Cannot find any complete set of parameters for Na-Al-Si-O (or sodium aluminosilicates) for ReaxFF. Any help will be very much appreciated.
Dear Mohammad,
You may check the following publication:
ReaxFF+—A New Reactive Force Field Method for the Accurate Description of Ionic Systems and Its Application to the Hydrolyzation of Aluminosilicates
J. Phys. Chem. C, 2016, 120 (20), pp 10849–10856
DOI: 10.1021/acs.jpcc.6b00720
Publication Date (Web): May 04, 2016
http://pubs.acs.org/doi/pdf/10.1021/acs.jpcc.6b00720
Hoping this will be helpful,
Rafik
You may refer to following paper: http://pubs.acs.org/doi/abs/10.1021/jp311534e
This maybe too late but perhaps this force field could be compatible with your intended simulations?
CHONSSiNaFZr.ff: (C/H/O/N/S/Si/Na/F/Zr)A.Rahnamoun and A.C.T. van Duin Reactive Molecular Dynamics Simulation on the Disintegration of Kapton, POSS Polyimide, Amorphous Silica, and Teflon during Atomic Oxygen Impact Using the Reaxff Reactive Force-Field Method J. Phys. Chem. A, 2014, 118 (15), pp 2780-2787
In fact I found one potential eventually which worked pretty good. I have published a paper recently using this potential which worked equally well for calcium silicate hydrate (CSH) and also geopolymer (a hydrated aluminosilicate). Thank you for the complete list of ReaxFF references - this will be really helpful for me and also for someone else in future.
Here is the link to my latest paper using the ReaxFF potential-
https://www.sciencedirect.com/science/article/pii/S0927025618302829
"Reactive molecular dynamics simulation of the mechanical behavior of sodium aluminosilicate geopolymer and calcium silicate hydrate composites". (2018), Computational Material Science, vol 150, pages 500-509.
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