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Preparation of microencapsulatedα-olefin drag reducing polymer used in oil pipeline transportation

Petroleum Science 2011年第1期8卷 99-107页

作者： Li Bing Xing Wenguo Dong Guilin Chen Xiangjun Zhou Ningning Qin Zhanbo Zhang Changqiao School of Chemistry and Chemical Engineering Shandong UniversityShandong 250061China Linyi Institute of Product Quality Supervision and Inspection Shandong 276004China Shandong Institute of Metrology Shandong 250014China Shandong Quality Certification Centre Shandong 250014China

Microcapsules containing oil drag-reducing polymer particles were prepared by melting-scattering and condensing of polyethylene wax,in-situ polymerization of urea and formaldehyde,and interfacial polymerization of styrene *** related processes were studied by a molecular dynamics simulation method,and molecular design of microcapsule isolation agent was carried out on the basis of the *** technologies for preparing microencapsulated oil drag-reducing polymer particles were compared and the circulation drag reducing efficiency of the microencapsulated polymer particles was evaluated based on the characterization results and their dissolution *** design of a microcapsule isolation agent suggests that a-olefin polymer particles can be stably dispersed in water by using long-chain alkyl sodium salt surfactant which can prevent the agglomeration ofα-olefin polymer *** results of simulation of the adsorption process shows that the amount of alkyl sodium salt surfactant can directly affect the stability of microencapsulatedα-olefin polymer particles, and there must be a minimum critical amount of *** characterization of the morphology by Scanning Electron Microscopy（SEM） and comparison of the static pressure stability,especially the conditions of reaction and technological control of microcapsules with different shell materials,microencapsulation of a-olefin polymer particles with poly-（urea-formaldehyde） as shell material was selected as the optimum scheme,because it can react under mild conditions and its technological process can be controlled in a large *** relationship of drag reducing rate and dissolving time of microcapsules showed that the formation of microcapsules did not affect the maximum drag reducing rate,and the drag reducing rate of each sample can reach about 35%along with the dissolving time,*** did not affect the drag reducing property ofα-olefin polymer.

关键词： α-olefin polymer molecular design coating material microcapsule preparation stability and solubility drag reducing property

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3D-QSAR Studies on the Imidazopyrimidine Derivatives

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Chinese Journal of Structural Chemistry 2020年第11期39卷 1985-1989页

作者： TONG Jian-Bo CAO Xu Shaanxi Key Laboratory of Chemical Additives for Industry Shaanxi University of Science and TechnologyXi'an 710021China

Comparative molecular field analysis(CoMFA) and comparative molecular similarity indices analysis(CoMSIA) for imidazopyrimidine derivatives were performed to get the molecular active conformation selection, molecular alignment, as well as the establishment of corresponding 3 D-QSAR model. The model established by this method has good ability to predict such compounds. For CoMFA model, the cross-validated q2 and non-cross-validated r2 values are 0.665 and 0.872, respectively. The best q2 value for CoMSIA model is 0.632 and r2 value is 0.923. Using this information and the three-dimensional equipotential map for molecular design can theoretically obtain some new antibacterial drugs with higher activity. There are two newly designed molecules with activity values of 7.921 and 7.872, which are higher than that of the template molecule No. 12 with an activity value of 7.850, and the QSAR research results can provide a theoretical reference for the synthesis of new drugs.

关键词： 3D-QSAR comparative molecular force field analysis molecular design

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Optical and Electrical Properties of Triphenylamine Derivatives for Dye-sensitized Solar Cells and designing of Novel Molecule

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Chemical Research in Chinese Universities 2013年第3期29卷 584-588页

作者： CHEN Jun WANG Ming Key Laboratory of Analytical Chemistry for Living Biosystem State Key Laboratory of Polymer Physics and Chemistry Institute of Chemistry Chinese Academy of Sciences Beo'ing 100190 P R. China

With density functional theory（DFT） method, the optimization of molecular configurations and the calcu- lation of frontier molecular orbitals were achieved for triphenylamine（TPA）-based dye-sensitized solar cell materials at the B3LYP/6-31G（d, p） level. Time-dependent density functional theory（TD-DFT） was applied to calculating the probability of the transition from the ground state to the excited state. And UV-Vis absorption spectra were derived with Franck-Condon approximation. The conjugation length, substitution groups and spatial effects show a slight influence on the dihedral angle of the TPA group. The increase of conjugation length may cause a smaller energy gap as well as a higher highest occupied molecular orbital（HOMO） and a lower lowest unoccupied molecular orbital （LUMO）. The introduction of methoxyl group and TPA group could lower the energy gap while the HOMO and LUMO were elevated in energy.

