| 000 | 01297nab a2200229 4500 | ||
|---|---|---|---|
| 005 | 20260523200345.0 | ||
| 008 | 260224s2012 xxu ing | ||
| 041 | _aInglés | ||
| 100 | 1 |
_aRozanska, X. _953424 |
|
| 100 | 1 |
_aUngerer, P. _912891 |
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| 100 | 1 |
_aLeblanc, B. _953425 |
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| 100 | 1 |
_aYiannourakou, M. _953426 |
|
| 245 | 0 | 0 |
_aIsotherms of Fluids in Native and Defective Zeolite and Alumino-Phosphate Crystals _bMonte-Carlo Simulations with "On-the-Fly" ab initio Electrostatic Potential |
| 260 | _csept./oct. 2012 | ||
| 270 | _a20/08/2013 ; 20/08/2013 | ||
| 300 | _a8 p. ; 299-307 | ||
| 520 | _aTraducción 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. | ||
| 581 | _a2 | ||
| 773 | 0 |
_tOil and Gas Science and Technology _g68 |
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| 942 |
_cARTICULO _2ddc |
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| 999 |
_c187846 _d187846 |
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