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Insight into Biophysicochemical Principles of Biopolymers through Simulation and Theory

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Chinese Journal of Polymer Science 2023年第9期41卷 1342-1354,I0005页

作者： Hai-Xiao Wan Duo Xu xue-wei Dong Kai Yang Li-Tang Yan State Key Laboratory of Chemical Engineering Department of Chemical EngineeringTsinghua UniversityBeijing100084China Center for Soft Condensed Matter Physics and Interdisciplinary Research&School of Physical Science and Technology Soochow UniversitySuzhou215006China

The development of biopolymers for biomedical applications has traditionally been based on new ***,there is growing recognition that the biological responses can be regulated by the physical as well as the chemical properties of *** the biophysicochemical principles regarding biopolymers is thereby of great importance in the generation of advanced ***,this review article seeks to provide a conceptual framework demonstrating how the approaches of tailored computer simulations and theoretical analysis are harnessed to explore the physicochemical principles of biopolymer cellular *** briefly introduce the theoretical and simulation methods used in this field,summarize the typical findings based on these approaches,and describe the correlations between theoretical results and ***,the future prospects for the theoretical aspect of biopolymers and their biophysicochemical interactions are *** knowledge might be critical from the perspective of advantageous and safe use of designer biomaterials.

关键词： Biopolymers Computer simulation Theoretical analysis Biophysicochemical interaction Biophysics

A Rhodamine-based fluorescent sensor for chromium ions and its application in bioimaging

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Chinese Chemical Letters 2017年第6期28卷 1258-1261页

作者： xue-Mei Li Rui-Rui Zhao Yan Yang xue wei Lv Yu-Ling wei Rui Tan Jun-Feng Zhang Ying Zhou Department of Safety Evaluation Technology Center of China Tobacco Yunnan Industrial Co.Ltd. College of Chemical Science and Technology Yunnan University College of Chemistry and Chemical Engineering Yunnan Normal University

A rhodamine-based sensor（1） has been developed for the detection of chromium ***-（3＋）-induced opening of the rhodamine spirocycle in sensor（1） led to the distinct colorimetric and fluorescence *** all the tested ions,only Cr-（3＋） generated a significant fluorescence enhancement of up to13-fold,which indicated the high selectivity of ***（1） was successfully applied in the in vivo fluorescence imaging of Cr-（3＋） in *** results provided solid evidences for the future estimation of Cr-（3＋） in environmental applications and tobacco samples.

关键词： Sensor Chromium Rhodamine Colorimetric Fluorescence In vivo imaging

Ultrafast photoexcitation dynamics behavior of hydrogen-bonded polyfluorenol

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Chinese Chemical Letters 2024年第1期35卷 486-491页

作者： Man Xu Chuanxin wei Yunlong Zhang Hao Li Jingyao Ma Jinyi Lin Shengjie Wang wei xue Qi wei Linghai Xie wei Huang State Key Laboratory of Organic Electronics and Information Displays&School of Chemistry and Life Sciences&Institute of Advanced Materials(IAM) Nanjing University of Posts&TelecommunicationsNanjing 210023China Key Laboratory of Flexible Electronics(KLOFE)&Institute of Advanced Materials(IAM) Nanjing Tech University(NanjingTech)Nanjing 211816China Frontiers Science Center for Flexible Electronics(FSCFE) Shaanxi Institute of Flexible Electronics(SIFE)&Shaanxi Institute of Biomedical Materials and Engineering(SIBME)Northwestern Polytechnical UniversityXi’an 710072China

Exciton behavior is crucial to the exploitation of light-emitting conjugated polymer(LCPs)for optoelectronic *** excitons are easily trapped by the intrinsically defect ***,we set a polyfluorenol(PPFOH)as an example to systematically investigate its photophysical behavior to check the role of defect structures in *** to time-resolved photoluminescence analysis,the feature emission peaks from individual chain of PPFOH in diluted DMF solution is effectively avoided the influence of fluorenone formation,but the residual green-band emission at 550nm is easily observed in the PL spectra of PPFOH dilute toluene solution obtained delay 1.5 ns,confirmed the formation of“guest”physical aggregation-induced defect ***,efficient and ultrafast energy transfer from individual chain to defect structure is observed in PPFOH ***,the efficient energy transfer happened for the film obtained from DMF solution(200 ps)than those of toluene ones(600 ps).Meanwhile,compared to relatively stable green-band emission in PPFOH film from toluene solution,red-shifted emission peak(11 nm)of PPFOH film from DMF solutions exposed to saturated DNT vapor also confirmed their different aggregation-induced green-band ***,this aggregation defect structures are influenced on the photophysical property of LCPs in solid states.

