Abstract
Several Molecular Dynamics simulations of the lamellar solid α-zirconium phosphate have been performed in order to estimate their proton permeability. To this end we first tested the formulation of the Force Field and then we carried out the molecular dynamics calculations aimed at evaluationg proton mobility.
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Porrini, M., Laganà, A. (2007). A Molecular Dynamics Study of Zirconium Phosphate Membranes. In: Gervasi, O., Gavrilova, M.L. (eds) Computational Science and Its Applications – ICCSA 2007. ICCSA 2007. Lecture Notes in Computer Science, vol 4705. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-540-74472-6_23
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DOI: https://doi.org/10.1007/978-3-540-74472-6_23
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