Sofia
Calero Díaz
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Northwestern University
Evanston, Estados UnidosPublicacions en col·laboració amb investigadors/es de Northwestern University (12)
2021
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Molecular Simulations of Adsorption and Diffusion in Crystalline Nanoporous Materials
Materials and Energy (World Scientific), pp. 199-319
2020
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Molecular simulations of adsorption and diffusion in crystalline nanoporous materials
Handbook Of Porous Materials: Synthesis, Properties, Modeling And Key Applications (In 4 Volumes) (World Scientific Publishing Co. Pte. Ltd.), pp. 199-319
2016
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RASPA: Molecular simulation software for adsorption and diffusion in flexible nanoporous materials
Molecular Simulation, Vol. 42, Núm. 2, pp. 81-101
2009
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Adsorption and diffusion of water, methanol, and ethanol in all-silica DD3R: Experiments and simulation
Journal of Physical Chemistry C, Vol. 113, Núm. 32, pp. 14290-14301
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Evaluation of various water models for simulation of adsorption in hydrophobic zeolites
Molecular Simulation, Vol. 35, Núm. 12-13, pp. 1067-1076
2008
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Computing the heat of adsorption using molecular simulations: The effect of strong Coulombic interactions
Journal of Chemical Theory and Computation, Vol. 4, Núm. 7, pp. 1107-1118
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Unraveling the argon adsorption processes in MFI-type zeolite
Journal of Physical Chemistry C, Vol. 112, Núm. 27, pp. 9976-9979
2007
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A computational method to characterize framework aluminum in aluminosilicates
Angewandte Chemie - International Edition, Vol. 46, Núm. 1-2, pp. 276-278
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A computational study of CO2, N2, and CH4 adsorption in zeolites
Adsorption, Vol. 13, Núm. 5-6, pp. 469-476
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A simulation study of alkanes in Linde Type A zeolites
Adsorption Science and Technology, Vol. 25, Núm. 6, pp. 417-427
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Understanding aluminum location and non-framework ions effects on alkane adsorption in aluminosilicates: A molecular simulation study
Journal of Physical Chemistry C, Vol. 111, Núm. 28, pp. 10419-10426
2006
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Influence of cation Na/Ca ratio on adsorption in LTA 5A: A systematic molecular simulation study of alkane chain length
Journal of Physical Chemistry B, Vol. 110, Núm. 47, pp. 23968-23976