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Closing the balance by the CLOBAL procedure : towards more accurate concentration, conversion and selectivity values

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Abstract
In continuous flow reactor analyses, the experimentally obtained molar flow rates of unreacted reactants and formed products are called useful if the corresponding atom balances are closed, i. e., within 90-110%. This manuscript (1) shows that even for the validity condition of a balance between 95% and 105%, deviations for conversion and selectivity can be very pronounced and (2) offers, likewise, a very simple a posteriori calculation procedure to address these deviations. To validate the proposed procedure, called 'CLOBAL'-after 'closing the balances', an example from butane oxidative dehydrogenation (ODH) is taken and it is clearly shown that the CLOBAL method gives values for conversion and selectivity, closest to the 'real' values, compared to the conventional methods, i. e., without correction. As an example of batch reactor operation, the aldol condensation towards jasmine aldehyde is taken to show that the application of the presented CLOBAL procedure gives corrected concentrations values which result in more accurate kinetic parameter estimates with a lower residual sum of squares.
Keywords
Modelling, Experimental concentration, Conversion and selectivity, Atom balances, Accuracy, Linear procedure, Parameter estimation, OXIDATIVE DEHYDROGENATION, ALDOL CONDENSATION, N-BUTANE, CATALYTIC-ACTIVITY, BENZYL ALCOHOL, MIXED OXIDES, PROPANE, KINETICS, ETHANE, VANADIUM

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Citation

Please use this url to cite or link to this publication:

MLA
Heynderickx, Philippe. “Closing the Balance by the CLOBAL Procedure : Towards More Accurate Concentration, Conversion and Selectivity Values.” CHEMICAL ENGINEERING JOURNAL 361 (2019): 805–811. Print.
APA
Heynderickx, P. (2019). Closing the balance by the CLOBAL procedure : towards more accurate concentration, conversion and selectivity values. CHEMICAL ENGINEERING JOURNAL, 361, 805–811.
Chicago author-date
Heynderickx, Philippe. 2019. “Closing the Balance by the CLOBAL Procedure : Towards More Accurate Concentration, Conversion and Selectivity Values.” Chemical Engineering Journal 361: 805–811.
Chicago author-date (all authors)
Heynderickx, Philippe. 2019. “Closing the Balance by the CLOBAL Procedure : Towards More Accurate Concentration, Conversion and Selectivity Values.” Chemical Engineering Journal 361: 805–811.
Vancouver
1.
Heynderickx P. Closing the balance by the CLOBAL procedure : towards more accurate concentration, conversion and selectivity values. CHEMICAL ENGINEERING JOURNAL. 2019;361:805–11.
IEEE
[1]
P. Heynderickx, “Closing the balance by the CLOBAL procedure : towards more accurate concentration, conversion and selectivity values,” CHEMICAL ENGINEERING JOURNAL, vol. 361, pp. 805–811, 2019.
@article{8586832,
  abstract     = {In continuous flow reactor analyses, the experimentally obtained molar flow rates of unreacted reactants and formed products are called useful if the corresponding atom balances are closed, i. e., within 90-110%. This manuscript (1) shows that even for the validity condition of a balance between 95% and 105%, deviations for conversion and selectivity can be very pronounced and (2) offers, likewise, a very simple a posteriori calculation procedure to address these deviations. To validate the proposed procedure, called 'CLOBAL'-after 'closing the balances', an example from butane oxidative dehydrogenation (ODH) is taken and it is clearly shown that the CLOBAL method gives values for conversion and selectivity, closest to the 'real' values, compared to the conventional methods, i. e., without correction. 
As an example of batch reactor operation, the aldol condensation towards jasmine aldehyde is taken to show that the application of the presented CLOBAL procedure gives corrected concentrations values which result in more accurate kinetic parameter estimates with a lower residual sum of squares.},
  author       = {Heynderickx, Philippe},
  issn         = {1385-8947},
  journal      = {CHEMICAL ENGINEERING JOURNAL},
  keywords     = {Modelling,Experimental concentration,Conversion and selectivity,Atom balances,Accuracy,Linear procedure,Parameter estimation,OXIDATIVE DEHYDROGENATION,ALDOL CONDENSATION,N-BUTANE,CATALYTIC-ACTIVITY,BENZYL ALCOHOL,MIXED OXIDES,PROPANE,KINETICS,ETHANE,VANADIUM},
  language     = {eng},
  pages        = {805--811},
  title        = {Closing the balance by the CLOBAL procedure : towards more accurate concentration, conversion and selectivity values},
  url          = {http://dx.doi.org/10.1016/j.cej.2018.12.113},
  volume       = {361},
  year         = {2019},
}

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