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- W2013550504 abstract "Abstract In recent papers [1–3] we reported molecular dynamics simulation studies of ions and water molecules adsorbed in a rigid zeolite-A framework using a simple Lennard-Jones potential plus Coulomb potential with Ewald summation to investigate the structure and dynamics of the adsorbates. In the present paper the same technique is applied to study the local structure and dynamics of NH4 + ions in a rigid dehydrated zeolite-A. During the preliminary equilibration, the unstable NH4(4) type ion (the 12th ion) is pushed down to near a more stable 6-ring position in the α-cage that is already associated with an NH4(1) type ion (the 1st) in the β-cage, which moves to another 6-ring position in the β-cage that is already associated with an NH4(2) type ion (the 7th) in the α-cage. Calculated x, y, and z coordinates of some NH4 + ions are in good agreement with those obtained from an X-ray diffraction experiment except that no NH4(4) type ion is found and there are six NH4(2) type ions instead of 0.5 and 5.5 o..." @default.
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- W2013550504 date "1996-04-01" @default.
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- W2013550504 title "Molecular Dynamics Simulation Studies of Zeolite-A. IV. Structure and Dynamics of NH<sub>4</sub><sup>+</sup>ions in a Rigid Dehydrated Zeolite-A" @default.
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- W2013550504 doi "https://doi.org/10.1080/08927029608024100" @default.
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