Variant and invariant states for chemical reaction systems

Rodrigues, Diogo; Srinivasan, Sriniketh; Billeter, Julien; Bonvin, Dominique

doi:10.1016/j.compchemeng.2014.10.009

Cited by 60 publications

(61 citation statements)

References 40 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…When there are at least as many measured species as independent reactions, Rodrigues et al (2015) have shown how to compute the extents by means of a linear transformation. With rank(N)=R, this transformation requires rank(G N T )=R, from which it follows that M ≥ R. If the number of measured species, or more generally the number of measurements, is such that M < R, it is no longer possible to compute all R extents from M measurements without a kinetic model.…”

Section: Computation Of Extents Under Rank-deficient Conditionsmentioning

confidence: 99%

Extent computation under rank-deficient conditions

et al. 2017

View full text Add to dashboard Cite

The identification of kinetic models can be simplified via the computation of extents of reaction on the basis of invariants such as stoichiometric balances. With extents, one can identify the structure and the parameters of reaction rates individually, which significantly reduces the number of parameters that need to be estimated simultaneously. So far, extentbased modeling has only been applied to cases where all the extents can be computed from measured concentrations. This generally excludes its application to many biological processes since the number of reactions tends to be larger than the number of measured quantities. This paper shows that, in some cases, such restrictions can be lifted. In addition, in contrast to most extent-based modeling studies that have dealt with simulated data, this study demonstrates the applicability of extent-based model identification using laboratory experimental data.

show abstract

Section: Computation Of Extents Under Rank-deficient Conditionsmentioning

confidence: 99%

Extent computation under rank-deficient conditions

et al. 2017

View full text Add to dashboard Cite

show abstract

“…, R) depending on the rate r v,i , the manipulated variable q ex , a combination of the inlet flowrates u in , and ω the inverse of the residence time. To be applicable, the transformation T requires that at least R elements of the vector z be measured (Rodrigues et al (2015)). Note that transformations based on…”

Section: Transformation To Reaction-variant Statesmentioning

confidence: 99%

“…A finer separation of the various dynamic effects in both homogeneous and heterogeneous open reaction systems has been proposed by and , and reformulated recently as a linear transformation of the numbers of moles to so-called vessel extents by Rodrigues et al (2015).…”

Section: Introductionmentioning

confidence: 99%

Control of Reaction Systems via Rate Estimation and Feedback Linearization

Rodrigues

Billeter

Bonvin

2015

12th International Symposium on Process Systems Engineering and 25th European Symposium on Computer Aided Process Engineering

View full text Add to dashboard Cite

The kinetic identification of chemical reaction systems often represents a time-consuming and complex task. This contribution presents an approach that uses rate estimation and feedback linearization to implement effective control without the use of a kinetic model. The reaction rates are estimated by numerical differentiation of reaction variants that are computed from measurements. The approach is illustrated in simulation through the temperature control of a continuous stirred-tank reactor.

show abstract

“…The matrix P represents the null space of the corresponding structural matrix. Amrhein et al (2010) and Rodrigues et al (2015) have developed a linear transformation for open reaction systems that transforms the numbers of moles n into four contributions, namely, the R extents of reaction x r , the p extents of inlet x in , a dimensionless extent of initial conditions x ic , and the q = S − R − p − 1 invariants x iv that are identically zero. The linear transformation T reads:…”

Section: Conservation Equationsmentioning

confidence: 99%

Data Reconciliation in Reaction Systems using the Concept of Extents

Srinivasan¹,

Billeter²,

Narasimhan³

et al. 2015

12th International Symposium on Process Systems Engineering and 25th European Symposium on Computer Aided Process Engineering

View full text Add to dashboard Cite

Concentrations measured during the course of a chemical reaction are corrupted with noise, which reduces the quality of information. When these measurements are used for identifying kinetic models, the noise impairs the ability to identify accurate models. The noise in concentration measurements can be reduced using data reconciliation, exploiting for example the material balances as constraints. However, additional constraints can be obtained via the transformation of concentrations into extents and invariants. This paper uses the transformation to extents and invariants and formulates the data reconciliation problem accordingly. This formulation has the advantage that non-negativity and monotonicity constraints can be imposed on selected extents. A simulated example is used to demonstrate that reconciled measurements lead to the identification of more accurate kinetic models.

show abstract

Variant and invariant states for chemical reaction systems

Cited by 60 publications

References 40 publications

Extent computation under rank-deficient conditions

Extent computation under rank-deficient conditions

Control of Reaction Systems via Rate Estimation and Feedback Linearization

Data Reconciliation in Reaction Systems using the Concept of Extents

Contact Info

Product

Resources

About