These files are linked to the conference paper "Molecular Simulation of Carbon Capture using Hydrotalcites" of the 15th Greenhouse Gas Control Technologies (GHGT) conference.
Force Fields:
FF_1 Force field developed by Mathew Aneke using previous FF values from other files inculided in the Amsterdam Modelling Suite (AMS) software FF_2 Force field developed by Phebe Bonilla using the CMA-ES algorithm implemented in the AMS software
HT-86655.cif : Original structure from the work of Costantino et al (1998) obtained from the Inorganic Crystal Structure Database (ICSD) ID 86655.
The .xyz files correspond to the geometry structure of hydrotalcite.
SC1 is the original super cell created from the .cif file, manually modified and optimized with DFT.
SC2 is the extended supercell of the optimized geometry.
U. Costantino, F. Marmottini, M. Nocchetti, and R. Vivani, “New Synthetic Routes to Hydrotalcite-Like Compounds − Characterisation and Properties of the Obtained Materials,” Eur. J. Inorg. Chem., vol. 1998, no. 10, pp. 1439–1446, 1998.