. The ethylene glycol dimethacrylate,trimethylolpropane trimethacrylate, divinyl benzene, and pentaerythritol trimethacrylate are as the cross-linking agents, respectively. The acetonitrile, chloroform, toluene, and tetrahydrofuran are used as the solvents, respectively. The configurations of the molecular imprinting self-assembly system for PHN and AM have been simulated to study their bonding sites, binding energy, amount of hydrogen bond, and interaction mechanism. The essence of imprinting interaction for PHN and AM has been revealed by the atomic in the molecule theory. Meanwhile, the analogues of PHN were used to discuss the selectivity property of the stable PHN-AM complex. The results show that the PHN interacts with AM through hydrogen bonds. When the imprinting molar ratio of PHN-AM is1:6 and the THF is as the solvent, the amount of their hydrogen bonds is the most, the binding energy is the lowest, and their configuration is the most stable. In comparison with the other cross-linking agents(EGDMA, TRIM, and DVB), the PETA is more suitable for PHN-MIPs. The selective property of PHN-MIP to PHN is excellent when PHN and DMBA exist at the same time.

关键词： PHN AM molecularly imprinted polymers computational simulation

Facet effects on bimetallic ZnSn hydroxide microcrystals for selective electrochemical CO2 reduction

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Green Energy & Environment 2024年第8期9卷 1314-1320页

作者： Liu Han Cheng-wei Wang shan-shan Luo Ying-tang Zhou Bing Li Ming Liu School of Chemistry and Chemical Engineering Harbin Institute of Technology National Engineering Research Center for Marine Aquaculture Marine Science and Technology CollegeZhejiang Ocean University

Employing crystal facets to regulate the catalytic properties in electrocatalytic carbon dioxide reduction reaction（eCO2RR） has been well demonstrated on electrocatalysts containing single metals but rarely explored for bimetallic systems. Here, we synthesize Zn Sn（OH）6（ZSO）microcrystals（MCs） with distinct facets and investigate the facet effects in eCO2RR. Electrochemical studies and in situ Fourier Transform Infrared Spectroscopy（in situ-FTIR） reveal that ZSO MCs produce mainly C1 products of HCOOH and CO. The {111} facet of the ZSO MCS exhibits higher selectivity and faradaic efficiency（FE） than that of the {100} facet over a wide range of potentials（-0.9 V ～-1.3 V versus RHE）. Density Functional Theory（DFT） calculations elucidate that the {111} facet is favorable to the adsorption/activation of CO2molecules,the formation of intermediate in the rate-determining step, and the desorption of C1 products of CO and HCOOH molecules.

关键词： ZnSn(OH) 6 Crystal facets Electrochemical carbon dioxide reduction C1 product Density functional theory

Enhancement of Photocatalytic Degradation of Polyvinyl Chloride Plastic with Fe_(2)O_(3) Modified AgNbO_(3) Photocatalyst under Visible-light Irradiation

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Chinese Journal of Structural Chemistry 2021年第12期40卷 1595-1603,1552页

作者： CHANG Hai-Bo LIU Jun-Bo DONG Zheng WANG Dan-Dan XIN Yu JIANG Zhuo-Lin tang shan-shan College of Resource and Environmental Science Jilin Agricultural UniversityChangchun 130118China

The solid-phase photocataKtic degradation of polyvinyl chloride(PVC)plastic with AgNbO_(3)/Fe_(2)O_(3) is studied under visible-light *** PVC-(AgNbO_(3)/Fe_(2)O_(3))samples are characterized by X-ray photoelectron spectroscope(XPS),scanning electron microscope(SEM),gas chromatography(GC),and UV-vis diffusion reflectance spectra(UV-vis DRS).The photocatalytic properties of PVC-(AgNbO_(3)/Fe_(2)O_(3))samples are systematically *** amounts of generated CO2,greater texture change and higher weight loss rate were exhibited in the system of PVC-(AgNbO_(3)/Fe_(2)O_(3))than pure PVC *** weight loss rate is ten times higher than that of pure PVC film,which reaches to 46.53%with optimum amount of O.5wt% Fe_(2)O_(3).Active radicals generate primarily on the surface of Fe_(2)O_(3) particles,which cause composite plastic decomposition on the PVC-(AgNbO_(3)/Fe_(2)O_(3))interface and extend into polymer *** study provides a new promising way to degrade the plastic waste under visible-light.

关键词： photocatalytic degradation polyvinyl chloride AgNbO_(3)/Fe_(2)O_(3)

IHVFL: a privacy-enhanced intention-hiding vertical federated learning framework for medical data

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Cybersecurity 2024年第2期7卷 96-112页

作者： Fei tang Shikai Liang Guowei Ling Jinyong shan College of Computer Science and Technology Chongqing University of Posts and TelecommunicationsNo.2Chongwen RoadNan'an DistrictChongqing 400065China School of Cyber Security and Information Law Chongqing University of Posts and TelecommunicationsChongqing 400065China sudo Technology Co. LTD.Beijing 100083China

Vertical Federated Learning(VFL)has many applications in the field of smart healthcare with excellent ***,current VFL systems usually primarily focus on the privacy protection during model training,while the preparation of training data receives little *** real-world applications,like smart healthcare,the process of the training data preparation may involve some participant's intention which could be privacy information for this *** protect the privacy of the model training intention,we describe the idea of Intention-Hiding Vertical Feder-ated Learning(IHVFL)and illustrate a framework to achieve this privacy-preserving ***,we construct two secure screening protocols to enhance the privacy protection in feature ***,we implement the work of sample alignment bases on a novel private set intersection ***,we use the logistic regression algorithm to demonstrate the process of *** show that our model can perform better efficiency(less than 5min)and accuracy(97%)on Breast Cancer medical dataset while maintaining the intention-hiding goal.

