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  • 1
    Electronic Resource
    Electronic Resource
    s.l. : American Chemical Society
    Inorganic chemistry 19 (1980), S. 1699-1701 
    ISSN: 1520-510X
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
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  • 2
    ISSN: 1520-510X
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
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  • 3
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 105 (1996), S. 5005-5019 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We have compared the "elastic'' H atom angular-scattering, Pel(θ′), of HI(ad) photolyzed at 248 nm for LiF and NaF substrates, both experimentally and theoretically. The observed Pel(θ′) for elastic scattering were similar for LiF and NaF, with a peak in the range 43°–48°. The Pel(θ′) for H from HI/NaF was broader than that for H from HI/LiF. Energy distributions, P(ET′), for H recoiling from HI/LiF and HI/NaF are also reported. A semiempirical potential-energy surface (pes) is given for HI adsorbed on NaF, based on an earlier one for LiF [J. Chem. Phys. 94, 978 (1991)]. Ab initio "density function theory'' (DFT) calculations were performed to verify the suitability of this pes; the DFT points were in satisfactory agreement with the semiempirical pes. For HI/LiF the DFT calculation gave a heat of adsorption of about 9 kcal/mol, the semiempirical model gave 5 kcal/mol, and experiment gave 7 kcal/mol. We have computed H atom scattering by the classical trajectory method for two different models one involving dense and the other perforated arrangements of the HI adsorbate molecules. Comparison with the experimental results showed that the second model gave a better description of both Pel(θ′) and P(ET′) for HI/LiF and HI/NaF. The calculations showed that the angular and energy distributions of the scattered H were sensitive to the size of the vacancies between adjacent adsorbate molecules. The study also indicates the importance of unit-cell size in relation to the size of the adsorbate molecule in determining adsorbate geometry and hence the energy and angular distributions of the scattered photofragments. © 1996 American Institute of Physics.
    Type of Medium: Electronic Resource
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  • 4
    Electronic Resource
    Electronic Resource
    s.l. : American Chemical Society
    Journal of the American Chemical Society 102 (1980), S. 7173-7180 
    ISSN: 1520-5126
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
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  • 5
    Electronic Resource
    Electronic Resource
    s.l. : American Chemical Society
    Inorganic chemistry 21 (1982), S. 35-46 
    ISSN: 1520-510X
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
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  • 6
    Electronic Resource
    Electronic Resource
    Springer
    Archives of environmental contamination and toxicology 37 (1999), S. 427-433 
    ISSN: 1432-0703
    Source: Springer Online Journal Archives 1860-2000
    Topics: Energy, Environment Protection, Nuclear Power Engineering , Medicine
    Notes: Abstract. A treatment process was developed when basic oxygen furnace slag (BOF slag) and hydrogen peroxide were used to oxidize 2,4-dinitrophenol from an aqueous solution. BOF slag, final waste slurry from steel making plants, contains about 12.5% by weight of ferrous oxide. In an acid solution, BOF slag can be dissociated to produce ferrous ions and react with hydrogen peroxide to produce hydroxyl radicals and oxidize 2,4-dinitrophenol. The results of the research demonstrated that the process had a significant capacity for oxidation of 2,4-dinitrophenol from the aqueous phase. Various factors critical to the oxidation of 2,4-dinitrophenol were studied, including hydrogen peroxide concentration, concentration of BOF slag, initial concentration of 2,4-dinitrophenol, and pH value of solution. Experimental results proved that 100 mg/L 2,4-dinitrophenol and its oxidation intermediate could be totally decomposed within 60 min by 10 g/L BOF slag, 0.18 g/L hydrogen peroxide and pH 2.8 ± 0.2. The optimum hydrogen peroxide concentration for degradation of 100 mg/L of 2,4-dinitrophenol is between 0.09 g/L and 0.18 g/L as 10 g/L BOF slag in the solution of pH 2.8 ± 0.2. A hydrogen peroxide concentration higher than 0.18 g/L is disadvantageous to the oxidation process. The oxidation efficiency increased with the increase of BOF slag concentration at 0.18 g/L hydrogen peroxide dose. The best pH value of the solution is in the vicinity of 2.8. An oxidation reaction mechanism was proposed for predicting the concentration changes of 2,4-dinitrophenol, ferrous ion, and hydrogen peroxide.
