Incremental identification of fluid multi‐phase reaction systems

Michalik, Claas; Brendel, Marc; Marquardt, Wolfgang

doi:10.1002/aic.11738

Cited by 23 publications

(11 citation statements)

References 59 publications

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“…x m,g,b (0) ) 0, ∀b ) 1, ..., p m , (extents of mass transfer) ẋ in,g,c ) u in,g,cu out,g m g x in,g,c , x in,g,c (0) ) 0, ∀c ) 1, ..., p g , (extents of gass inlet) λ g ) -u out,g m g λ g , λ g (0) ) 1 (discounting n g0 ) (29) n g (t) ) -W m,g x m,g (t) + W in,g x in,g (t) + n g0 λ g (t) (30)…”

Section: Illustrative Simulated Reaction Systemmentioning

confidence: 99%

Extents of Reaction, Mass Transfer and Flow for Gas−Liquid Reaction Systems

Bhatt

Amrhein

Bonvin

2010

Ind. Eng. Chem. Res.

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For gas-liquid reaction systems with inlet and outlet streams, this paper proposes a linear transformation of the numbers of moles into five distinct parts, namely, the extents of reaction, the extents of mass transfer, the extents of inlet flow, the extents of outlet flow, and invariants. Furthermore, we discuss several implications of being able to compute the various extents directly from the measured numbers of moles without knowledge of kinetic and mass-transfer rate expressions. The computation of extents is illustrated via the simulation of different reactor configurations for the chlorination of butanoic acid.

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Section: Illustrative Simulated Reaction Systemmentioning

confidence: 99%

Extents of Reaction, Mass Transfer and Flow for Gas−Liquid Reaction Systems

Bhatt

Amrhein

Bonvin

2010

Ind. Eng. Chem. Res.

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“…In the multiphase reaction systems the effects of chemical reaction kinetics and mass transfer resistance are superimposed. This leads to complex estimation problems for which good initial guesses for the unknown parameters are needed to obtain useful results . To avoid these complications it is favourable to obtain separate measurements within the kinetically controlled and the mass transfer controlled regimes.…”

Section: Resultsmentioning

confidence: 99%

Direct valorisation of waste cocoa butter triglycerides via catalytic epoxidation, ring‐opening and polymerisation

Plaza

Strobel

Heer

et al. 2017

J of Chemical Tech & Biotech

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BACKGROUNDDevelopment of circular economy requires significant advances in the technologies for valorisation of waste, as waste becomes new feedstock. Food waste is a particularly important feedstock, containing large variation of complex chemical functionality. Although most food waste sources are complex mixtures, waste from food processing, no longer suitable for the human food chain, may also represent relatively clean materials. One such material requiring valorisation is cocoa butter.RESULTSEpoxidation of a triglyceride from a food waste source, processing waste cocoa butter, into the corresponding triglyceride epoxide was carried out using a modified Ishii‐Venturello catalyst in batch and continuous flow reactors. The batch reactor achieved higher yields due to the significant decomposition of hydrogen peroxide in the laminar flow tubular reactor. Integral and differential models describing the reaction and the phase transfer kinetics were developed for the epoxidation of cocoa butter and the model parameters were estimated. Ring‐opening of the epoxidised cocoa butter was undertaken to provide polyols of varying molecular weight (Mw = 2000–84 000 Da), hydroxyl value (27–60 mg KOH g−1) and acid value (1–173 mg KOH g−1), using either aqueous ortho‐phosphoric acid (H3PO4 ) or boron trifluoride diethyl etherate (BF3 ·OEt2)‐mediated oligomerisation in bulk, using hexane or tetrahydrofuran (THF) as solvents. The thermal and tensile properties of the polyurethanes obtained from the reaction of these polyols with 4,4′‐methylene diphenyl diisocyanate (MDI) are described.CONCLUSIONThe paper presents a complete valorisation scheme for a food manufacturing industry waste stream, starting from the initial chemical transformation, developing a process model for the design of a scaled‐up process, and leading to synthesis of the final product, in this case a polymer. This work describes aspects of optimisation of the conversion route, focusing on clean synthesis and also demonstrates the interdisciplinary nature of the development projects, requiring input from different areas of chemistry, process modelling and process design. © 2017 The Authors. Journal of Chemical Technology & Biotechnology published by John Wiley & Sons Ltd on behalf of Society of Chemical Industry.

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“…Kinetic identification is performed by comparing the rates or extents computed from measured concentrations to the values predicted by the model. This comparison can be done individually for each reaction (Bardow and Marquardt, 2004;Brendel et al, 2006;Michalik et al, 2009). This way, several rate expressions can be compared to experimental data, one at a time, until the correct expression has been found and the corresponding parameters identified.…”

Section: Data-driven Applicationsmentioning

confidence: 99%

Variant and invariant states for chemical reaction systems

Rodrigues

Srinivasan

Billeter

et al. 2015

Computers & Chemical Engineering

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a b s t r a c tModels of chemical reaction systems can be quite complex as they typically include information regarding the reactions, the inlet and outlet flows, the transfer of species between phases and the transfer of heat. This paper builds on the concept of reaction variants/invariants and proposes a linear transformation that allows viewing a complex nonlinear chemical reaction system via decoupled dynamic variables, each one associated with a particular phenomenon such as a single chemical reaction, a specific mass transfer or heat transfer. Three aspects are discussed, namely, (i) the decoupling of reactions and transport phenomena in open non-isothermal both homogeneous and heterogeneous reactors, (ii) the decoupling of spatially distributed reaction systems such as tubular reactors, and (iii) the potential use of the decoupling transformation for the analysis of complex reaction systems, in particular in the absence of a kinetic model.

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Incremental identification of fluid multi‐phase reaction systems

Cited by 23 publications

References 59 publications

Extents of Reaction, Mass Transfer and Flow for Gas−Liquid Reaction Systems

Extents of Reaction, Mass Transfer and Flow for Gas−Liquid Reaction Systems

Direct valorisation of waste cocoa butter triglycerides via catalytic epoxidation, ring‐opening and polymerisation

Variant and invariant states for chemical reaction systems

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