01297nab a2200229 4500 20260523200345.0 260224s2012 xxu ing Inglés Rozanska, X. 53424 Ungerer, P. 12891 Leblanc, B. 53425 Yiannourakou, M. 53426 Isotherms of Fluids in Native and Defective Zeolite and Alumino-Phosphate Crystals Monte-Carlo Simulations with "On-the-Fly" ab initio Electrostatic Potential sept./oct. 2012 20/08/2013 ; 20/08/2013 8 p. ; 299-307 Traducción del resúmen del autor: We use periodic Density Functional Theory (DFT) method to generate the electrostatic potentials of adsorption materials and use them in Grand Canonical Monte Carlo simulations of fluid adsorption isotherms. This permits us to consider complex solids showing defects and without a priori knowledge of their electrostatic parameters for the Monte Carlo simulations. We apply the method to aluminophosphate and silicate solids of ZON type and evaluate their affinity to adsorb and separate CO2-N2(H2O) mixtures. 2 Oil and Gas Science and Technology 68 ARTICULO ddc 187846 187846 0 0 0 0 255665 BAAB BAAB 2026-03-06 200059998 0 200059998 2026-03-06 00:17:53 2026-03-06 ARTICULO