Tutorial: the modelling of chemical processes

Title: Tutorial: the modelling of chemical processes
Creator: McCann, Nichola; Maeder, Marcel
Relation: Analytica Chimica Acta Vol. 647, Issue 1, p. 31-39
Publisher Link: http://dx.doi.org/10.1016/j.aca.2009.05.013
Publisher: Elsevier
Resource Type: journal article
Date: 2009
Description: The modelling of chemical processes entails the computation of the concentration profiles of all reaction species as a function of the reaction time. The basis for the calculations is the system of differential equations (ODE's) that is defined by the reaction mechanism. Most textbooks on chemical kinetics concentrate on those few reaction mechanisms that lead to ODE's with explicit solutions. In this tutorial, we demonstrate that numerical integration is a viable alternative, that it can be applied to any mechanism, and that it is easy to do so. Matlab example programs illustrate the concepts and they allow the reader to explore the effects of changing conditions such as initial concentrations or rate constants etc. Example reaction mechanisms include a zero-th order enzymatic reaction and reactions at non-constant temperature and pH.
Subject: modeling; chemical processes; reaction mechanism; numerical integration; ODE solver
Identifier: http://hdl.handle.net/1959.13/916918
Identifier: uon:8146
Identifier: ISSN:0003-2670
Language: eng

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