pyIAST: Ideal adsorbed solution theory (IAST) Python package

C. M. Simon, B. Smit, and M. Haranczyk, pyIAST: Ideal adsorbed solution theory (IAST) Python package Comp. Phys. Comm. 200, 364 (2016) http://dx.doi.org/http://dx.doi.org/10.1016/j.cpc.2015.11.016


1-s2.0-S0010465515004403-gr1

Abstract: Ideal adsorbed solution theory (IAST) is a widely-used thermodynamic framework to readily predict mixed-gas adsorption isotherms from a set of pure-component adsorption isotherms. We present an open-source, user-friendly Python package, pyIAST, to perform IAST calculations for an arbitrary number of components. pyIAST supports several common analytical models to characterize the pure-component isotherms from experimental or simulated data. Alternatively, pyIAST can use numerical quadrature to compute the spreading pressure for IAST calculations by interpolating the pure-component isotherm data. pyIAST can also perform reverse IAST calculations, where one seeks the required gas phase composition to yield a desired adsorbed phase composition.

© Berend Smit 2019