Abstract
A systematic method for obtaining generalized equilibrium constraints for reaction mechanisms of arbitrary complexity is presented. Reaction matrices are converted into entity conservation matrices using row operations. The simultaneously introduced virtual components enable Gibbs energy calculations for complex reaction schemes including organic systems and enzyme-catalyzed biochemical transformations having multiple limiting reactions. Classical Gibbs energy minimization, which would otherwise readily model phase transformations and solvent interactions, is thereby made accessible to these emerging application fields.
| Original language | English |
|---|---|
| Pages (from-to) | 1238-1250 |
| Number of pages | 13 |
| Journal | Computers and Chemical Engineering |
| Volume | 35 |
| Issue number | 7 |
| DOIs | |
| Publication status | Published - 2011 |
| MoE publication type | A1 Journal article-refereed |
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Keywords
- Entity conservation matrix
- Gibbs energy minimization
- Rate-controlled constrained equilibrium
- Reaction constraint
- Virtual component
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A systematic method to create reaction constraints for stoichiometric matrices. / Blomberg, Peter (Corresponding Author); Koukkari, Pertti.
In: Computers and Chemical Engineering, Vol. 35, No. 7, 2011, p. 1238-1250.Research output: Contribution to journal › Article › Scientific › peer-review
TY - JOUR
T1 - A systematic method to create reaction constraints for stoichiometric matrices
AU - Blomberg, Peter
AU - Koukkari, Pertti
PY - 2011
Y1 - 2011
N2 - Modeling rate-controlled chemically reactive systems in biocatalysis, fuel combustion, material science, and chemical process engineering involves the quantification and exploitation of interactions between many chemical species. These dynamic chemical systems, having relatively few limiting reactions, can be conceived as a series of snapshots where reactions have fixed extents but otherwise idle. Since the reactions affect the stoichiometric matrix of the internal constraints, such constrained equilibrium states cannot be defined in terms of conventional atomic mass balances.A systematic method for obtaining generalized equilibrium constraints for reaction mechanisms of arbitrary complexity is presented. Reaction matrices are converted into entity conservation matrices using row operations. The simultaneously introduced virtual components enable Gibbs energy calculations for complex reaction schemes including organic systems and enzyme-catalyzed biochemical transformations having multiple limiting reactions. Classical Gibbs energy minimization, which would otherwise readily model phase transformations and solvent interactions, is thereby made accessible to these emerging application fields.
AB - Modeling rate-controlled chemically reactive systems in biocatalysis, fuel combustion, material science, and chemical process engineering involves the quantification and exploitation of interactions between many chemical species. These dynamic chemical systems, having relatively few limiting reactions, can be conceived as a series of snapshots where reactions have fixed extents but otherwise idle. Since the reactions affect the stoichiometric matrix of the internal constraints, such constrained equilibrium states cannot be defined in terms of conventional atomic mass balances.A systematic method for obtaining generalized equilibrium constraints for reaction mechanisms of arbitrary complexity is presented. Reaction matrices are converted into entity conservation matrices using row operations. The simultaneously introduced virtual components enable Gibbs energy calculations for complex reaction schemes including organic systems and enzyme-catalyzed biochemical transformations having multiple limiting reactions. Classical Gibbs energy minimization, which would otherwise readily model phase transformations and solvent interactions, is thereby made accessible to these emerging application fields.
KW - Entity conservation matrix
KW - Gibbs energy minimization
KW - Rate-controlled constrained equilibrium
KW - Reaction constraint
KW - Virtual component
U2 - 10.1016/j.compchemeng.2010.07.024
DO - 10.1016/j.compchemeng.2010.07.024
M3 - Article
VL - 35
SP - 1238
EP - 1250
JO - Computers and Chemical Engineering
JF - Computers and Chemical Engineering
SN - 0098-1354
IS - 7
ER -