Hypothetical uninodal zeolite structures: comparison of AlPO4 and SiO2 compositions using computer simulation

Article Abstract:

A comparison of the known and hypothetical uninodal aluminum phosphates and their isostructural silica polymorphs reveals more similarities and differences between the two groups of structures. The calculations of the relative stabilities show the aluminum phosphates (AlPO) to the more stable relative to berlinite than the silica polymorphs are with respect to quartz.

Aluminum Compounds

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On the performance of DFT and interatomic potentials in predicting the energetics of (three-membered ring-containing) siliceous materials

Article Abstract:

The enthalpies of transition predicted from the three most commonly used silica interatomic potentials are compared with the experimental values. It is indicated that the calculated results show a linear correlation with the measured values but that they often either considerably underestimate or overestimate enthalpy differences compared to experiment.

Industrial sand, Silica & Silica Sand, Industrial Sand Mining, Analysis, Silica, Thermal properties, Density functionals, Density functional theory, Mechanical properties, Enthalpy

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