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- W1584270625 abstract "The results of X-ray and neutron diffraction studies on siliceous zeolites: faujasite, silicalite, ferrierite, and ZSM-12, are compared with the predictions of atomistic simulations. Of particular interest are the Si-O-Si bond angles, which show a wide range of experimental values. It is found that computer modeling is particularly good in systems (e.g. faujasite) where the bond angles are close to that in the α-quartz structure that was used to parameterize the forcefield. In systems that have been less accurately determined by powder diffraction, there is evidence from the 29Si NMR results that the computer simulations may be more reliable than the diffraction results." @default.
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- W1584270625 date "1997-01-01" @default.
- W1584270625 modified "2023-09-25" @default.
- W1584270625 title "Experimental and theoretical studies of siliceous zeolites" @default.
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- W1584270625 doi "https://doi.org/10.1016/s0167-2991(97)80699-4" @default.
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