Elctrode electrolyte simulation

Hello Lammps users, I have a problem with the ionic liquid-electrode simulation. I need to simulate bmimpf6 with a graphite electrode, bmimpf6 is simulated to achieve the required density of 1.38 with Lammps software. Then graphite planner electrode was prepared using Avogadro , prepared a combined data file for the simulation,the force field parameters were taken from literature( Roy,morencelli) but the graphite layer is disintegrating during the simulation, can you please suggest the possible factors? Thanks in advance.

Please try replicating existing publications with published scripts, such as (blatant self-promotion) https://pubs.acs.org/doi/abs/10.1021/acs.jctc.3c00153 . You will see that plenty of works in this field have rigid graphene electrodes – this is done in LAMMPS by omitting them from integration.

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Thanks a lot for your timely help. I have gone through your paper and input files, however, I have a small doubt, as to why we should take three graphite layers instead of one. How does it help us get rid of inter-atomic interactions, why are we not including the bond and angle of graphene? I know these are silly questions, but I feel lost without these answers. Please clarify these doubts.

I have simulated the bmim pf6 as given in the paper by PPP condition, however, when we put the graphene layers the file looks different from your initial structure, and one of the bonds is not read by the LAMMPS. Attaching the input files, please spare some time to point out my mistake. Thanks and regards
ele.data (188.5 KB)
ile.in (1.5 KB)

Well, if you built your own graphene layers wouldn’t they look different from mine?

One of which bonds? How do you know LAMMPS doesn’t read it?

Hello Srtee,
Sorry, for not being clear in my question, it is not the graphene layers that look different but the ionic liquid previously simulated in PPP condition looks different because of periodicity. I opened both your and my data files in VMD, mine contains extended bonds from one end to the other end of the box.

regarding this bond not reading issue when I check the log file it writes

scanning bonds…
1 = max bonds/atom
so it is understood the bond is not read as the data file has two bonds in the coarse grain of bmim.