Hi,
I am recently researching on calculating the standard molar entropy of zeolites. I used VASP and the Phonopy package. The results for DEHYDRATED zeolites work reasonably well compared to experimental data (e.g. for Analcime, phonopy gives 178.32 J/K/mol, experiments give 171.71). However, for HYDRATED zeolites, phonopy largely underestimates this number (168.779 J/K/mol) compared to experiment (226.75 J/K/mol). Details of my calculation is here (https://github.com/ilocmvs/zeolitesAI/tree/ANA/ANA). One guess is that, the entropy of hydrated crystals includes not only phonon modes but also the translational and rotational modes of the water molecules if they can partially move inside the lattice, not just attaching to cations, but I am not sure if phonopy considers that.
So my question is:
1. Can phonopy calculate the entropy of hydrated crystals?
2. If not, does anyone has experiences of doing it in some other ways?
Thanks,
- Badges
- Science topic
- Similar topics
- Biological Science
- Bioecology
- Systems Ecology
- Landscape Ecology
- Connectivity