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  • 1
    Electronic Resource
    Electronic Resource
    A possible construction of a complex chemical reaction network (1977)
    Springer
    Theoretical chemistry accounts 45 (1977), S. 215-223 
    Details
    ISSN: 1432-2234
    Keywords: Reaction network, complex chemical ∼ ; Kinetic communication
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract A procedure is suggested for the construction of chemical reaction networks. We define the kinetic communication as a transfer of atoms or atomic groups between two species and determine all the kinetic communications occurring in the possible mechanism of a complex chemical process. The set of kinetic communications is the basis of the communication matrices resulting in the complete network of the overall reaction. Limiting the consideration for certain types of kinetic communications we obtain the reaction subnetworks and selecting arbitrarily species among those participating in the possible mechanism we introduced the concept of the partial subnetworks which correspond to subsets of the complete network. By the simple analysis of the subnetworks it is easy to obtain the sequence network indicating the pathways via which the selected species are formed in the course of the overall process, by the transfer of chosen atoms or atomic groups.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00552683
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    A possible construction of a complex chemical reaction network (1977)
    Springer
    Theoretical chemistry accounts 45 (1977), S. 225-233 
    Details
    ISSN: 1432-2234
    Keywords: Ethylbenzene oxidation ; Methane oxidation ; Carbon skeleton sequence network
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract The new procedure suggested in Part I for the construction of a complex chemical reaction network is applied to two different and complex reaction systems. In the case of the oxidation of ethylbenzene in the liquid phase the most important network is the carbon skeleton sequence network derived from a possible mechanism of the overall process. In experiments designed for this purpose this carbon skeleton sequence network has been verified and slightly modified. For the high temperature methane oxidation in the gas phase three sequence networks are constructed: the carbon, hydrogen and oxygen sequence networks. The carbon and oxygen sequence networks show characteristics corresponding to evidence obtained experimentally on this reaction although direct proof has not been given so far, in order to establish the formation sequence of the products.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00552684
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    Paper (German National Licenses)
    Fulltext
  • 3
    Electronic Resource
    Electronic Resource
    A possible construction of a complex chemical reaction network (1977)
    Springer
    Theoretical chemistry accounts 45 (1977), S. 215-223 
    Details
    ISSN: 1432-2234
    Keywords: Reaction network, complex chemical ∼ ; Kinetic communication
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract A procedure is suggested for the construction of chemical reaction networks. We define the kinetic communication as a transfer of atoms or atomic groups between two species and determine all the kinetic communications occurring in the possible mechanism of a complex chemical process. The set of kinetic communications is the basis of the communication matrices resulting in the complete network of the overall reaction. Limiting the consideration for certain types of kinetic communications we obtain the reaction subnetworks and selecting arbitrarily species among those participating in the possible mechanism we introduced the concept of the partial subnetworks which correspond to subsets of the complete network. By the simple analysis of the subnetworks it is easy to obtain the sequence network indicating the pathways via which the selected species are formed in the course of the overall process, by the transfer of chosen atoms or atomic groups.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF02401402
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    Paper (German National Licenses)
    Fulltext
  • 4
    Electronic Resource
    Electronic Resource
    A possible construction of chemical reaction networks (1977)
    Springer
    Theoretical chemistry accounts 46 (1977), S. 243-250 
    Details
    ISSN: 1432-2234
    Keywords: Chemical reaction network ; Ethylbenzene oxidation ; Classification of elementary processes
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract The chemical reaction networks and the sequence networks represent the pathways of a complex chemical process. In order to study the pathways separately the systematization of the elementary processes included in the possible mechanism is inevitable. This systematization was realized by a special procedure based on linear algebraic methods and enabled us to select the corresponding processes from the possible mechanism. The efficiency of the procedure has been illustrated by its application to the liquid phase oxidation of ethylbenzene and the elementary processes have been selected using a computer program.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00554510
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    Paper (German National Licenses)
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  • 5
    Electronic Resource
    Electronic Resource
    Hydrogenation of acetylene–ethylene mixtures on Pd catalysts: study of the surface mechanism by computational approaches. Metal dispersion and catalytic activity (2000)
    Springer
    Theoretical chemistry accounts 104 (2000), S. 302-311 
    Details
    ISSN: 1432-2234
    Keywords: Key words: Time-dependent Monte Carlo ; Acetylene-ethylene mixture hydrogenation