关键词： molecular design Time-dependent density functional theory Dye-sensitized solar cell Electronic structure calculation

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Synthesis of Some New Long-chain Salen Catalysts

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Chemical Research in Chinese Universities 2001年第Z1期17卷 180-181页

作者： WU JinCai Departnent of Chemistry Lanzhou University Lanzhou 730000Albert S.C.CHAN Department of Applied Biology and Chemical technology Hong Kong Polytechnic University

In the research of enantioselective epoxidation of unfunctionalized alkenes using Salen compounds, Katasuki1 and Jacobsen2 pointed out that 3 and 3′ groups of Salen were very important to increase the e.e of the catalytic product. Recently, in order to explore useful information concerning molecular design of metal catalysts for enantioselective epoxidation of trans-disubstituted alkenes, which remains an unresolved problem in the field of metal-catalyzed asymmetric epoxidation of unfunctionalized alkenes,some new Salen compounds containing long-chain in 3 and 3′ were designed and synthesized. We think these 3 and 3′ long-chain groups not only do as bulky group, but also act as second introduced chiral source. The following is the route:

关键词： enantioselective epoxidation asymmetric epoxidation molecular design metal catalysts

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Precision Synthesis of a Long-Chain Silane Coupling Agent Using Micro Flow Reactors and Its Application in Dentistry

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Journal of Encapsulation and Adsorption Sciences 2016年第1期6卷 35-46页

作者： Kiyomi Fuchigami Hidefumi Fujimura Mitsuji Teramae Toshiyuki Nakatsuka Research and Development Department Shofu Inc. Kyoto Japan

In dentistry, a wide range of materials is available for restorative treatment;a typical product of such restorative materials mainly consists of radically polymerizable monomer(s) and inorganic filler(s) (for added physical strength), as well as a surface modifier (e.g. silane coupling agent) for improved affinity between monomer and filler. It is favorable to use an optimal surface modifier depending on the respective restorative materials. However, commercially available surface modifiers, which are synthesized by the ton, are not always suited for what is required for properties of the many different dental restorative materials. As a potential solution to such a problem, we focused on the latest technology, “micro flow reactors” that enabled an on-demand low-volume synthesis of many types of surface modifiers. Using micro reaction fields of such flow reactors, we synthesized a novel long-chain silane coupling agent. Compared to the control system synthesized using a conventional reaction flask, the novel system enabled significant reduction in reaction time without inducing any major side reactions. A dental composite resin that was treated with the novel coupling agent exhibited higher toughness, suggesting that such a silane coupling agent was an effective surface modifier.

关键词： Micro Flow Reactor Precision Synthesis Composite Resins molecular design Urethanization Hydrosilylation

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Establishment of the model for composition prediction of light petroleum fractions and its application

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Progress in Natural Science:Materials International 1999年第5期 40-47页

作者：倪力军张立国倪进方袁渭康 China Department of Chemistry East China University of Science & Technology Faculty of Science Shanghai 200237

The problem of composition prediction of petroleum fractions was studied. molecular connectivity index 1 X was used to describe the molecular structure of hydrocarbons Relationships between some state parameters of SRK (Soave-Redlich-Kwong) equation and 1 X were established. On the basis of these relationships, a theoretical model for predicting the composition of petroleum fractions according to their properties was proposed. Correctional Powell method was used to solve the model. Computational results of five examples indicate that the compositions of mam components agree well with the measured data, which prove the feasibility and reliability of the model.

关键词： molecular design prediction multicomponent system chemometrics petroleum fractions prediction of composition.

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Recent developments in protein modeling and design

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Progress in Natural Science:Materials International 1995年第1期 3-7页

作者：来鲁华徐筱杰唐有祺 Beijing 100871 China Department of Chemistry Peking University State Key Laboratory for Structural Chemistry of Unstable and Stable Species

1 Protein modeling and molecular design The chemical reacitivity and biological activity of proteins are mainly determined by their three-dimensional structures. So a study on them is essential to protein *** X-ray crystallography is one of the most efficient methods for determining the protein structures, but it encounters difficulty in crystal growth. The recently developed multi-dimensional NMR can be directly used for determining protein structures in solu-tion, but it needs relatively large quantity of high-purity samples and requires the

关键词： protein modeling molecular design protein backbone structure phelctic tree rational drug design.

