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Volume 23, Issue 5
Numerical Implementation of the Multicomponent Potential Theory of Adsorption in Python Using the NIST Refprop Database

Raphaël Gervais Lavoie, Mathieu Ouellet, Jean Hamelin & Pierre Bénard

DOI: 10.4208/cicp.OA-2017-0012

Commun. Comput. Phys., 23 (2018), pp. 1602-1625.

Published online: 2018-04

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  • Abstract

In this paper, we present a detailed numerical implementation of the multicomponent potential theory of adsorption which is among the most accurate gas mixtures adsorption models. The implementation uses the NIST Refprop database to describe fluid properties and applies to pure gases and mixtures in both subcritical and supercritical regimes. The limitations of the model and the issues encountered with its implementation are discussed. The adsorption isotherms of CH4/CO2 mixture are modeled and parameterized as implementation examples.

  • Keywords

Adsorption, mixture adsorption, multicomponent adsorption, potential theory of adsorption, MPTA, density functional theory.

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  • Copyright

COPYRIGHT: © Global Science Press

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@Article{CiCP-23-1602, author = {Gervais Lavoie , RaphaëlOuellet , MathieuHamelin , Jean and Bénard , Pierre}, title = {Numerical Implementation of the Multicomponent Potential Theory of Adsorption in Python Using the NIST Refprop Database}, journal = {Communications in Computational Physics}, year = {2018}, volume = {23}, number = {5}, pages = {1602--1625}, abstract = {

In this paper, we present a detailed numerical implementation of the multicomponent potential theory of adsorption which is among the most accurate gas mixtures adsorption models. The implementation uses the NIST Refprop database to describe fluid properties and applies to pure gases and mixtures in both subcritical and supercritical regimes. The limitations of the model and the issues encountered with its implementation are discussed. The adsorption isotherms of CH4/CO2 mixture are modeled and parameterized as implementation examples.

}, issn = {1991-7120}, doi = {https://doi.org/10.4208/cicp.OA-2017-0012}, url = {http://global-sci.org/intro/article_detail/cicp/11228.html} }
TY - JOUR T1 - Numerical Implementation of the Multicomponent Potential Theory of Adsorption in Python Using the NIST Refprop Database AU - Gervais Lavoie , Raphaël AU - Ouellet , Mathieu AU - Hamelin , Jean AU - Bénard , Pierre JO - Communications in Computational Physics VL - 5 SP - 1602 EP - 1625 PY - 2018 DA - 2018/04 SN - 23 DO - http://doi.org/10.4208/cicp.OA-2017-0012 UR - https://global-sci.org/intro/article_detail/cicp/11228.html KW - Adsorption, mixture adsorption, multicomponent adsorption, potential theory of adsorption, MPTA, density functional theory. AB -

In this paper, we present a detailed numerical implementation of the multicomponent potential theory of adsorption which is among the most accurate gas mixtures adsorption models. The implementation uses the NIST Refprop database to describe fluid properties and applies to pure gases and mixtures in both subcritical and supercritical regimes. The limitations of the model and the issues encountered with its implementation are discussed. The adsorption isotherms of CH4/CO2 mixture are modeled and parameterized as implementation examples.

Gervais Lavoie , RaphaëlOuellet , MathieuHamelin , Jean and Bénard , Pierre. (2018). Numerical Implementation of the Multicomponent Potential Theory of Adsorption in Python Using the NIST Refprop Database. Communications in Computational Physics. 23 (5). 1602-1625. doi:10.4208/cicp.OA-2017-0012
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