Modeling of Adsorption Equilibria through Gaussian Process Regression of Data in Dubinin’s Representation: Application to Water/Zeolite Li-LSX

Title:
Modeling of Adsorption Equilibria through Gaussian Process Regression of Data in Dubinin’s Representation: Application to Water/Zeolite Li-LSX
Abstract:
A thermodynamically consistent modeling of adsorption equilibrium data is essential in the modeling of adsorption heat pump cycles. Especially when experimental data are scarce, the approach taken by Dubinin and co-workers to map all adsorption data onto a single “characteristic curve” can be very useful. Different choices for obtaining this curve for modeling purposes are discussed and analyzed here using adsorption equilibrium data of water on zeolite Li-LSX as an example. It is shown that the fit function proposed by Dubinin and Astakhov results in a poor fit to the data. The use of arbitrary fit functions, however, leads to an overfitting of the data, as is exemplified through a cross-validation analysis. Gaussian process regression (GPR) is discussed as an alternative way to compute the “characteristic curve” and is shown to result in a good fit to the data while, by design, avoiding overfitting.
Year:
2019
Publication type:
Journal article
Journal:
Industrial and Engineering Chemistry Research (I&EC research)
ISSN:
1520-5045
Number:
37
Volume:
58
Pages:
17549-17554
Language:
English
Document status:
Published
PubListerURL:
https://publister.bib.th-wildau.de/publister/public/publication/2749
Desai, A., Schwamberger, V., Herzog, T., Jänchen, J., & Schmidt, F. (2019). Modeling of Adsorption Equilibria through Gaussian Process Regression of Data in Dubinin’s Representation: Application to Water/Zeolite Li-LSX Industrial and Engineering Chemistry Research (I&EC research). 58 (37), 17549-17554.
@article{2749,
    author           = {Desai, Aditya and Schwamberger, Valentin and Herzog, Thomas H. and Jänchen, Jochen and Schmidt, Ferdinand P.},
    title            = {Modeling of Adsorption Equilibria through Gaussian Process Regression of Data in Dubinin’s Representation: Application to Water/Zeolite Li-LSX},
    journal          = {Industrial and Engineering Chemistry Research (I&EC research)},
    year             = {2019},
    volume           = {58},
    number           = {37},
    pages            = {17549-17554},
    publisher        = {American Chemical Society (ACS)},
    doi              = {10.1021/acs.iecr.9b03005},
}


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