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Automated Identification of Ordered Phases for Simulation Studies of Block Copolymers

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Chinese Journal of Polymer Science 2024年第5期42卷 683-692,I0011页

作者： yu-Chen Zhang wei-ling Huang Yi-Xin Liu State Key Laboratory of Molecule Engineering of Polymers Department of Macromolecular ScienceFudan UniversityShanghai200433China

In unit cell simulations,identification of ordered phases in block copolymers(BCPs)is a tedious and time-consuming task,impeding the advancement of more streamlined and potentially automated research *** this study,we propose a scattering-based automated identification strategy(SAIS)for characterization and identification of ordered phases of BCPs based on their computed scattering *** approach leverages the scattering theory of perfect crystals to efficiently compute the scattering patterns of periodic morphologies in a unit *** the first stage of the SAIS,phases are identified by comparing reflection conditions at a sequence of Miller *** confirm or refine the identification results of the first stage,the second stage of the SAIS introduces a tailored residual between the test phase and each of the known candidate ***,our strategy incorporates a variance-like criterion to distinguish background species,enabling its extension to multi-species BCP *** has been demonstrated that our strategy achieves exceptional accuracy and robustness while requiring minimal computational ***,the approach allows for real-time expansion and improvement to the candidate phase library,facilitating the development of automated research workflows for designing specific ordered structures and discovering new ordered phases in BCPs.

关键词： Block copolymer Phase identification Scattering function

Anticancer effect of Jinlongshe granules on in situ-transplanted human MKN-45 gastric cancer in nude mice and xenografted sarcoma 180 in Kunming mice and its mechanism

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World Journal of Gastroenterology 2006年第18期12卷 2890-2894页

作者： Zhi-Hong yu Pin-Kang wei ling Xu Zhi-Feng Qin Jun Shi Department of Traditional Chinese Medicine Changzheng Hospital Second Military Medical University Shanghai 200003 China

AIM： To study the antitumor effect of Chinese compound Jinlongshe （JLS） granules on sarcoma 180 and MKN-45 human gastric cancer cell lines in vivo and its mechanism. METHODS： After establishment of S180 sarcoma （S180） and MKN-45 gastric cancer model of nude mice, the tumor-bearing mice were divided into 5 groups at random. Three experimental groups were respectively given the aqueous extract of JLS granules at doses of 120 g, 60 g and 20 g/（kg per 6/wk,i.g） for 3 wk in S180 and 6 wk in nude mice model. Positive control was given cyclophosphamide （Cy） at a dose of 50 mg/（kg per 3/wk, i.g） for 3 wk in S180 models and 5-Fluorouracil （5-FU） 20 mg/（kg per 3/wk, i.g） for 3 wk in nude mice model. Negative control was given normal saline （NS） at a dose of 0.18 g/（kg per 6/wk, i.g） respectively. After 3 wk in mice bearing S180 tumor and 6 wk in nude mice model, the experimental animals were sacrificed and the masses of tumor were weighed, and the rates of tumor inhibition of each treated group were calculated respectively. To determine the antitumor mechanisms, the morphological changes, cell cycle and apoptosis were observed in MKN-45 nude mice model. Annexin V-FITC/PI double staining FCM assay was used to further determine the live cells, apoptotic cells, necrotic cells and debris. RESULTS： The inhibitory rates of JLS granules at the doses of 20 g/kg, 60 g/kg and 120 g/kg were 50.31%, 55.94% and 68.13% （P 〈 0.01） in nude mice models and 40.90%, 50.32% and 58.46% （P 〈 0.01） in S180 model. The inhibitory rate of Cy was 85.22% in S180 models and the inhibitory rate of 5-FU was 53.43% in nude mice model （P 〈 0.01）. Nuclear chromatin and margination were observed under a transmission electron microscope （TEM）. The G0/G1 phase was arrested, typical apoptotic peak appeared, the apoptotic rate was 22.81%-38.54% in three JLS granule-treated groups. Annexin V-FITC/PI double staining FCM assay showed that the apoptotic cells were 4.36%, 3.08% and 7.08% in three dosages, most cell

关键词： Jinlongshe granules Sarcoma 180 Human MKN-45 gastric cancer lines Traditional Chinese medicine

Recent Advances in Mechanistic Understanding of Metal-Free Carbon Thermocatalysis and Electrocatalysis with Model Molecules

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Nano-Micro Letters 2024年第7期16卷 74-97页

