11 June 2020 0 942 Report

Hi, I would like to compute the standard molar entropy of some hydrated crystals using ab initio methods. I tried using the Phonopy package on the zeolite analcime (NaAlSi2O6·H2O), but the calculated entropy using harmonic approximation is noticeably lower than the experimental value, making me suspect that the harmonic approximation does consider all H2O behaviors. Anyone has similar experience dealing with water of crystallization or ab initio thermodynamic calculation? thx

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