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  • 1
    Electronic Resource
    Electronic Resource
    A quantum mechanical and quasi-classical trajectory study of the Cl+H2 reaction and its isotopic variants: Dependence of the integral cross section on the collision energy and reagent rotation (2001)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 115 (2001), S. 2074-2081 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Quantum mechanical (QM) and quasi-classical trajectory (QCT) calculations have been performed for the Cl+H2, Cl+D2, Cl+HD→ HCl(DCl)+D(H) reactions in order to determine integral cross sections as a function of collision energy and for different reagent rotational quantum numbers using the recent ab initio BW2 potential energy surface (PES) by Bian and Werner [J. Chem. Phys. 112, 220 (2000)]. The results are compared with experimental data obtained by using the Doppler-selected time-of-flight technique. It has been found theoretically by both the QM and QCT methods that reagent rotation enhances reactivity in agreement with experiment. The QM results are found to be in quantitative agreement with the experimental excitation functions for the Cl+p-H2 and Cl+n-H2 reactions, whereas those obtained quasi-classically fail to reproduce the experimental data. These results are in strong contrast with those reported on the previous G3 PES, in which QM and QCT calculations predicted that reactivity decreases with reagent rotation. The intermolecular isotope effect, i.e., the ratio between the cross sections of the Cl+n-H2 and Cl+n-D2 reactions, Γinter(Cl+n-H2/Cl+n-D2), predicted by QM calculations on the BW2 surface is notably larger than that obtained experimentally. © 2001 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1385155
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  • 2
    Electronic Resource
    Electronic Resource
    On the determination of D00 (CaCl) from translational energy threshold measurements (1993)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 99 (1993), S. 2760-2764 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: By using the crossed-beam technique the translational energy threshold for the Ca(3PJ)+HCl→CaCl (A 2Π)+H chemiluminescent reaction was found to be E0=350±60 meV. By means of energy balance relations, a value of D00 (CaCl)=4.2±0.09 eV was obtained. The potentiality of the present method, based on translational energy measurements, to determine dissociation energies is addressed.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.465184
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  • 3
    Electronic Resource
    Electronic Resource
    Crossed-beam (full collision) versus van der Waals (half collision) studies. Application to the determination of the D00(Ca...HCl) (1994)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 100 (1994), S. 756-757 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The dissociation energy of the van der Waals molecule Ca...HCl in its ground state, D00(Ca...HCl), has been determined using energy balance arguments. By combining collisional information from the Ca(3P)+HCl→CaCl(A 2Π)+H reaction with spectroscopic information from the Ca...HCl+hν→CaCl(A 2Π)+H reaction we found D00(Ca...HCl)≤150 meV.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.466895
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  • 4
    Electronic Resource
    Electronic Resource
    Effect of the membrane activity on the performance of a catalytic membrane reactor (1997)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 43 (1997), S. 3095-3104 
    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 mathematical model for a catalytic membrane reactor for oxidative coupling of methane (OCM), in which the membrane acts as an oxygen distributor to a bed of catalyst, is presented. From experimental data obtained using several silica membranes impregnated with Li and/or Na, which were prepared by the sol-gel method using alumina supports, the catalytic activity of the membrane was included in the so-called real membrane reactor (RMR) model. Then, the RMR performance was compared with that of the ideal membrane reactor (IMR), whose membrane was supposed to have no activity for the OCM and with experimental data obtained in membrane reactors. Since the membrane activity was implemented in the RMR model, for the first time in the literature, maxima in the hydrocarbon selectivity-methane conversion curves were predicted in agreement with previous experimental trends. Besides, the IMR performance was compared with that of the fixed-bed reactor (FBR), giving the maximum improvement of a membrane reactor over the FBR. Key factors for the future improvement of the performance in this kind of membrane reactor are deduced from these simulations.
    Additional Material: 14 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/aic.690431120
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  • 5
    Electronic Resource
    Electronic Resource
    Oxidative dehydrogenation of butane using membrane reactors (1997)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 43 (1997), S. 777-784 
    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 oxidative dehydrogenation of butane was studied at temperatures between 450 and 550°C using a conventional fixed-bed reactor and inert membrane catalytic reactors with different feed arrangements. When inert membrane reactors were employed, a ceramic membrane was used to distribute oxygen to a fixed bed of V-Mg-O catalyst. The membrane reactor was found to be more efficient than a fixed-bed reactor under most of the conditions investigated. In addition, in the membrane reactor the formation of hot spots decreased considerably, leading to a more stable and safer operation.
    Additional Material: 9 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/aic.690430322
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  • 6
    Electronic Resource
    Electronic Resource
    Theoretical study of ester enolate-imine condensation route to β-lactams (1998)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 19 (1998), S. 1826-1833 
    Details
    ISSN: 0192-8651
    Keywords: quantum-chemical computations ; β-lactams ; ester enolate-imine condensation ; solvent effect ; stepwise process ; Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: The condensation reaction of the enolate of methyl acetate with formaldimine to afford a β-lactam was studied using the MP2-FC/6-31+G* level of theory taking into account the electrostatic effect of the solvent by means of a self-consistent reaction field continuum model. The reaction is a stepwise process with three main steps: the formation of the C3(SINGLE BOND)C4 bond, the closure of the β-lactam ring, and the elimination of the methoxide ion. The formation of the C3(SINGLE BOND)C4 bond is rate determining and according to our calculations is not a reversible step.   © 1998 John Wiley & Sons, Inc.   J Comput Chem 19: 1826-1833, 1998
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
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  • 7
    Electronic Resource
    Electronic Resource
    Theoretical study of the gas-phase addition of HF and HCl to ethylene: Analysis of the catalytic action of dimeric halides (1995)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 16 (1995), S. 659-666 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: Ab initio MP2/6-31G** calculations render the same mechanism for the gas-phase addition of HF and HCl to ethylene in contrast with previous HF/3-21G calculations. The leading interaction is in both cases the electrophilic attachment of the hydrogen atom in the hydrogen halide to a carbon atom in ethylene. The presence of a second molecule of hydrogen halide causes a catalytic effect by allowing an alternative mechanism for electron density rearrangement through ethylene polarization. © 1995 by John Wiley & Sons, Inc.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540160602
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