    Type of Medium: Electronic Resource
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  • 7
    Electronic Resource
    Electronic Resource
    Springer
    Archives of environmental contamination and toxicology 31 (1996), S. 557-562 
    ISSN: 1432-0703
    Source: Springer Online Journal Archives 1860-2000
    Topics: Energy, Environment Protection, Nuclear Power Engineering , Medicine
    Notes: Abstract A kinetic model of degradation of 2-chlorophenol waste water by the photolytic hydrogen peroxide oxidation method was proposed. A high-pressure mercury lamp located in the center of the photoreactor was used as the UV radiation source and hydrogen peroxide was added as a catalyst which proved to be effective for the degradation of 2-chlorophenol. To calculate the reaction rate constants, two different types of batch experiments were conducted, UV radiation alone and hydrogen peroxide with UV radiation. A fourth-order Runge-Kutta method with the Rosen-Brock optimization algorithm were used to calculate the reaction rate constants from the experimental data. It was shown that the theoretical prediction from the proposed kinetic model and the calculated reaction rate constants fit the experimental data well for different concentrations of hydrogen peroxide and a continuous treatment of 2-chlorophenol wastewater. By using this model and changing the operating conditions, different concentration of hydrogen peroxide and influent flow rate, one can predict and achieve the desired output concentration of 2-chlorophenol in the continuous photolytic hydrogen peroxide oxidation process.
    Type of Medium: Electronic Resource
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  • 8
    Electronic Resource
    Electronic Resource
    Springer
    Archives of environmental contamination and toxicology 31 (1996), S. 557-562 
    ISSN: 1432-0703
    Source: Springer Online Journal Archives 1860-2000
    Topics: Energy, Environment Protection, Nuclear Power Engineering , Medicine
    Notes: Abstract. A kinetic model of degradation of 2-chlorophenol waste water by the photolytic hydrogen peroxide oxidation method was proposed. A high-pressure mercury lamp located in the center of the photoreactor was used as the UV radiation source and hydrogen peroxide was added as a catalyst which proved to be effective for the degradation of 2-chlorophenol. To calculate the reaction rate constants, two different types of batch experiments were conducted, UV radiation alone and hydrogen peroxide with UV radiation. A fourth-order Runge-Kutta method with the Rosen-Brock optimization algorithm were used to calculate the reaction rate constants from the experimental data. It was shown that the theoretical prediction from the proposed kinetic model and the calculated reaction rate constants fit the experimental data well for different concentrations of hydrogen peroxide and a continuous treatment of 2-chlorophenol wastewater. By using this model and changing the operating conditions, different concentration of hydrogen peroxide and influent flow rate, one can predict and achieve the desired output concentration of 2-chlorophenol in the continuous photolytic hydrogen peroxide oxidation process.
    Type of Medium: Electronic Resource
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  • 9
    Electronic Resource
    Electronic Resource
    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 17 (1981), S. 853-870 
    ISSN: 0029-5981
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Notes: The stability of plane Poiseuille flow and circular Couette flow are examined with respect to linear azimuthally periodic disturbances by the finite element method. In the case of Couette motion, solutions are obtained for a narrow gap, a wide gap and a dilute polymer solution with an elongational viscosity in the narrow gap limit when both cylinders rotate at almost equal speed in the same direction. Results are in good agreement with previous calculations by other numerical methods.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
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  • 10
    Electronic Resource
    Electronic Resource
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 16 (1995), S. 226-234 
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: We describe the implementation of the mesh-based first-principles density functional code DMol on nCUBE 2 parallel computers. The numerical mesh nature of DMol makes it naturally suited for a massively parallel computational environment. Our parallelization strategy consists of a domain decomposition of mesh points. This evenly distributes mesh points to all available processors and leads to a substantial computational speedup with limited communication overhead and good node balancing. To achieve better performance and circumvent memory storage limitations, the torus wrap method is used to distribute both the Hamiltonian and overlap matrices, and a parallel matrix diagonalization routine is employed to calculate eigenvalues and eigenvectors. Benchmark calculations on a 128-node nCUBE 2 are presented. © 1995 by John Wiley & Sons, Inc.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
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