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Evaluating mixture adsorption models using molecular simulation
Author(s) -
Swisher Joseph A.,
Lin LiChiang,
Kim Jihan,
Smit Berend
Publication year - 2013
Publication title -
aiche journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.958
H-Index - 167
eISSN - 1547-5905
pISSN - 0001-1541
DOI - 10.1002/aic.14058
Subject(s) - adsorption , ideal (ethics) , component (thermodynamics) , interpolation (computer graphics) , process (computing) , range (aeronautics) , biological system , simple (philosophy) , process engineering , computer science , chromatography , materials science , chemistry , thermodynamics , chemical engineering , physics , organic chemistry , engineering , artificial intelligence , motion (physics) , philosophy , epistemology , composite material , operating system , biology
The design of adsorption‐based separation processes using novel adsorbents requires reliable data for the adsorption of fluid mixtures on candidate adsorbents. Due to the difficulty of generating sufficient data across possible operating conditions, process designs generally rely on interpolation of pure‐component data using a model, most commonly ideal adsorbed solution theory (IAST), and related theories. There are many cases where IAST fails to provide an adequate description of mixture adsorption, usually due to the fact that practical adsorbents do not have uniform surfaces. We have evaluated the use of a segregated version of IAST, where competition is assumed to occur at isolated adsorption sites. This simple modification can provide the correct description of adsorption across a large range of pressures using ideal isotherm models. We also demonstrate the importance of identifying multiple sites even for weakly adsorbing components to provide the correct behavior at high pressure. © 2013 American Institute of Chemical Engineers AIChE J , 59: 3054–3064, 2013