Author: Jean Pierre Bellat

0000000001307658

AUTHOR

Jean Pierre Bellat

New force field for GCMC simulations of D 2 /H 2 quantum sieving in pure silica zeolites

International audience; We report a study on adsorption and coadsorption of H2 and D2 in FAU, MFI and CHA pure silica zeolites having different pore sizes and shapes. Adsorption capacities, selectivities, enthalpies and entropies are determined by combining experiments and GCMC simulations. We show that the force fields available in the literature cannot predict the adsorption equilibria below 77 K with sufficient accuracy. Here we propose a new force field adjusted by using our experimental data obtained for the pure silica MFI zeolite at 65 K and 77 K. With this new force field, it is possible to predict the adsorption and coadsorption equilibria on the three zeolite structures in a tempe…

research product

CCDC 993985: Experimental Crystal Structure Determination

Related Article: Nans Roques, Georges Mouchaham, Carine Duhayon, Stéphane Brandès, Aurélie Tachon, Guy Weber, Jean Pierre Bellat, Jean-Pascal Sutter|2014|Chem.-Eur.J.|20|11690|doi:10.1002/chem.201403638

research product

CCDC 993988: Experimental Crystal Structure Determination

Related Article: Nans Roques, Georges Mouchaham, Carine Duhayon, Stéphane Brandès, Aurélie Tachon, Guy Weber, Jean Pierre Bellat, Jean-Pascal Sutter|2014|Chem.-Eur.J.|20|11690|doi:10.1002/chem.201403638

research product

CCDC 993987: Experimental Crystal Structure Determination

Related Article: Nans Roques, Georges Mouchaham, Carine Duhayon, Stéphane Brandès, Aurélie Tachon, Guy Weber, Jean Pierre Bellat, Jean-Pascal Sutter|2014|Chem.-Eur.J.|20|11690|doi:10.1002/chem.201403638

research product

CCDC 993983: Experimental Crystal Structure Determination

Related Article: Nans Roques, Georges Mouchaham, Carine Duhayon, Stéphane Brandès, Aurélie Tachon, Guy Weber, Jean Pierre Bellat, Jean-Pascal Sutter|2014|Chem.-Eur.J.|20|11690|doi:10.1002/chem.201403638

research product

CCDC 993984: Experimental Crystal Structure Determination

Related Article: Nans Roques, Georges Mouchaham, Carine Duhayon, Stéphane Brandès, Aurélie Tachon, Guy Weber, Jean Pierre Bellat, Jean-Pascal Sutter|2014|Chem.-Eur.J.|20|11690|doi:10.1002/chem.201403638

research product

CCDC 993986: Experimental Crystal Structure Determination

Related Article: Nans Roques, Georges Mouchaham, Carine Duhayon, Stéphane Brandès, Aurélie Tachon, Guy Weber, Jean Pierre Bellat, Jean-Pascal Sutter|2014|Chem.-Eur.J.|20|11690|doi:10.1002/chem.201403638

research product

PEPhysical Sciences and Engineering
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LSLife Sciences
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