作者： wei Guo Linhui yu ling Tang Yan Wan Yangming Lin CAS Key Laboratory of Design and Assembly of Functional Nanostructures Fujian Institute of Research on the Structure of MatterChinese Academy of SciencesFuzhou 350002People’s Republic of China Xiamen Key Laboratory of Rare Earth Photoelectric Functional Materials Xiamen Institute of Rare Earth MaterialsHaixi InstituteChinese Academy of SciencesXiamen 361021People’s Republic of China State Key Laboratory of Structural Chemistry Fujian Institute of Research on the Structure of MatterChinese Academy of SciencesFuzhou 350002People’s Republic of China Institute of Urban Environment Chinese Academy of SciencesXiamen 361021People’s Republic of China

Metal-free carbon,as the most representative heterogeneous metal-free catalysts,have received considerable interests in electro-and thermo-catalytic reac-tions due to their impressive performance and *** the past decade,well-designed carbon catalysts with tunable structures and heteroatom groups coupled with various characterization techniques have proposed numerous reaction ***,active sites,key intermediate species,precise structure-activity relationships and dynamic evolution processes of carbon catalysts are still rife with controversies due to the monotony and limitation of used experimental *** this Review,we sum-marize the extensive efforts on model catalysts since the 2000s,particularly in the past decade,to overcome the influences of material and structure limitations in metal-free carbon *** both nanomolecule model and bulk model,the real contribution of each alien species,defect and edge configuration to a series of fundamentally important reactions,such as thermocatalytic reactions,electrocatalytic reactions,were systematically *** with in situ techniques,isotope labeling and size control,the detailed reaction mechanisms,the precise 2D structure-activity relationships and the rate-determining steps were revealed at a molecular ***,the outlook of model carbon catalysis has also been proposed in this work.

关键词： Metal-free carbon catalysts Model catalyst Electrocatalysis Active site Reaction mechanisms

Density Functional Theory for the Investigation of Catalytic Activity of X@Cu_(12)(X = Cu, Ni, Co, or Fe) for N_2O Decomposition

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Chinese Journal of Structural Chemistry 2015年第6期34卷 822-836页

作者： yu wei-ling ZUO Hui-Wen LU Chun-Hai LI Yi ZHANG Yong-Fan CHEN Wen-Kai Department of Chemistry Fuzhou University College of Nuclear Technology and Automation Engineering Chengdu University of Technology Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry (FTCC) Xiamen University

We have investigated the reaction mechanism for N20 decomposition on Cu13 via density functional theory. It is found that N20 decomposition on the cluster is more prone to be along the Eley-Rideal （ER） pathway in comparison with the Langmuir-Hinshelwood （LH） channel. There exists structural relaxation for Cu13 cluster in the reaction, which may influence the catalytic activity of cluster for the subsequent N2O decomposition. The core atom in the Cu13 cluster is substituted with the Fe, Co, or Ni to enhance structural stability and prevent from the obvious configuration relaxation in the reaction. Note that these bimetallic clusters are of icosahedra as the Cu13. They have activities for N2O dissociation along ER pathway and the heteroatorn in the cluster can prevent configuration from relaxation. Finally, the Ni@Cu12 cluster can be as a superior catalyst in a complete catalytic cycle via comparison in this study.

关键词： bimetallic cluster reaction mechanism catalytic activity nitrous oxide decomposition structural relaxation

A Study of the Simulation Model in WCDMA Systems

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The Journal of China Universities of Posts and Telecommunications 2002年第1期9卷 79-80页

作者： LIU Xiao yu directed by WU wei ling

In this dissertation, we establish an end-to-end simulation model for the performance evaluation of WCDMA/ATM-based third-generation cellular systems where we take into account the quality of services in the integrated voice-data environment. This dissertation aims to provide a framework for performance analysis and evaluation of algorithms in mobile networks. In order to model such a complicated system, three challenges face us: modeling the wireless channel, modeling the traffic sources and modeling the broadband access network. In Chapter 1, the architecture of this system simulation model is concisely described. The author's contribution is to propose an abstract model of the air interface that has the same abstraction level as the broadband access network, which makes the integration of radio links and transport infrastructure feasible. The most important parts of this dissertation are in-depth researches on the three critical problems we mentioned above. Foreach topic, we derive an analytical model and implement it using Block Oriented Network Simulator (BONeS) of Cadence Corporation, *** Chapter 2, a digital channel model is established based on the simulation testbed which has developed successfully in the wireless communication laboratory in BUPT. This channel model is a key block in the abstract air-interface simulation module. The author's contributions are:

关键词： WCDMA system simulation network modeling mobile channel

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

Constructing S-scheme charge separation in cobalt phthalocyanine/oxygen-doped g-C_(3)N_(4) heterojunction with enhanced photothermal-assisted photocatalytic H_(2) evolution

