Thermodynamic modelling of the methanation process with affinity constraints

Petteri Kangas, Francisco Vidal Vázquez, Jouni Savolainen, Risto Pajarre, Pertti Koukkari

Research output: Contribution to journalArticleScientificpeer-review

5 Citations (Scopus)

Abstract

A constrained thermodynamic model was developed in order to describe the product gas composition of a methanation process. The non-equilibrium affinities of CO2 and CO methanation reactions were applied as additional constraints to the chemical system while solving the local thermodynamic equilibrium. The affinities of these reactions were modelled as a linear temperature dependent function based on published and experimental data. The applicability of modelling methodology was validated against two independent literature datasets and against our own experiments. In all cases, the model predicted the product gas composition of main species CO, CO2, H2, H2O and CH4. In two cases, it was sufficient to add only a single constraint describing the affinity of CO2 methanation reaction and in one case, two constraints describing the affinities of CO and CO2 reactions were needed. Results suggest that the modelling methodology presented can be utilised to describe different kinds of methanation process conditions, but the affinity models need to be defined based on the experimental reaction kinetic data. This methodology and the developed 0D-reactor model is applicable, for example, as part of a larger process simulation where additional details of methanation process are needed.
Original languageEnglish
Pages (from-to)217-225
Number of pages9
JournalFuel
Volume197
DOIs
Publication statusPublished - 1 Jan 2017
MoE publication typeA1 Journal article-refereed

Fingerprint

Methanation
Thermodynamics
Carbon Monoxide
Gases
Chemical analysis
Reaction kinetics
Experiments

Keywords

  • methanation
  • local equilibrium
  • affinity
  • constrained free energy method
  • CFE

Cite this

Kangas, Petteri ; Vidal Vázquez, Francisco ; Savolainen, Jouni ; Pajarre, Risto ; Koukkari, Pertti. / Thermodynamic modelling of the methanation process with affinity constraints. In: Fuel. 2017 ; Vol. 197. pp. 217-225.
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abstract = "A constrained thermodynamic model was developed in order to describe the product gas composition of a methanation process. The non-equilibrium affinities of CO2 and CO methanation reactions were applied as additional constraints to the chemical system while solving the local thermodynamic equilibrium. The affinities of these reactions were modelled as a linear temperature dependent function based on published and experimental data. The applicability of modelling methodology was validated against two independent literature datasets and against our own experiments. In all cases, the model predicted the product gas composition of main species CO, CO2, H2, H2O and CH4. In two cases, it was sufficient to add only a single constraint describing the affinity of CO2 methanation reaction and in one case, two constraints describing the affinities of CO and CO2 reactions were needed. Results suggest that the modelling methodology presented can be utilised to describe different kinds of methanation process conditions, but the affinity models need to be defined based on the experimental reaction kinetic data. This methodology and the developed 0D-reactor model is applicable, for example, as part of a larger process simulation where additional details of methanation process are needed.",
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Thermodynamic modelling of the methanation process with affinity constraints. / Kangas, Petteri; Vidal Vázquez, Francisco; Savolainen, Jouni; Pajarre, Risto; Koukkari, Pertti.

In: Fuel, Vol. 197, 01.01.2017, p. 217-225.

Research output: Contribution to journalArticleScientificpeer-review

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AU - Koukkari, Pertti

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