In this second version of CementFF, the changes are:

1. Oxide ions are described with core-shell potential as in the original description of the species adopted
2. Aluminum potentials are added mainly Al-O, Al-Ow, Al-OH interactions are made compatible with the CementFF

Please note that Al interactions could still be optimised and improved..

• [not yet implemented]

• CementFF

• none

• TIP4P/2005
• Morse potential

• H
• O
• Al
• Si
• Ca

• none

• Aslam Kunhi Mohamed*, Pinelopi Moutzouri, Pierrick Berruyer, Brennan J. Walder, Jirawan Siramanont, Maya Harris, Mattia Negroni, Sandra C. Galmarini, Stephen C. Parker, Karen L. Scrivener, Lyndon Emsley*, and Paul Bowen - Journal of the American Chemical Society (2020)

• CASH_DLPOLY_Files.zip (id:62 user:aslam)