Combination of multicomponent equilibria with CFD in modeling fast reactive processes

Research output: Contribution to conferenceConference AbstractScientificpeer-review

Abstract

The thermodynamic software ChemApp was ported to the CFD software Fluent via user defined func-tions to facilitate solving of equilibrium chemistry simultaneously with CFD modeling of species mixing. In this approach, Fluent is used to solve the species transport without chemical reactions and the chemical equilibrium in each control volume is solved using ChemApp. Two methods to use the output of the ChemApp solver, i.e. the equilibrium concentrations of the chemi-cal species, were considered: In the first method, each computational cell in the CFD mesh was assumed to be ideally mixed, and the species concentrations were forced to the thermodynamic equilibrium values. The second method assumes that the equilibrium state is reached only in the turbulent fine structures re-sponsible for micromixing. The eddy dissipation concept (EDC) was then used to calculate the species mass transfer between the fine structures and the surrounding fluid. A neutralization process, where so-dium hydroxide solution was neutralized in a stirred reactor by adding dissolved carbon dioxide in the mixture, was used as a test case for the modeling approach.
Original languageEnglish
Publication statusPublished - 2006
MoE publication typeNot Eligible
Event19th IUPAC International Conference on Chemical Thermodynamics, ICCT 2006 - Boulder, United States
Duration: 30 Jul 20064 Aug 2006

Conference

Conference19th IUPAC International Conference on Chemical Thermodynamics, ICCT 2006
CountryUnited States
CityBoulder
Period30/07/064/08/06

Fingerprint

modeling
thermodynamics
software
neutralization
chemical reaction
hydroxide
mass transfer
dissipation
eddy
carbon dioxide
fluid
method
chemical
test
reactor

Keywords

  • thermodynamic equilibrium
  • CFD
  • micromixing

Cite this

Ojaniemi, U., Penttilä, K., Koukkari, P., & Manninen, M. (2006). Combination of multicomponent equilibria with CFD in modeling fast reactive processes. Abstract from 19th IUPAC International Conference on Chemical Thermodynamics, ICCT 2006, Boulder, United States.
Ojaniemi, Ulla ; Penttilä, Karri ; Koukkari, Pertti ; Manninen, Mikko. / Combination of multicomponent equilibria with CFD in modeling fast reactive processes. Abstract from 19th IUPAC International Conference on Chemical Thermodynamics, ICCT 2006, Boulder, United States.
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abstract = "The thermodynamic software ChemApp was ported to the CFD software Fluent via user defined func-tions to facilitate solving of equilibrium chemistry simultaneously with CFD modeling of species mixing. In this approach, Fluent is used to solve the species transport without chemical reactions and the chemical equilibrium in each control volume is solved using ChemApp. Two methods to use the output of the ChemApp solver, i.e. the equilibrium concentrations of the chemi-cal species, were considered: In the first method, each computational cell in the CFD mesh was assumed to be ideally mixed, and the species concentrations were forced to the thermodynamic equilibrium values. The second method assumes that the equilibrium state is reached only in the turbulent fine structures re-sponsible for micromixing. The eddy dissipation concept (EDC) was then used to calculate the species mass transfer between the fine structures and the surrounding fluid. A neutralization process, where so-dium hydroxide solution was neutralized in a stirred reactor by adding dissolved carbon dioxide in the mixture, was used as a test case for the modeling approach.",
keywords = "thermodynamic equilibrium, CFD, micromixing",
author = "Ulla Ojaniemi and Karri Penttil{\"a} and Pertti Koukkari and Mikko Manninen",
year = "2006",
language = "English",
note = "19th IUPAC International Conference on Chemical Thermodynamics, ICCT 2006 ; Conference date: 30-07-2006 Through 04-08-2006",

}

Ojaniemi, U, Penttilä, K, Koukkari, P & Manninen, M 2006, 'Combination of multicomponent equilibria with CFD in modeling fast reactive processes', 19th IUPAC International Conference on Chemical Thermodynamics, ICCT 2006, Boulder, United States, 30/07/06 - 4/08/06.

Combination of multicomponent equilibria with CFD in modeling fast reactive processes. / Ojaniemi, Ulla; Penttilä, Karri; Koukkari, Pertti; Manninen, Mikko.

2006. Abstract from 19th IUPAC International Conference on Chemical Thermodynamics, ICCT 2006, Boulder, United States.

Research output: Contribution to conferenceConference AbstractScientificpeer-review

TY - CONF

T1 - Combination of multicomponent equilibria with CFD in modeling fast reactive processes

AU - Ojaniemi, Ulla

AU - Penttilä, Karri

AU - Koukkari, Pertti

AU - Manninen, Mikko

PY - 2006

Y1 - 2006

N2 - The thermodynamic software ChemApp was ported to the CFD software Fluent via user defined func-tions to facilitate solving of equilibrium chemistry simultaneously with CFD modeling of species mixing. In this approach, Fluent is used to solve the species transport without chemical reactions and the chemical equilibrium in each control volume is solved using ChemApp. Two methods to use the output of the ChemApp solver, i.e. the equilibrium concentrations of the chemi-cal species, were considered: In the first method, each computational cell in the CFD mesh was assumed to be ideally mixed, and the species concentrations were forced to the thermodynamic equilibrium values. The second method assumes that the equilibrium state is reached only in the turbulent fine structures re-sponsible for micromixing. The eddy dissipation concept (EDC) was then used to calculate the species mass transfer between the fine structures and the surrounding fluid. A neutralization process, where so-dium hydroxide solution was neutralized in a stirred reactor by adding dissolved carbon dioxide in the mixture, was used as a test case for the modeling approach.

AB - The thermodynamic software ChemApp was ported to the CFD software Fluent via user defined func-tions to facilitate solving of equilibrium chemistry simultaneously with CFD modeling of species mixing. In this approach, Fluent is used to solve the species transport without chemical reactions and the chemical equilibrium in each control volume is solved using ChemApp. Two methods to use the output of the ChemApp solver, i.e. the equilibrium concentrations of the chemi-cal species, were considered: In the first method, each computational cell in the CFD mesh was assumed to be ideally mixed, and the species concentrations were forced to the thermodynamic equilibrium values. The second method assumes that the equilibrium state is reached only in the turbulent fine structures re-sponsible for micromixing. The eddy dissipation concept (EDC) was then used to calculate the species mass transfer between the fine structures and the surrounding fluid. A neutralization process, where so-dium hydroxide solution was neutralized in a stirred reactor by adding dissolved carbon dioxide in the mixture, was used as a test case for the modeling approach.

KW - thermodynamic equilibrium

KW - CFD

KW - micromixing

M3 - Conference Abstract

ER -

Ojaniemi U, Penttilä K, Koukkari P, Manninen M. Combination of multicomponent equilibria with CFD in modeling fast reactive processes. 2006. Abstract from 19th IUPAC International Conference on Chemical Thermodynamics, ICCT 2006, Boulder, United States.