关键词： Photoexcitation dynamics Polyfluorenol Aggregation behavior Energy transfer Exciton migration

Effect of Zr-doping on Pd/CexZr1-xO2 catalysts for oxidative carbonylation of phenol

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Chinese Journal of Chemical Engineering 2020年第10期28卷 2592-2599页

作者： Lichao Zhou Gang Feng Xiaojing Liu ZhimiaoWang Fang Li wei xue Yanji Wang Hebei Provincial Key Laboratory of Green Chemical Technology and High Efficient Energy Saving School of Chemical Engineering and TechnologyHebei University of TechnologyTianjin 300130China Tianjin Key Laboratory of Chemical Process Safety Tianjin 300130China

Ce–Zr solid solution(CexZr1-xO2,CZO)was prepared by the citric acid sol–gel *** CZO was then used as a support for Pd/CZO catalysts for the oxidative carbonylation of phenol to diphenyl *** Pd/CZO catalyst showed enhanced activity and diphenyl carbonate selectivity compared with the Pd/CeO2 *** catalytic performance of Pd/CZO was influenced by the calcination temperature of the CZO support.X-ray diffraction,scanning electron microscopy,N2 adsorption–desorption measurements,X-ray photoelectron spectroscopy and H2 temperature-programmed reduction measurements were used to investigate the effects of Zr doping and calcination *** catalytic performance of Pd/CZO and Pd/CeO2 for the oxidative carbonylation of phenol was affected by several factors,including the specific surface area,Ce^3+and/or oxygen vacancy content,oxygen species type and Pd(II)content of the *** these properties were influenced by Zr doping and the calcination temperature of the CZO support.

关键词： Diphenyl carbonate Oxidative carbonylation Ce–Zr solid solution Zr doping Support

Horticulture in a molecular age

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Molecular Horticulture 2021年第1期1卷 193-194页

作者： Su-Sheng Gan Hong-wei xue Plant Biology Section School of Integrative Plant ScienceCornell UniversityIthacaNY 14853USA Joint Centre for Single Cell Biology School of Agriculture and BiologyShanghai Jiao Tong UniversityShanghai 200240China

It is our great honor and pride to announce and celebrate the launch of Molecular Horticulture(MHort).On behalf of the distinguished Advisory Board and Editorial Board of the journal,we would like to warmly welcome you to visit the MHort webpage and read the first batch(and more to come)of articles of high quality and *** is this new journal needed?The word horticulture derives from two Latin terms,hortus(meaning“yard”or“garden”)and cultura(meaning“cultivation”),and Horticulture has been conventionally a practice-or application-oriented discipline.

关键词： culture journal behalf

Undersea Buried Pipeline Reconstruction Based on the Level Set and Inverse Multiquadric Regularization Method

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Journal of Ocean University of China 2022年第1期21卷 101-112页

作者： SHANG Wenjing xue wei XU Yidong MAKAROV Sergey B LI Yingsong College of Information and Communication Engineering Harbin Engineering UniversityHarbin 150001China Key Laboratory of Advanced Marine Communication and Information Technology Ministry of Industry and Information TechnologyHarbin 150001China Yantai Research Institute and Graduate School of Harbin Engineering University Yantai 264006China Institute of Physics Nanotechnology and TelecommunicationsHigher School of Applied Physics and Space TechnologiesPeter the Great St.Petersburg Polytechnic UniversitySt.Petersburg 195251Russia

The electric inversion technique reconstructs the subsurface medium distribution from acquired *** the basis of electric inversion,objects buried under the earth or seabed,such as pipelines and unexploded ordnance,are detected and located in a contactless ***,the process of accurately reconstructing the shape of the target object is challenging because electric inversion is a nonlinear and ill-posed *** this work,we present an inverse multiquadric(IMQ)regularization method based on the level set function for reconstructing buried *** the case of locating underwater objects,the unknown inversion area is split into two parts,the background and the pipeline with known *** geometry of the pipeline is represented based on the level set function for achieving a noiseless inversion *** obtain a binary image,the IMQ is used as the regularization term,which‘pushes’the level set function away from *** also provide an appropriate method to select the bandwidth and regularization parameters for the IMQ regularization term,resulting in reconstructed images with sharp *** simulation results and analysis show that the proposed method performs better than classical inversion methods.

