| مستخلص: |
Graphical abstract Highlights • Molar flow rates and, hence, conversion and selectivity values are obtained with a higher accuracy. • It is a one-step procedure, so iterative steps are not required in this simple and automated routine. • It is applicable in all fields of research where (molar) balances or concentrations are used. • The procedure is executed in Excel®, which is accessible by every user – no need for special license. • Parameter estimation, using treated data, results in smaller confidence intervals and lower RSSQ. 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 ' clo sing the bal ances', 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. [ABSTRACT FROM AUTHOR] |