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Rare Metals 2024年第1期43卷 198-211页

作者： wei-Long Shi Zheng Xu yu-Xing Shi ling-ling Li Jia-Lin Lu Xin-Hai Sun Xin Du Feng Guo Chang-yu Lu School of Material Science and Engineering Jiangsu University of Science and TechnologyZhenjiang 212003China School of Energy and Power Jiangsu University of Science and TechnologyZhenjiang 212003JiangsuChina College of Chemistry Zhengzhou UniversityZhengzhou 450001China School of Water Resource and Environment Hebei Province Key Laboratory of Sustained Utilization and Development of Water RecourseHebei Center for Ecological and Environmental Geology ResearchHebei Geo UniversityShijiazhuang 050031China

Hydrogen acquisition from solar energy is an effective way to address energy crisis,which makes the development of efficient photocatalysts become the main direction of scientific ***,cobalt phthalocyanine/oxygen-doped g-C_(3)N_(4)(CoPc/OCN) S-scheme heterojunction photocatalyst was designed by coupling multi-step calcination with solvothermal method for enhanced photothermal-assisted photocatalytic H_(2) *** multistep calcined g-C_(3)N_(4) is easier for O-doping formation,and the ethanol solvothermal strategy is utilized to enhance the dispersion of CoPc on OCN nano sheet surface and forms sufficient S-scheme heterojunction through *** addition,the active sites and excellent photothermal properties of CoPc itself further improve the integrated photocatalytic activity of CoPc/OCN S-scheme *** optimal photocatalytic hydrogen evolution rate of CoPc/OCN S-scheme heterojunction photocatalyst reached 9.56 mmol·g^(-1)·h^(-1),which is 2.69 and 1.23 times higher than that of CN and OCN,*** work provides a valuable design idea and scheme for enhancing the multi-factor co-assisted photocatalytic H_(2) evolution performance.

关键词： Photothermal Photocatalytic H_(2)evolution Cobalt phthalocyanine Oxygen-doped g-C_(3)N_(4) Sscheme heterojunction

A rhodamine derivative for Hg^(2+) -selective colorimetric and fluorescent sensing and its application to in vivo imaging

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Chinese Chemical Letters 2016年第6期27卷 813-816页

作者： Xue-Mei Li Rui-Rui Zhao yu-ling wei Dan Yang Zhang-Jian Zhou 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 has been developed for the detection of mercuric ions. The colorimetric and fluorescence responses, allowing naked-eye detections, are based on Hg^2＋-induced opening of the rhodamine spirocycle. Among all the testes ions, only Hg^2＋generated a significant fluorescence enhancement of up to 300-fold, with a bright yellow–green emission. This sensor was a low toxic compound, and was successfully applied in the in vivo imaging of Hg^2＋in Spill 2 cells and C. elegans. This approach provides a sensitive and accurate method for the estimation of Hg^2＋in environmental, tobacco and biological applications.

关键词： Chemsensor Mercury Rhodamine Colorimetric Fluorescence In vivo imaging

Nanoclusters Au19Pd and Au19Pt Catalyzing CO Oxidation: a Density Functional Study

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Chinese Journal of Structural Chemistry 2018年第12期37卷 1849-1859,1843页

作者： ZHANG Jing yu wei-ling ZHOU Sheng-Hua LI Yi ZHANG Yong-Fan CHEN Wen-Kai Department of Chemistry Fuzhou UniversityFuzhou 350116China State Key Laboratory of Photocatalysis on Energy and Environment Fuzhou 350116China Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry Xiamen UniversityXiamen 610005China

The gold atoms on the Au20 cluster had been substituted by the palladium and platinum atoms to obtain the doped clusters with more stable geometries as a function of the bind energy and interaction energy in the previous study. Therefore, we investigated the catalytic activities of the Au_(19)Pd and Au_(19)Pt clusters for CO oxidation along the Langmuir-Hinshelwood mechanism. It is found that the coadsorption of CO and O2 on the doped clusters is obviously stronger than on the Au20 cluster, especially on the doped atom, which makes potential energy of the transition state lower than the total energy of the reactants so that it can promote CO oxidation. The reaction on these doped clusters with the heteroatom on the vertex is more difficult. However, the Au_(19)Pd(S) is more prone to catalyzing the CO oxidation, in which the rate-limiting step has the lower energy barrier of 38.84 kJ/mol for this study. Therefore, the single atom can be modified to change the catalytic activity of the cluster for the CO oxidation. Meanwhile, the different sites on the clusters have different strengths of activity for the reaction.

关键词： bimetallic cluster catalytic activity CO oxidation density functional theory