Isotherms of Fluids in Native and Defective Zeolite and Alumino-Phosphate Crystals Monte-Carlo Simulations with "On-the-Fly" ab initio Electrostatic Potential
Language: Inglés Publication details: sept./oct. 2012Description: 8 p. ; 299-307 In: Oil and Gas Science and Technology 68Summary: 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.| Current library | Status | Barcode | |
|---|---|---|---|
| Biblioteca Alejandro Angel Bulgheroni | Not for loan | 200059998 |
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.
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