Time-dependent reactor simulation by stationary state thermochemistry

Pertti Koukkari, Jaana Niemelä

Research output: Contribution to journalArticleScientificpeer-review

11 Citations (Scopus)

Abstract

A physico-chemical algorithm to calculate the thermochemical properties of a stationary chemical reactor is presented. The reactor is considered either as a set of closed systems or as elements of a continuous system. The reactor conditions then are simulated by the timely invariant steady state properties of the volume elements.

The extent of the global chemical reaction is followed by the overall reaction rate. Other properties for the reactor volume elements are calculated by a thermodynamic subroutine, which minimizes the Gibbs energy of the kinetically constrained multi-component system and takes into account the heat exchange between the reaction system and its surroundings. The stationary state within each volume element requires constant heat flow at the fixed reactor position and constant values of the thermodynamic quantities such as Entropy and Gibbs free energy for the element itself. The proposed algorithm pursues to satisfy both the overall reaction rate and the thermodynamic requirements of the stationary state, resulting with a sequence of calculated, intermediate reactor ‘states’. The method has been used to compute temperature, velocity and composition profiles in a tubular high-temperature flame reactor, which is used in titanium dioxide production.

Original languageEnglish
Pages (from-to)245 - 253
Number of pages9
JournalComputers and Chemical Engineering
Volume21
Issue number3
DOIs
Publication statusPublished - 1997
MoE publication typeA1 Journal article-refereed

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Thermochemistry
Thermodynamics
Gibbs free energy
Reaction rates
Chemical reactors
Subroutines
Titanium dioxide
Chemical reactions
Entropy
Heat transfer
Temperature
Chemical analysis

Cite this

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title = "Time-dependent reactor simulation by stationary state thermochemistry",
abstract = "A physico-chemical algorithm to calculate the thermochemical properties of a stationary chemical reactor is presented. The reactor is considered either as a set of closed systems or as elements of a continuous system. The reactor conditions then are simulated by the timely invariant steady state properties of the volume elements.The extent of the global chemical reaction is followed by the overall reaction rate. Other properties for the reactor volume elements are calculated by a thermodynamic subroutine, which minimizes the Gibbs energy of the kinetically constrained multi-component system and takes into account the heat exchange between the reaction system and its surroundings. The stationary state within each volume element requires constant heat flow at the fixed reactor position and constant values of the thermodynamic quantities such as Entropy and Gibbs free energy for the element itself. The proposed algorithm pursues to satisfy both the overall reaction rate and the thermodynamic requirements of the stationary state, resulting with a sequence of calculated, intermediate reactor ‘states’. The method has been used to compute temperature, velocity and composition profiles in a tubular high-temperature flame reactor, which is used in titanium dioxide production.",
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Time-dependent reactor simulation by stationary state thermochemistry. / Koukkari, Pertti; Niemelä, Jaana.

In: Computers and Chemical Engineering, Vol. 21, No. 3, 1997, p. 245 - 253.

Research output: Contribution to journalArticleScientificpeer-review

TY - JOUR

T1 - Time-dependent reactor simulation by stationary state thermochemistry

AU - Koukkari, Pertti

AU - Niemelä, Jaana

PY - 1997

Y1 - 1997

N2 - A physico-chemical algorithm to calculate the thermochemical properties of a stationary chemical reactor is presented. The reactor is considered either as a set of closed systems or as elements of a continuous system. The reactor conditions then are simulated by the timely invariant steady state properties of the volume elements.The extent of the global chemical reaction is followed by the overall reaction rate. Other properties for the reactor volume elements are calculated by a thermodynamic subroutine, which minimizes the Gibbs energy of the kinetically constrained multi-component system and takes into account the heat exchange between the reaction system and its surroundings. The stationary state within each volume element requires constant heat flow at the fixed reactor position and constant values of the thermodynamic quantities such as Entropy and Gibbs free energy for the element itself. The proposed algorithm pursues to satisfy both the overall reaction rate and the thermodynamic requirements of the stationary state, resulting with a sequence of calculated, intermediate reactor ‘states’. The method has been used to compute temperature, velocity and composition profiles in a tubular high-temperature flame reactor, which is used in titanium dioxide production.

AB - A physico-chemical algorithm to calculate the thermochemical properties of a stationary chemical reactor is presented. The reactor is considered either as a set of closed systems or as elements of a continuous system. The reactor conditions then are simulated by the timely invariant steady state properties of the volume elements.The extent of the global chemical reaction is followed by the overall reaction rate. Other properties for the reactor volume elements are calculated by a thermodynamic subroutine, which minimizes the Gibbs energy of the kinetically constrained multi-component system and takes into account the heat exchange between the reaction system and its surroundings. The stationary state within each volume element requires constant heat flow at the fixed reactor position and constant values of the thermodynamic quantities such as Entropy and Gibbs free energy for the element itself. The proposed algorithm pursues to satisfy both the overall reaction rate and the thermodynamic requirements of the stationary state, resulting with a sequence of calculated, intermediate reactor ‘states’. The method has been used to compute temperature, velocity and composition profiles in a tubular high-temperature flame reactor, which is used in titanium dioxide production.

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