DFT-derived Force Field Parameters
Description
- DFT-derived force field parameters for CO2, H2O, and CH4 in M-MOF-74 (M = Mg, Mn, Fe, Co, Ni, Zn) can be found under forcefield/
- Minimized M-MOF-74 structures used for all calculations in the paper can be located in structures/
- Molecule .def field files used in combination with DFT-derived force field can be located in molecules/
Comments
The input .def files can be used as-is for simulations in COTA. To use with RASPA, the Buckingham potential parameters must be reordered (COTA uses A C B, whereas RASPA uses A B C).
Because the standard exponential-6 form approaches negative infinity as the distance approaches zero, it is recommended to use a 'hacked' Buckingham potential (one which is set to an arbitrarily large, positive value at very short distances) so as to avoid atomic overlap during MC simulations. This should not be a problem in MD simulations if the system is initialized properly, and the standard Buckingham functional form should be adequate.
Reference
Mercado, R.; Vlaisavljevich, B.; Lin, L.-C.; Lee, K.; Lee, Y.; Mason, J. A.; Xiao, D. J.; Gonzalez, M. I.; Kapelewski, M. T.; Neaton, J. B.; Smit, B. J. Phys. Chem. C, 2016, 120 (23), 12590–12604. DOI: 10.1021/acs.jpcc.6b03393
@article{mercado2016force,
title={Force field development from periodic density functional theory calculations for gas separation applications using metal--organic frameworks},
author={Mercado, Rocio and Vlaisavljevich, Bess and Lin, Li-Chiang and Lee, Kyuho and Lee, Yongjin and Mason, Jarad A and Xiao, Dianne J and Gonzalez, Miguel I and Kapelewski, Matthew T and Neaton, Jeffrey B and Smit, Berend},
journal={The Journal of Physical Chemistry C},
volume={120},
number={23},
pages={12590--12604},
year={2016},
publisher={ACS Publications}
}