Liquid-phase synthesis of butyl <i>tert</i>-butyl ether catalysed by ion-exchange resins: kinetic modelling through in-depth model discrimination

Badia, Jordi H.; Fité, Carles; Bringué, Roger; Ramírez, Eliana; Iborra, Montserrat

doi:10.1039/d0re00318b

Cited by 3 publications

(1 citation statement)

References 31 publications

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“…The AIC is another model selection tool that considers the trade‐off between the number of estimated parameters and SSR Reg values. [ 14,43,47–50 ]

AIC goodbreak= number of independent events ∙ \ln ((), \frac{{SSR}_{Reg_All}}{number of independent events}) goodbreak+ 2 number of estimated parameters

where

{italicSSR}_{Reg}_All

is the sum of squared residuals from regression for BF, BL, LA, BMF, and HMF. Table 6 shows the AIC values for different models,

{italicSSR}_{Reg}_All

, and the number of estimated parameters.…”

Section: Modellingmentioning

confidence: 99%

Kinetic modelling: Regression and validation stages, a compulsory tandem for kinetic model assessment

Leveneur

2023

Can J Chem Eng

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The development of robust and reliable kinetic models is vital to build safe, eco‐friendly, and cost‐competitive chemical processes. Establishing kinetic models for complex chemical systems such as biomass valorization is cumbersome because the kinetic modeller must test different models and fit several experimental observables (or concentrations). Usually, in chemical reaction engineering, kinetic model assessment is based solely on the regression stage outputs. The implementation of a validation stage can aid in choosing the most reliable kinetic models, essentially in the case of complex chemical systems. We studied the solvolysis of 5‐hydroxymethylfurfural (5‐HMF) to butyl levulinate (BL) as a model reaction constituting several consecutive and parallel reaction steps. From an existing kinetic model, we created 60 synthetic runs in batch conditions. In the first part, we tested four different models with 5 degrees of noise, and we carried out the modelling on the 60 synthetic runs. In the second part, two types of holdout methods were evaluated. In the last part, cross‐validation, namely the k‐fold method, was used. We found that the 10‐fold method allowed more efficient selection results even when the noise level was high. Besides, k‐fold allows for not scarifying experimental runs and selecting the most reliable model.

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“…The AIC is another model selection tool that considers the trade‐off between the number of estimated parameters and SSR Reg values. [ 14,43,47–50 ]

AIC goodbreak= number of independent events ∙ \ln ((), \frac{{SSR}_{Reg_All}}{number of independent events}) goodbreak+ 2 number of estimated parameters

where

{italicSSR}_{Reg}_All

is the sum of squared residuals from regression for BF, BL, LA, BMF, and HMF. Table 6 shows the AIC values for different models,

{italicSSR}_{Reg}_All

, and the number of estimated parameters.…”

Section: Modellingmentioning

confidence: 99%

Kinetic modelling: Regression and validation stages, a compulsory tandem for kinetic model assessment

Leveneur

2023

Can J Chem Eng

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An elementary-step kinetic model for ethyl acetate synthesis by direct addition of acetic acid to ethylene on a silicotungstic acid catalyst

Wettere

Thybaut

Werd

et al. 2023

Chemical Engineering Journal

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Kinetics of the simultaneous syntheses of ethyl tert-butyl ether (ETBE) and butyl tert-butyl ether (BTBE) over AmberlystTM 35

Badia

Fité

Bringué

et al. 2022

Chemical Engineering Science

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Liquid-phase synthesis of butyl tert-butyl ether catalysed by ion-exchange resins: kinetic modelling through in-depth model discrimination

Abstract: The kinetics of the butyl tert-butyl ether (BTBE) synthesis reaction over AmberlystTM 35 as the catalyst has been studied at 303–356 K in the liquid phase in two different reactor...

Cited by 3 publications

References 31 publications

Kinetic modelling: Regression and validation stages, a compulsory tandem for kinetic model assessment

Kinetic modelling: Regression and validation stages, a compulsory tandem for kinetic model assessment

An elementary-step kinetic model for ethyl acetate synthesis by direct addition of acetic acid to ethylene on a silicotungstic acid catalyst

Kinetics of the simultaneous syntheses of ethyl tert-butyl ether (ETBE) and butyl tert-butyl ether (BTBE) over AmberlystTM 35

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