Print Email Facebook Twitter Molecular-dynamics analysis of the diffusion of molecular hydrogen in all-silica sodalite Title Molecular-dynamics analysis of the diffusion of molecular hydrogen in all-silica sodalite Author Van den Berg, A.W.C. Bromley, S.T. Flikkema, E. Wojdel, J. Maschmeyer, T. Jansen, J.C. Faculty Applied Sciences Department DelftChemTech Date 2004-06-01 Abstract In order to investigate the technical feasibility of crystalline porous silicates as hydrogen storage materials, the self-diffusion of molecular hydrogen in all-silica sodalite is modeled using large-scale classical molecular-dynamics simulations employing full lattice flexibility. In the temperature range of 700–1200 K, the diffusion coefficient is found to range from 1.6?10?10 to 1.8?10?9?m2/s. The energy barrier for hydrogen diffusion is determined from the simulations allowing the application of transition state theory, which, together with the finding that the pre-exponential factor in the Arrhenius-type equation for the hopping rate is temperature-independent, enables extrapolation of our results to lower temperatures. Estimates based on mass penetration theory calculations indicate a promising hydrogen uptake rate at 573 K. Subject molecular dynamics methodself-diffusionhydrogen neutral moleculessilicon compoundsporous materialscrystal structure To reference this document use: http://resolver.tudelft.nl/uuid:2e666e52-3634-4b3b-8c82-ce0f0bc02b9f DOI https://doi.org/10.1063/1.1737368 Publisher American Institute of Physics ISSN 0021-9606 Source http://link.aip.org/link/JCPSA6/v120/i21/p10285/s1 Source Journal of Chemical Physics, 120 (21), 2004 Part of collection Institutional Repository Document type journal article Rights (c) 2004 The Author(s); American Institute of Physics Files PDF vandenBerg2_2004.pdf 185.73 KB Close viewer /islandora/object/uuid:2e666e52-3634-4b3b-8c82-ce0f0bc02b9f/datastream/OBJ/view