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| Thesis Name：A Search for New Red and Green Phosphors Using A Computational EvolutionaryOptimization Process |
| Country：[CN] |
Usage：[chemical industry] |
| Remarks： |
Jae Moon Lee; Jeong Gon Yoo; Ji Sik Kim; Kee-Sun Sohn;
Department of Materials Science and Metallurgical Engineering, Sunchon NationalUniversity, Chonnam 540-742, Korea;
Chinese Society for Metals; Japan Institute of Metals; Korea Institute ofMetals and Materials;
Abstract:
An evolutionary optimization process involving a genetic algorithm andcombinatorial chemistry (combi-chem) was tailored exclusively for the development of LED phosphors.The genetic algorithm assisted combi-chem (GACC) is a well-known, very efficient heuristicoptimization method. Therefore the combination of a genetic algorithm and combi-chem would enhancethe searching efficiency when applied to phosphor screening. The ultimate goal of our study was todevelop oxide red and green phosphors, which are suitable for three-band white light emitting diodes(LED). In this regard, promising red and green phosphors for three-band white LED applications,such as Eu_(0.14)Mg_(0.18)Ca_(0.07)Ba_(0.12)B_(0.17)Si_(0.32)O_δ andTb_(0.01)Gd_(0.02)Ce_(0.04)B_(0.1)Si_(0.83)O_δ, were obtained.
Source:National Science and Technology Library
URL:http://www.nstl.gov.cn/index.html |
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| Thesis Name：Oxidation of thiophene over metal-loaded alumina and phase transfer catalyst |
| Country：[CN] |
Usage：[chemistry] |
| Remarks： |
Lanju Chen 1,2 Shaohui Guo 1 Dishun Zhao 2
(1 State Key Laboratory of Heavy Oil Processing, China University of Petroleum, Beijing 102249; 2Department of Chemistry, Hebei University of Science and Technology, Shijiazhuang, 050018, China)
Received Jan.18, 2006.
Abstract:
Thiophene(C4H4S) are typical thiophenenic sulfur compounds that existed in flow catalytic cracking (FCC) gasoline. Oxidation reactions of C4H4S were conducted with hydrogen peroxide (H2O2) and formic acid over a series of metal-loaded alumina. The effects of loaded metals, temperature, solvent and phase transfer catalyst on sulfur removal were investigated in detail. The results showed that the copper-loaded alumina was very active catalyst for oxidation of C4H4S in H2O2/ formic acid system. The oxidation of C4H4S was performed under mild reaction conditions and it was easy to achieve high oxidation conversions by increasing reaction temperature or reaction time. The sulfur removal rate of C4H4S was enhanced when phase transfer catalyst emulsifier OP or tetrabutylammonium bromide (TBAB) was added. Interestingly, in a H2O2 and formic acid system, with the addition of TBAB, a bromine substitution trend appeared in the oxidation of C4H4S, suggesting the influence of TBAB to the oxidation of C4H4S. |
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| Thesis Name：EXCITED ELECTRONIC STATES AND RELATIVE STABILITIES OF C80 ISOMERS |
| Country：[CN] |
Usage：[chemistry] |
| Remarks： |
Zdeuek Slanina; Filip Uhlik; Ludwik Adamowicz; Kaoru Kobayashi; Shigeru Nagase;
Department of Theoretical Studies Institute for Molecular Science Myodaiji,Okazald 444-8585, Japan; Department of Physical and Macromolecular Chemistry School of Science,Charles University Albertov 6, CZ-128 43 Prague 2, Czech Republic; Department of Chemistry,University of Arizona Tucson, AZ 85721-0041, USA; Department of Theoretical Studies Institute forMolecular Science Myodaiji, Okazald 444-8585, Japan; Department of Theoretical Studies Institute forMolecular Science Myodaiji, Okazald 444-8585, Japan;
Abstract:
Very high temperatures of fullerene synthesis allow for a significantpopulation of excited electronic states and thus for non-negligible elec-tronic partition functions.This feature can have some interesting con-sequences for computed fulleiene-related thermodynamicsor kinetics, The excited electronic states can be evaluated by means of the config-urationinteraction (CI) approach. An illustration is served with the C8o isomeric systems. Cso consists ofseven IPR isomers (the struc-tures are sometimes coded A-G). The SAM1 computations predict the Cisomer (D5ti symmetry) as the system ground state, being fol-lowed by the A species of a jDjsymmetry. At very low temperatures the ground-state structure, C, has to be prevailing. At, atempera-ture of 1178 K the A species reaches equimolarity with the C species, and also other speciesbecome gradually significant. These SAM1 re-sults without inclusion of the electronic partitionfunction are now complemented with the values corrected for the ZINDO electronic ex-citations.Moreover, the system is also treated using the recent DFT description by Piirche k Ahlrichs (J.Chem. Pliys. 114 (2001) 10362). Interestingly enough, the computed effects of the electronic excitedstates are still larger than in the previously tested C78 and Mg@C72 cases.
