Dynamics of water and template molecules in the interlayer space of a layered aluminophosphate. Experimental inelastic neutron scattering spectra and molecular dynamics simulated spectra

Modeling the Effect of Hydration in Zeolite Na+−Mordenite

“…To study this complex system, the first step, which appears very crucial, is to select a water potential able to reproduce well the interactions involved in the whole system. To this end, some attempts have been already made to study various zeolite systems. − Among the first reported work, molecular dynamics simulations on hydrated zeolite A successfully reproduced the locations of the extraframework cations. , Later, some studies were performed on more complex zeolites, such as Na−MAP and Na−clinoptilolite, but in these cases, the authors encountered many difficulties in reproducing the experimental data. , A possible explanation of these discrepancies would be due to an inadequate potential model, which overstated the influence of hydration on the zeolite structure. Finally, the most significant work has been recently done by Lewis and Ruiz Salvador et al , and De Leeuw et al, who reported successful modeling of the hydration on natural zeolites and on zeolite A, respectively.…”

Solid-State Fingerprints of Molecular Threading Detected by Inelastic Neutron Scattering

“…Hydrogen is, however, an exception because of its very large incoherent scattering length that makes it dominate the INS response of organic molecules. The incoherent scattering cross‐section is the space‐ and time‐Fourier transform of the self‐correlation function and can be expressed as Equation (3),5e, 10 where W is the Debye–Waller factor, which can be considered to be a constant for a given temperature, and the + sign corresponds to creation of a vibrational quantum in the material whilst − corresponds to the annhilation of a quantum. …”