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  • 1
    Electronic Resource
    Electronic Resource
    An Investigation of Structural Stability and Internal Rotation in 3-Cyclopropenecarboxaldehyde and 3-Cyclopropenecarboxylic Acid Fluoride by ab initio Calculations (1998)
    Springer
    Journal of molecular modeling 4 (1998), S. 158-164 
    Details
    ISSN: 0948-5023
    Keywords: Ab initio ; Structural stability ; Rotational barrier ; 3-Cyclopropenecarboxaldehyde ; 3-Cyclo-propenecarboxylic acid fluoride
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract The structural stability and internal rotation in 3-cyclopropenecarboxaldehyde and 3-cyclo-propenecarboxylic acid fluoride were investigated by ab initio calculations with a 6-31G* atomic basis in the latter and a 6-311G* atomic basis set in the former case. For the sake of comparison also results obtained with a 3-21G basis are given in the paper. As expected, it turned out that this basis set is not large enough for three-membered rings. The calculations were carried out both at the Restricted Hartree-Fock (HF) and the second order Moller-Plesset (MP2) levels. The trans-form is predicted to be the lower energy conformer for both molecules. However, in case of the fluoride the two conformers have nearly the same energy. Full optimization was performed at the transition states and the asymmetric potential function for the CXO internal rotations was predicted for both molecules.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/s0089480040158
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  • 2
    Electronic Resource
    Electronic Resource
    Numerical simulation of a PSA system. Part I: Isothermal trace component system with linear equilibrium and finite mass transfer resistance (1985)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 31 (1985), S. 385-392 
    Details
    ISSN: 0001-1541
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: A numerical simulation of a pressure swing adsorption process is presented for a system in which a small concentration of an adsorbable component is separated from an inert carrier. Linear equilibrium and a linear rate expression are assumed. The model equations were solved by orthogonal collocation and by finite difference methods with consistent results. The theory is shown to provide a good representation of the experimental data of Mitchell and Shendalman (1973) for the system CO2-He-silica gel.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/aic.690310305
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  • 3
    Electronic Resource
    Electronic Resource
    Pressure swing adsorption. Part II: Experimental study of a nonlinear trace component isothermal system (1985)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 31 (1985), S. 2008-2016 
    Details
    ISSN: 0001-1541
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: The recently developed mathematical model for simulation of a PSA system (Raghavan et al., 1985) has been extended to a nonlinear Langmuir equilibrium system. The pressure swing adsorption separation of a small concentration of ethylene from helium has been studied experimentally on 4A and 5A molecular sieves. In the 4A system mass transfer is controlled by intracrystalline diffusion and is slow, whereas in the 5A system mass transfer is very much faster and is controlled by macropore diffusion. With rate and equilibrium parameters derived from experimental breakthrough curves, the theoretical model provides a good representation of the experimentally observed behavior of both PSA systems.
    Additional Material: 9 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/aic.690311210
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