Publications (26) Publications de Elena García Pérez

2022

  1. Thermostructural Characterization of Silicon Carbide Nanocomposite Materials via Molecular Dynamics Simulations

    Advanced Composite Materials, Vol. 31, Núm. 5, pp. 485-504

  2. Understanding the stability and structural properties of ordered nanoporous metals towards their rational synthesis

    Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 478, Núm. 2266

2015

  1. Thermostructural behaviour of Ni-Cr materials: Modelling of bulk and nanoparticle systems

    Physical Chemistry Chemical Physics, Vol. 17, Núm. 24, pp. 15912-15920

2014

  1. Molecular simulation of gas adsorption and diffusion in a breathing MOF using a rigid force field

    Physical Chemistry Chemical Physics, Vol. 16, Núm. 30, pp. 16060-16066

2013

  1. Effect of the molecular interactions on the separation of nonpolar mixtures using Cu-BTC metal-organic framework

    Microporous and Mesoporous Materials, Vol. 165, pp. 79-83

2012

  1. Understanding gas-induced structural deformation of ZIF-8

    Journal of Physical Chemistry Letters, Vol. 3, Núm. 9, pp. 1159-1164

2011

  1. Effect of air humidity on the removal of carbon tetrachloride from air using Cu-BTC metal-organic framework

    Physical Chemistry Chemical Physics

  2. External surface adsorption on silicalite-1 zeolite studied by molecular simulation

    Journal of Physical Chemistry C, Vol. 115, Núm. 31, pp. 15355-15360

  3. Influence of the sodium and calcium non-framework cations on the adsorption of hexane isomers in zeolite BEA

    Theoretical Chemistry Accounts, Vol. 128, Núm. 4, pp. 695-703

  4. On the performance of cu-btc metal organic framework for carbon tetrachloride gas removal

    Chemical Communications, Vol. 47, Núm. 1, pp. 508-510

2010

  1. A simulation study of hydrogen in metal-organic frameworks

    Adsorption Science and Technology, Vol. 28, Núm. 8-9, pp. 823-835

2009

  1. Identification of adsorption sites in Cu-BTC by experimentation and molecular simulation

    Langmuir, Vol. 25, Núm. 3, pp. 1725-1731

  2. Low-coverage adsorption properties of the metal-organic framework MIL-47 studied by pulse chromatography and Monte Carlo simulations

    Physical Chemistry Chemical Physics, Vol. 11, Núm. 18, pp. 3515-3521

2008

  1. 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

  2. Molecular simulations for adsorption and separation of natural gas in IRMOF-1 and Cu-BTC metal-organic frameworks

    Physical Chemistry Chemical Physics, Vol. 10, Núm. 47, pp. 7085-7091

  3. Unraveling the argon adsorption processes in MFI-type zeolite

    Journal of Physical Chemistry C, Vol. 112, Núm. 27, pp. 9976-9979

2007

  1. A computational method to characterize framework aluminum in aluminosilicates

    Angewandte Chemie - International Edition, Vol. 46, Núm. 1-2, pp. 276-278

  2. A computational study of CO2, N2, and CH4 adsorption in zeolites

    Adsorption, Vol. 13, Núm. 5-6, pp. 469-476

  3. A simulation study of alkanes in Linde Type A zeolites

    Adsorption Science and Technology, Vol. 25, Núm. 6, pp. 417-427

  4. Incorporating the loading dependence of the maxwell-stefan diffusivity in the modeling of CH4 and CO2 permeation across zeolite membranes

    Industrial and Engineering Chemistry Research, Vol. 46, Núm. 10, pp. 2974-2986