Source:National Science and Technology Library
URL:http://www.nstl.gov.cn/index.html |
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| Detail |
| Thesis Name：A Search for New Red and Green Phosphors Using a Computational EvolutionaryOptimization Process |
| Country：[CN] |
Usage：[chemical industry] |
| Remarks： |
J.M. Lee; J.G. Yoo; J.S. Kim;
Department of Materials Science and Metallurgical Engineering, Sunchon NationalUniversity, Chonnam 540-742, Korea;
Abstract:
An evolutionary optimization process involving a genetic algorithm andcombinatorial chemistry (combi-chem) was tailored exclusively for the development of LED phosphors.The genetic algorithm assisted combi-chem (GACC) is a well-known, very efficient heuristicoptimization method. Therefore the combination of a genetic algorithm and combi-chem would enhancethe searching efficiency when applied to phosphor screening. The ultimate goal of our study was todevelop oxide red and green phosphors, which are suitable for three-band white light emitting diodes(LED). In this regard, promising red and green phosphors for three-band white LED applications,such as Eu_(0.14)Mg_(0.18)Ca_(0.07)TBa_(0.12)B_(0.17)Si_(0.32)O_(delta) andTb_(0.01)Gd_(0.02)Ce_(0.04)B_(0.1)Si_(0.83)O_(delta), were obtained.
Source:National Science and Technology library
URL:http://www.nstl.gov.cn/index.html |
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| Detail |
| Thesis Name：Oxidation of thiophene over metal-loaded alumina and phase transfer catalyst |
| Country：[CN] |
Usage：[chemistry] |
| Remarks： |
Lanju Chen 1,2 Shaohui Guo 1 Dishun Zhao 2
(1 State Key Laboratory of Heavy Oil Processing, China University of Petroleum, Beijing 102249; 2Department of Chemistry, Hebei University of Science and Technology, Shijiazhuang, 050018, China)
Received Jan.18, 2006.
Abstract:
Thiophene(C4H4S) are typical thiophenenic sulfur compounds that existed in flow catalytic cracking (FCC) gasoline. Oxidation reactions of C4H4S were conducted with hydrogen peroxide (H2O2) and formic acid over a series of metal-loaded alumina. The effects of loaded metals, temperature, solvent and phase transfer catalyst on sulfur removal were investigated in detail. The results showed that the copper-loaded alumina was very active catalyst for oxidation of C4H4S in H2O2/ formic acid system. The oxidation of C4H4S was performed under mild reaction conditions and it was easy to achieve high oxidation conversions by increasing reaction temperature or reaction time. The sulfur removal rate of C4H4S was enhanced when phase transfer catalyst emulsifier OP or tetrabutylammonium bromide (TBAB) was added. Interestingly, in a H2O2 and formic acid system, with the addition of TBAB, a bromine substitution trend appeared in the oxidation of C4H4S, suggesting the influence of TBAB to the oxidation of C4H4S. |
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| Thesis Name：Synthesis and surface activitiy of 4'-fatty amido-3'-sodium carboxylate azobenzene-4-sodium sulfonates |
| Country：[CN] |
Usage：[chemistry] |
| Remarks： |
Zhao Yuping, Zheng Zhuoli, Tang Yu, Yang Jun, Zhang Yuanming
(Department of Chemistry, Jinan University, Guangzhou, 510632)
Supported by Natural Science Group Fund of Gonddong Province (039213)
Abstract:
4'-fatty amido-3'-sodium carboxylate azobenzene-4-sodium sulfonates were synthesized by coupling, and then acylation reactions. They are proved to be surfactant by determining their surface tensions at various concentrations in aqueous solution, and investigating their adsorption isotherms. Of them the best C16 compound shows relatively good surface activity with gcmc of 49.4mN/m at cmc of 0.024mol/L and gmin of 44.6mN/m. |
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| Thesis Name：Controlled synthesis of three dimensionally oriented charge transfer salts nanowires arrays |
| Country：[CN] |
Usage：[chemistry] |
| Remarks： |
Sun Weili 1, Li Yongxiu1, Liu Huibiao2, Li Yuliang2, Gan Haiyang2, Jiu Tonggang2, Li Yongjun2, He Xiaorong2, Wang Ning2, Jiang Lei2
(1Depatrment of Chemistry, Nanchang University, Nanchang 330049; 2CAS Key Laboratory of organic solid, Centre for Molecular Sciences, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100080, China)
Abstract:
The oriented charge transfer salt CuTCNQ 3D nanowires arrays were easily controlled to directly grow onto substrates from the molecular scale to the nanoscale by organic vapor-solid phase reaction without template and catalysts. |
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| Thesis Name：Mass spectrometry: A tool for proteomics. |
| Country：[CN] |
Usage：[chemistry] |
| Remarks： |
