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Sharma, S. (author), Rigutto, Marcello S. (author), Baur, Richard (author), Agarwal, Umang (author), Zuidema, Erik (author), Balestra, Salvador R.G. (author), Calero, Sofia (author), Dubbeldam, David (author), Vlugt, T.J.H. (author)Ideal Adsorbed Solution Theory (IAST) is a common method for modelling mixture adsorption isotherms based on pure component isotherms. When the adsorbent has distinct adsorption sites, the segregated version of IAST (SIAST) provides improved adsorbed loadings compared to IAST. We have adopted the concept of SIAST and applied it to an explicit...journal article 2023
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Sharma, S. (author), Balestra, Salvador R.G. (author), Baur, Richard (author), Agarwal, Umang (author), Zuidema, Erik (author), Rigutto, Marcello S. (author), Calero, Sofia (author), Vlugt, T.J.H. (author), Dubbeldam, David (author)We present the RUPTURA code (https://github.com/iraspa/ruptura) as a free and open-source software package (MIT license) for (1) the simulation of gas adsorption breakthrough curves, (2) mixture prediction using methods like the Ideal Adsorption Solution Theory (IAST), segregated-IAST and explicit isotherm models, and (3) fitting of isotherm...journal article 2023