关键词： Medical data Vertical federated learning Privacy-presserving Intention-hiding Logistic regression

Theoretical Study on Electronic, Optical, and Charge Transfer Properties of Starburst Triphenylamine as Sensibilizer @TiO2 Cluster for Dye-sensitized Solar Cells

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Chinese Journal of Structural Chemistry 2019年第9期38卷 1441-1454页

作者： LV Xiao-Li YANG Yi ZHANG Xin-Yue LIANG Da-Dong LIU Jun-Bo tang shan-shan JIN Rui-Fa Jilin Agricultural University Changchun130118China College of Life Science Jilin Agricultural UniversityChangchun130118China College of Chemistry and Chemical Engineering Chifeng UniversityChifeng024000China

Here, a series of starburst triphenylamine(WD8) derivatives for dye-sensitized solar cells(DSSCs) applications have been designed. The frontier molecular orbitals(FMOs) property, absorption spectra, and charge transfer rate property of WD8 and its derivatives were simulated. We also evaluated the FMOs energies and absorption spectra of WD8 and its derivatives with the TiO2 cluster. The simulation results show that the phenothiazine-triphenylamine and 2-cyanoacetic acid groups in the ortho-position will increase the HOMO energy, decrease the LUMO energy, and narrow the HOMO-LUMO gap of WD8. The charge injection from WD8 and its derivatives to TiO2 should be more favorable. The phenothiazine-triphenylamine and 2-cyanoacetic acid groups in the ortho-position will decrease the electron and hole injection barriers of WD8. The phenothiazinetriphenylamine and 2-cyanoacetic acid groups in the ortho-position will improve the absorption spectra properties of WD8. The absorption spectra of WD8 and its derivatives with the TiO2 cluster would have a red shift. The phenothiazine-triphenylamine and 2-cyanoacetic acid groups in the ortho-position will increase the charge transfer property of WD8.

关键词： triphenylamine sensibilizer TiO2 cluster dye-sensitized solar cells

Data-driven modeling on anisotropic mechanical behavior of brain tissue with internal pressure

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Defence Technology（防务技术） 2024年第3期33卷 55-65页

作者： Zhiyuan tang Yu Wang Khalil I.Elkhodary Zefeng Yu shan tang Dan Peng State Key Laboratory of Structural Analysis Optimization and CAE Software for Industrial EquipmentDalian University of Technology116023DalianPR China The Department of Mechanical Engineering The American University in CairoNew Cairo11835Egypt Department of Neurology The Second Hospital of Dalian Medical UniversityDalian116023PR China

Brain tissue is one of the softest parts of the human body,composed of white matter and grey *** mechanical behavior of the brain tissue plays an essential role in regulating brain morphology and brain ***,traumatic brain injury(TBI)and various brain diseases are also greatly influenced by the brain's mechanical *** white matter or grey matter,brain tissue contains multiscale structures composed of neurons,glial cells,fibers,blood vessels,etc.,each with different mechanical *** such,brain tissue exhibits complex mechanical behavior,usually with strong nonlinearity,heterogeneity,and directional *** a constitutive law for multiscale brain tissue using traditional function-based approaches can be very ***,this paper proposes a data-driven approach to establish the desired mechanical model of brain *** focus on blood vessels with internal pressure embedded in a white or grey matter matrix material to demonstrate our *** matrix is described by an isotropic or anisotropic nonlinear elastic model.A representative unit cell(RUC)with blood vessels is built,which is used to generate the stress-strain data under different internal blood pressure and various proportional displacement loading *** generated stress-strain data is then used to train a mechanical law using artificial neural networks to predict the macroscopic mechanical response of brain tissue under different internal ***,the trained material model is implemented into finite element software to predict the mechanical behavior of a whole brain under intracranial pressure and distributed body *** with a direct numerical simulation that employs a reference material model,our proposed approach greatly reduces the computational cost and improves modeling *** predictions made by our trained model demonstrate sufficient ***,we find that the level of internal blood pressur

关键词： Data driven Constitutive law Anisotropy Brain tissue Internal pressure

Visualisation and Heat Transfer Performance of Mini-Channel Flat Heat Pipe with a Binary Mixture

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Journal of Thermal Science 2024年第5期33卷 1712-1725页

作者： FAN Gaoting tang Aikun CAI Tao shan Chunxian PAN Jun JIN Yi School of Energy and Power Engineering Jiangsu UniversityZhenjiang 212013China Jiangsu Jinhe Energy Technology Co.Ltd Zhenjiang 212400China

To unravel the intricacies of two-phase gas-liquid flow characteristics and heat transfer behavior,an array mini-channel gravity plate heat pipe(AMGPHP)is proposed in this work,which allows for observing the internal changes in the state of the working *** flow patterns such as pool flow,columnar flow,and slug flow,are experimentally explored and analyzed in *** is found that the optimal volume fill ratio is 20%by utilizing start-up time and thermal resistance as performance evaluation *** this fill ratio,a medium optimization strategy by blending ethanol within R141b is proposed and *** comparison to pure working fluids,the heat transfer performance of AMGFHP in the binary fluid has been significantly augmented due to temperature and concentration shifts resulting from disparate boiling *** the 10%volume fraction ethanol blending condition,the equivalent thermal conductivity of the heat pipe is dramatically elevated,with a value of 3110 W/(m·℃),along with the reduction of the minimum start-up power to 4 *** general,applying such a medium to heat pipes has considerable potential in practical applications.

关键词： flat heat pipe mini-channel visualisation two-phase flow binary mixtures thermal performance