Computer Simulation of the Ternary Problem – Technical Aspects and Possibilities

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dc.contributor.authorZedek Lukášcs
dc.contributor.authorŠembera Jancs
dc.date.accessioned2018-09-25T12:19:54Z
dc.date.available2018-09-25T12:19:54Z
dc.date.issued2018cs
dc.description.abstractInteraction between groundwater contaminants (e.g. radioactive elements), soil and humic matter plays a crucial role in transport prognoses. This type of interaction, denoted as the ternary problem, may speed up propagation of a contaminant in comparison with the case in the absence of humic compounds. It is very difficult (almost impossible) to find a simple description of the ternary problem in the form of chemical equations. This difficulty is caused by the complex nature of humic substances. Rather than with particular chemical equations, the ternary problem is commonly described by schematic expressions which consider groups of species. The usual approach for the problem formulation is grouping of species resulting in a system of differential and algebraic equations (DAE). This article introduces a different approach allowing a semi-automatic formulation of a system of ordinary differential equations (ODE) for the same problem. The proposed method enables to avoid an operator-splitting already during the model formulation process. The approach for the model formulation and its solution has been implemented using two different open-source software packages. The results have been compared with reference results of a traditional solution approach using DAE systems. The implementation in Python verified the possibility of automation of the formulation and solution. A sensitivity analysis has been performed to evaluate the behaviour of the system with respect to parameter variation.en
dc.format.extent6cs
dc.identifier.doihttps://doi.org/10.1016/j.ifacol.2018.03.099
dc.identifier.issn24058963cs
dc.identifier.urihttps://dspace.tul.cz/handle/15240/32030
dc.identifier.urihttps://doi.org/10.1016/j.ifacol.2018.03.099
dc.language.isoengcs
dc.publisherElsevier B.V.cs
dc.relation.ispartofseries0cs
dc.relation.urihttps://doi.org/10.1016/j.ifacol.2018.03.099cs
dc.rights.SHERPA/RoMEOIFAC papers online (ISSN: 1474-6670), This is a RoMEO green journal, author can archive publisher's version/PDF
dc.subjectChemical reaction simulationcs
dc.subjectSemi-analytical modelcs
dc.subjectSemi-automatic formulationcs
dc.titleComputer Simulation of the Ternary Problem – Technical Aspects and Possibilitiesen
dc.titleComputer Simulation of the Ternary Problem – Technical Aspects and Possibilitiescs
local.citation.epage589-594cs
local.citation.spage589-594cs
local.identifier.publikace5502
local.relation.issue2cs
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