Proteome has been defined as the PROTEin complement expressed by a genOME ortissue. Proteomics is the field that involves the identification, characterization, andquantification of proteins in tissues or whole cells. In an ideal situation, proteincharacterization would likely include sequence analysis and cellular localization, plusidentification of post-translational modifications, splice variants, and binding partners. In recentyears, mass spectrometric methods have become an essential tool for proteomics research.; In thefirst project, proteins involved in yeast 66S ribosome assembly intermediates were identified from acomplex mixture using nano-flow HPLC (nHPLC) microelectrospray ionization (μESI) massspectrometry. 66S particles were affinity purified and digested with trypsin and the resultingpeptide mixture was analyzed by nHPLC/μESI/MS/MS. A total of 115 proteins were identified. Therole of some of these proteins was examined by determining their subcellular location and byassaying the effects of depleting these proteins on production of 60S subunits.; The second projectinvolved identification of cargoes of nuclear import factors (Karyopherins, or Kaps) and the Kapsthat import histories. The binding partners of 5 Kaps were affinity purified and digested withtrypsin. The resulting peptide mixture was analyzed by mass spectrometry. The Kaps that importhistories H2A, H2B, H3 and H4 were purified in the same manner as above, analyzed by massspectrometry and confirmed by biological techniques. The post-translational modifications of H3 andH4 in the cytosol were characterized by mass spectrometry and the effects of these modifications onthe nuclear localization of H3 and H4 were studied.; The phosphoproteome analysis ofArabidopsis thaliana was reported in the third project. In Arabidopsisthaliana , there is evidence that phosphorylation plays an important role in signaltransduction cascades. However, signal pathways are not known and not much work has been done at theprotein level to identify the substrates of these protein kinases. In this work, total proteinextract of Arabidopsis thaliana was digested with trypsin. The phosphopeptideswere enriched by immobilized metal affinity chromatography (IMAC) and analyzed by mass spectrometry.About 740 phosphopeptides were detected. Sequences for 78 peptides have been confirmed to date.
Author: Guo, Yurong.
Unit: University of Virginia.
ISBN: 0493839305 |
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| Thesis Name：Reaction microarrays and small-molecule printing. |
| Country：[CN] |
Usage：[chemistry] |
| Remarks： |
The development of reaction microarrays, a new technique for the parallelenantiomeric excess measurement of tens-of-thousands of samples, and extensions of this methodologyare presented in this thesis. Inspiration for this work came from a desire to blend thehigh-throughput experimentation of combinatorial catalysis with the high-throughput analysis of DNAmicroarrays. We sought to adapt the high-throughput analytical format of DNA microarray technologyto the measurement of the enantiomeric composition of solutions of small molecules that wereenvisioned to arise from catalytic, enantioselective reactions.; Amino acid derivatives were contactprinted via DNA microarrayers and covalently attached to derivatized glass microscope slides. Twopseudoenantiomeric fluorescent chiral probes, Cy3-(R)-proline and Cy5-(S)-proline, were observed toprovide enantiomeric discrimination of these immobilized amino acids under amide couplingconditions. Kinetic resolution in this amide coupling step provided a ratio of fluorophores at eachprinted spot that was proportional to the enantiomeric ratio of amino acid at that spot. Laserscanning of the glass slides yielded a fluorescence intensity ratio of fluorophores at each printedspot that was used to calculate the enantiomeric excess of the original sample solutions. Theapplicability of the reaction microarray method for high-throughput analysis was demonstrated byrapid identification of two >99% ee samples of proline out of 15,552 total samples.; A generalstrategy for the immobilization of organic small molecules to a glass surface was also developed.Substrates were printed onto sulfonyl azide-derivatized glass slides, which were then photolyzedusing a handheld 365 nm UV lamp. Arrayed substrates were found to be covalently attached to thesurface via a presumed reactive nitrene intermediate. Biologically relevant small molecules,including those not possessing reactive functional groups, were immobilized on a glass surface usingthis photolytic sulfonyl azide decomposition strategy. These arrays were used to detect the bindingof small molecules by proteins.
Author: Korbel, Gregory Alan.
Unit: Harvard University. |
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| Thesis Name：Oxidative desulfurization of simulated gasoline over metal loaded m olecular sieve |
| Country：[CN] |
Usage：[chemical industry] |
| Remarks： |
Abstract
A simulated gasoline consisting of model sulfur compounds of thiophene(C4H4S) and 3-methythiophene(3-MC4H4S) and n-heptane as solvent was employed for the oxidative desulfurization test in hydrogen peroxide (H2O2) and formic acid oxidative system over cerium- loaded molecular sieve. The effects of oxidative system, loaded metals, phase transfer catalyst, the addition of olefin and aromatics on sulfur removal were investigated in detail. The results showed that the sulfur removal rate of simulated gasoline in H2O2/ formic acid system was higher than the other oxidative system. The cerium-loaded molecular sieve was very active catalyst for oxidation of simulated gasoline in H2O2/ formic acid system, while the copper- and nickel-loaded molecular sieve was less active. The cobalt-loaded molecular sieve was the least active catalyst for the oxidation reaction. The sulfur removal rates of C4H4S and 3-MC4H4S were enhanced when phase transfer catalyst emulsifier OP or tetrabutylammonium bromide (TBAB) was added. However, the sulfur removal rate of simulated gasoline was reduced with the addition of olefin and aromatics. |
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