I want to conduct molecular dynamics simulations on C-S-H. To do so, I wanted to use the crystal structure of tobermorite 14 angstrom as the initial structure. The CIF file available in AMCSD website contains Tungsten in structure. I wanted to know if it is an error or should I consider them in structure? If it is wrong, from where can I get the correct crystal structure?
the CIF file is attached.
Thanks a lot in advance
Dear Mohammad Hasani please see this useful article which is available on RG:
Article The Crystal Structure of Tobermorite 14 Å (Plombierite), a C–S–H Phase
Dear Mohammad Hasani you're welcome! I hope is was helpful. Please let me know if you need any further information.
Kindly check https://ceramics.onlinelibrary.wiley.com/doi/abs/10.1111/j.1551-2916.2005.00116.x
Also check http://www.iaea.org/inis/collection/NCLCollectionStore/_Public/30/029/30029845.pdf
Dear Chinaza Godswill Awuchi Thank you very much for your valuable references.
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