Dear Users,
I am going to find epsilon and sigma for TiO2 (solid). Please let me know how I can find its LJ parameters?
I think I have found the epsilon based on materials formation enthalpy. I also applied the bonding length of Ti-O as the depth of the Lennard Jones potential.
any comment is highly appreciated.
Yours,
Bahman
Dear Bahman Daneshian,
Follow the links (attached herewith).
https://link.springer.com/article/10.1134/S2075113315010062
http://onlinelibrary.wiley.com/doi/10.1002/pssa.2210780226/pdf
https://chem.libretexts.org/Core/Physical_and_Theoretical_Chemistry/Physical_Properties_of_Matter/Atomic_and_Molecular_Properties/Intermolecular_Forces/Specific_Interactions/Lennard-Jones_Potential
http://onlinelibrary.wiley.com/doi/10.1002/(SICI)1096-987X(199802)19:3%3C334::AID-JCC7%3E3.0.CO;2-U/full?2-U/full
Thank you.
Here are some resources for CHARMM:
https://www.charmm.org/ubbthreads/ubbthreads.php?ubb=showflat&Number=31679
https://www.charmm.org/ubbthreads/ubbthreads.php?ubb=showflat&Number=29681
https://www.charmm.org/ubbthreads/ubbthreads.php?ubb=showflat&Number=27585
Best
Chris
but, I have a better idea. how about manipulate the epsilon and sigma value in order to find your desired values for your material of the choice.
for example melting temperature is a good choice to find the proper materials parameters.
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