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Engineering varied serine protease inhibitors by converting P1 site of BF9,a weakly active Kunitz-type animal toxin

Engineering varied serine protease inhibitors by converting ...

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第十四届生物毒素毒理学术大会暨第一届生物毒素——从生存...

作者： Ding L Hao J Luo X Chen Z Department of Biochemistry and molecular Biology Institute of Basic Medical SciencesCollege of Basic MedicineHubei University of Medicine Department of Clinical Laboratory Dongfeng HospitalHubei University of Medicine Department of Clinical Laboratory Shiyan Occupational Disease Hospital

Although there were a lot of weakly active animal toxins in the venoms,their values and applications are still mysterious,such as BF9,which is a Kunitz-type toxin isolated from the venom of the elapid snake Bungarus ***,we used BF9 to be a molecular scaffold,and engineered eight BF9-derived peptides by changing P1 site Asn17 of BF9,such as BF9-N17 Y and BF9-N17 T designed from the polar subfamily,BF9-N17 L and BF9-N17 G designed from the Non-polar subfamily,BF9-N17 D designed from acidic subfamily,and BF9-N17 H,BF9-N17 K and BF9-N17 R designed from basic *** enzyme inhibitor experiment assays,we found a potent and selective chymotrypsin inhibitor BF9-N17 Y,a potent and selective coagulation factor XIa inhibitor BF9-N17 H,and two highly potent coagulation factor XIa inhibitors BF9-N17 K and *** and PT assays further showed that BF9-N17 H,BF9-N17 K and BF9-N17 R were three novel anticoagulants with selectively intrinsic coagulation pathway inhibitory *** that natural weakly active animal toxins are also a huge peptide resource,our present work might open a new window about pharmacological applications of weakly active animal toxins,which might be good templates for potent and selective molecular probe and lead drug designs.

关键词： Animal toxin Kunitz-type molecular design Peptide drug Protease inhibitor

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Theoretical screening of high-efficiency sensitizers with D-π-A framework for DSSCs by altering promising donor group

Theoretical screening of high-efficiency sensitizers with D-...

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第七届新型太阳能电池材料科学与技术学术研讨会

作者： Yuanchao Li Xin Li Yanling Xu MIIT Key Laboratory of Critical Materials Technology for New Energy Conversion and Storage School of Chemistry and Chemical EngineeringState Key Lab of Urban Water Resource and EnvironmentHarbin Institute of Technology

Various types of organic dyes were synthesized to enhance efficiency over past *** structure-property relationships is a significant issue to develop novel dye for high efficiency dye-sensitized solar cells(DSSCs).In this work,three novel dyes(JY40-1–JY42-1) with ullazine as donor were designed based on the dye sensitizers JY40,JY41 and JY42,and their geometrical structures,absorption spectra as well as optical properties were theoretically investigated by density functional theory(DFT) and time-dependent DFT(TD-DFT).Compared with original dyes,JY40-1–JY42-1 will exhibit better JSC due to higher light harvesting efficiency(LHE),regeneration driving force(ΔG),stronger and broader absorption spectra,superior ICT properties,and lower the driving force of regeneration(ΔG) as well as reorganization energy(λ).According to the analysis of interfacial interaction between the dye and electrolyte,JY40-1–JY42-1 have lower electron recombination rate,which further increase ***,ullazine group as electron donor can effectively enhance efficiency of DSSCs according to the above *** addition,JY42 exhibits a better balance in various important properties among three original dyes,which is in good agreement with the experimental *** work provide a guidance for molecular engineering and screen high-efficiency sensitizers for DSSCs.

关键词： Organic dye molecular design Optoelectronic properties Dye-sensitized solar cells Density functional theory

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Towards the Rational design of Pt（Ⅱ） Anticancer Drugs and Zn（Ⅱ） Fluorescent Sensors

Towards the Rational Design of Pt（Ⅱ） Anticancer Drugs and...

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中国化学会第27届学术年会

作者：郭子建 State Key Lab of Coordination Chemistry Nanjing University

＜正＞In this lecture, I will summarize some of our recent studies on the platinum-based anticancer complexes and biological zinc sensors. There is a huge scope in the targeted delivery to the tumor cells and selectiv... 详细信息

关键词： molecular design Platinum Anticancer Drug Zinc Sensor.

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