Isotherms of Fluids in Native and Defective Zeolite and Alumino-Phosphate Crystals: Monte-Carlo Simulations with “On-the-Fly” ab initio Electrostatic Potential Isothermes d’adsorption de fluides dans des zéolithes silicées et dans des cristaux alumino-phosphatés : simulations de Monte Carlo utilisant un potentiel électrostatique ab initio
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...
| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
| Published: |
EDP Sciences
2013-04-01
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| Series: | Oil & Gas Science and Technology |
| Online Access: | http://dx.doi.org/10.2516/ogst/2012042 |