Title: Hierarchical Bayesian estimation for adsorption isotherm parameter determination

Journal Article · · Chemical Engineering Science
 [1]; ORCiD logo [2];  [2];  [2];  [3]; ORCiD logo [4]
  1. Nagoya Univ. (Japan); OSTI
  2. Georgia Institute of Technology, Atlanta, GA (United States)
  3. Nagoya Univ. (Japan)
  4. Nagoya Univ. (Japan); Georgia Institute of Technology, Atlanta, GA (United States)
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Estimation of isotherm model parameters from experimental data is necessary in adsorption process modeling. To facilitate isotherm modeling, databases that store experimental data exist. Nevertheless, data inconsistency among different researchers must be resolved to find a single set of isotherm parameters from multiple data sets. Herein, we propose a hierarchical Bayesian estimation method to quantify the discrepancy by a multiplicative factor while simultaneously obtaining the probability distributions of a single set of isotherm parameters. This approach also allows us to identify outliers, which are data sets that are not in agreement with other sets. The proposed approach is demonstrated for the case of CO2 adsorption in the metal-organic framework UiO-66.

Research Organization:
Georgia Institute of Technology, Atlanta, GA (United States)
Sponsoring Organization:
USDOE; USDOE Office of Fossil Energy (FE)
Grant/Contract Number:
FE0026433
OSTI ID:
1799844
Journal Information:
Chemical Engineering Science, Journal Name: Chemical Engineering Science Vol. 214; ISSN 0009-2509
Publisher:
ElsevierCopyright Statement
Country of Publication:
United States
Language:
English

References (33)

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  • Journal of the American Chemical Society, Vol. 130, Issue 42, p. 13850-13851 https://doi.org/10.1021/ja8057953
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Rational Tuning of Water Vapor and CO 2 Adsorption in Highly Stable Zr-Based MOFs journal October 2012
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An Introduction to MCMC for Machine Learning journal January 2003
Seven chemical separations to change the world journal April 2016
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Establishing upper bounds on CO 2 swing capacity in sub-ambient pressure swing adsorption via molecular simulation of metal–organic frameworks journal January 2017
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XXXI. On the influence of carbonic acid in the air upon the temperature of the ground journal April 1896
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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
adsorption isotherm
hierarchical Bayesian estimation
isotherm model parameters
probability distributions
statistical analysis