Simulace chemických reakcí v kolonovém experimentu
Title Alternative:Simulation of chemical reactions in a column experiment
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Date
2013-12-20
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Technická Univerzita v Liberci
Abstract
Zpráva popisuje úpravy programu pro výpočet jednodimenzionálního modelu transportu látek v horninovém prostředí a chemických reakcí mezi nimi, který byl vytvořen Martinem Vitoušem. Ten vyšel z modelu vytvořeného Ing. Vladimírem Wasserbauerem, CSc. v podniku DIAMO, s. p., o. z. TÚU, Stráž pod Ralskem a z pokusů provedených Ing. Ladislavem Gombosem tamtéž. V úvodu práce jsou popsány úpravy a změny provedené v programu s cílem přiblížit se reálné podstatě kolonového experimentu. V dalších kapitolách popisujeme práci na procesu zahrnutí výpočtů termodynamické rovnováhy do modelu transportu pomocí sady geochemických programů Geochemist{\crq}s Workbench. Dále navrhujeme několik metod začlenění výpočtu termodynamické rovnováhy do samotného transportu a v závěru navzájem srovnáváme výsledky těchto metod z hlediska přesnosti a časové náročnosti.
This report describes modification of the program for calculation a one-dimensional model of solution transport in rock environment and chemical reactions between them. The Transport program was created by Martin Vitouš. It comes from the model developed by Ing. Vladimír Wasserbauer, CSc. in the company DIAMO, s. p., o. z. TÚU, Stráž pod Ralskem and from experiments conducted by Ing. Ladislav Gombos in the same company. In the beginning of this document, there are described modifications of the Transport program. It was created to approach the real principle of a column experiment. In next chapters, we described our work on the process of inclusion of chemical equilibrium calculations to the model of transport. The applied program was React from The Geochemist´s Workbench package. Further we suggest a few methods of chemical equilibrium calculation in the process of transport. Finally we are compare results of these methods with respect to computational time and accuracy between them.
This report describes modification of the program for calculation a one-dimensional model of solution transport in rock environment and chemical reactions between them. The Transport program was created by Martin Vitouš. It comes from the model developed by Ing. Vladimír Wasserbauer, CSc. in the company DIAMO, s. p., o. z. TÚU, Stráž pod Ralskem and from experiments conducted by Ing. Ladislav Gombos in the same company. In the beginning of this document, there are described modifications of the Transport program. It was created to approach the real principle of a column experiment. In next chapters, we described our work on the process of inclusion of chemical equilibrium calculations to the model of transport. The applied program was React from The Geochemist´s Workbench package. Further we suggest a few methods of chemical equilibrium calculation in the process of transport. Finally we are compare results of these methods with respect to computational time and accuracy between them.
Description
katedra: NTI; přílohy: CD; rozsah: 90 s., 10 s. příloh.
Subject(s)
transport, kolonový experiment, geochemist{\crq}s workbench, rovnováha, transport, equilibrium, geochemist{\crq}s workbench, column experiment