关键词： inverse problems level set function inverse multiquadric regularization method buried pipeline

A PRESSURE-BASED ALGORITHM FOR CAVITATING FLOW COMPUTATIONS

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Journal of Hydrodynamics 2011年第1期23卷 42-47页

作者： ZHANG Ling-xin ZHAO wei-guo SHAO xue-ming Department of Mechanics State Key Laboratory of Fluid Power Transmission and Control Zhejiang UniversityHangzhou 310027 China

A pressure-based algorithm for the prediction of cavitating flows is *** algorithm employs a set of equations including the Navier-Stokes equations and a cavitation model explaining the phase change between liquid and vapor.A pressure-based method is used to construct the algorithm and the coupling between pressure and velocity is *** pressure correction equation is derived from a new continuity equation which employs a source term related to phase change rate instead of the material derivative of density Dρ/*** pressure-based algorithm allows for the computation of steady or unsteady,2-D or 3-D cavitating *** 2-D cases,flows around a flat-nose cylinder and around a NACA0015 hydrofoil,are simulated respectively,and the periodic cavitation behaviors associated with the re-entrant jets are *** algorithm shows good capability of computating time-dependent cavitating flows.

关键词： cavitating flow pressure-based algorithm cavitation model numerical simulation

Preparation of Nano-titanium Dioxide in Propane/Air Diffusion Flame

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过程工程学报 2004年第Z1期4卷 509-514页

作者： ZHANG wei SUN xue XIE Hongyong School of Chemical Engineering Dalian University of Technology Dalian Liaoning 116012 China

Titanium dioxide (TiO2) nanoparticles were synthesized by the oxidation of titanium tetrachloride (TiCl4), in propane/air diffusion flame. The propane/air diffusion flame is generated using a multi-port diffusion type burner composed of 4 concentric tubes. Flow rates of TiCl4 and combustion gases such as air, industrial propane and carrier gas were chosen as key experimental variables for the control of the particle size and morphology. Effects of propane/air mole ratio and precursor flow rate on particle size, morphology, structure and carbon dots of titanium dioxide particles were studied.

关键词： flame CVD nanoparticles TiO2

Thermal-induced reversible ferroelastic phase transition in a new bromethyl-substituted molecular rotor

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Science China Chemistry 2015年第7期58卷 1137-1143页

作者： Bao-Ying Wang Chun-Ting He Bo Huang wei-Jian Xu wei xue Zi-Yi Du wei-Xiong Zhang Xiao-Ming Chen Key Laboratory of Bioinorganic and Synthetic Chemistry Ministry of Education School of Chemistry & Chemical Engineering Sun Yat-Sen University College of Chemistry & Chemical Engineering Gannan Normal University

A new bromethyl-substituted molecular rotor, [Cu（dabcoCH2Br）（H2O）Br3] （dabcoCH2Br＋=1-（2-bromethyl）-1,4-diazoniabi- cyclo[2.2.2]octane cation）, which belongs to a family of balomethyl-substituted molecular rotors, was synthesized and struc- turally characterized. The reversible phase transition at ca. 250 K was well established for this molecular rotor by thermal analyses, variable-temperature X-ray diffraction, and variable temperature dielectric measurements. The order-disorder trans- formation of the rotator part （dabco moiety） causes ferroelastic phase transition with an Aizu notation of mmmF2/m from high- temperature orthorhombic phase （Pbnm） to low-temperature monoclinic phase （P21/n）. More important, in reference to the density functional theory calculations and structural analyses, the key factors to tune the phase transition behaviors were dis- cussed in detail for this family of halomethyl-substituted molecular rotors.

关键词： ferroelastic phase transition molecular rotor confined space