Hi, I have a system including cations, hydroxide ions and water molecules, using ReaxFF potential published in DOI:10.1021/acs.jpcb.8b01127 by van Duin.
I want to calculate the number of hydroxide ions and water molecules to comfirm that if reaction has happened during stimulation. I’ve tried reax/species command but they can not distinguish OH- and H2O, even giving some “H2O2” or “Cation+ OOH” species.
Can anyone suggest me a proper way calculate/distinguish hydroxide and water molecule? I could use MATLAB post-processing as long as there is a way to distinguish the component in a water/ion system. Thanks!
Technion, GETP & TEEM lab