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract. The hydrogenation mechanism of acetylene–ethylene mixtures on Pd catalysts under different experimental conditions was studied by employing a time-dependent Monte Carlo approach set to use a fixed series of event probabilities. The dependence of the catalyst activity and selectivity on the sizes of the metal particles was simulated at microscopic level and the results, also refined by fitting procedures, suggested proper explanations for the apparent nonuniformity of the related experimental findings. The use of the steric hindrance parameter of the surface species and the available surface energy on the metallic catalyst sites was decisive for reproducing the experimental results.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/s002140000123
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    Paper (German National Licenses)
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  • 6
    Electronic Resource
    Electronic Resource
    A possible construction of a complex chemical reaction network (1977)
    Springer
    Theoretical chemistry accounts 45 (1977), S. 225-233 
    Details
    ISSN: 1432-2234
    Keywords: Ethylbenzene oxidation ; Methane oxidation ; Carbon skeleton sequence network
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract The new procedure suggested in Part I for the construction of a complex chemical reaction network is applied to two different and complex reaction systems. In the case of the oxidation of ethylbenzene in the liquid phase the most important network is the carbon skeleton sequence network derived from a possible mechanism of the overall process. In experiments designed for this purpose this carbon skeleton sequence network has been verified and slightly modified. For the high temperature methane oxidation in the gas phase three sequence networks are constructed: the carbon, hydrogen and oxygen sequence networks. The carbon and oxygen sequence networks show characteristics corresponding to evidence obtained experimentally on this reaction although direct proof has not been given so far, in order to establish the formation sequence of the products.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF02401403
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    Paper (German National Licenses)
    Fulltext
  • 7
    Electronic Resource
    Electronic Resource
    Book review (1990)
    Springer
    Reaction kinetics and catalysis letters 42 (1990), S. 157-165 
    Details
    ISSN: 1588-2837
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF02137633
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    Paper (German National Licenses)
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  • 8
    Electronic Resource
    Electronic Resource
    Monte-Carlo model for the hydrogenation of alkenes on metal catalyst (1998)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 19 (1998), S. 396-403 
    Details
    ISSN: 0192-8651
    Keywords: Monte-Carlo simulation ; catalytic processes ; stochastic kinetic model ; solid surfaces ; graphic representation ; catalysis by metal ; Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: A Monte-Carlo model for the simulation of alkene hydrogenation on metallic catalysts has been developed and implemented in Fortran language. We describe the model employed for ethylene hydrogenation on platinum and show the flow chart of the program. Computational characteristics such as number of necessary calculations to reach steady state, running times on different platforms, and effect of the size of the catalyst matrix, are presented. Good correlation between simulated and experimental data was observed. A subroutine allows for visual observation of the reaction. This approach is very useful for obtaining a personal impression of the important factors governing the reaction. By using this example the advantages of Monte-Carlo simulation to test the level of understanding of catalytic phenomena are discussed.   © 1998 John Wiley & Sons, Inc.   J Comput Chem 19: 396-403, 1998
    Additional Material: 7 Ill.
    Type of Medium: Electronic Resource
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    Paper (German National Licenses)
  • 9
    Electronic Resource
    Electronic Resource
    On the errors of Arrhenius parameters and estimated rate constant values (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Chemical Kinetics 19 (1987), S. 171-181 
    Details
    ISSN: 0538-8066
    Keywords: Chemistry ; Physical Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A detailed statistical study is presented, based on simulated experimental data, on the estimation of activation parameters using the Arrhenius equation: k = A exp(B/T). The close correlation of the two parameters is shown, which requires the computation of the covariance matrix for the representation of uncertainties. This matrix facilitates the correct estimation of the confidence interval for interpolated (or extrapolated) values of rate coefficients. It is proposed that the full correlation matrix should be published in any article dealing with the determination of Arrhenius parameters.The importance of correct weighting is emphasized. Nonlinear fitting to the Arrhenius equation can be carried out without weighting only in case the (absolute) error of rate coefficient is independent of the temperature. Simulated experiments show that noncorrect weighting shifts the average values of fitted parameters and increases the variance of the parameters as well.With respect to the modified Arrhenius equation: k = A · Tn exp(B/T), statistical analysis shows that the physically meaningful estimation of all three parameters is impossible. Nonlinear fitting of three parameters is suggested for interpolation (and extrapolation) of rate coefficients, whereas in case of activation parameter estimation, the fixing of “n” on the basis of theoretical considerations is advised followed by the estimation of the remaining two parameters.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/kin.550190302
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    Paper (German National Licenses)
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