Ionic diffusion of lithium cation and TFSI anion through the amorph POE Poly (oxyde)Ethylene

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1

I’M working in the ionic diffusion in the lithium metal Polymere (LMP )batteries and this consists in a study of the electrolytic solution of POE DOPED with lithium salts LITFSI. Now I am blocked by the structure of the datafile and the inputs script for simulation. First of all I don’t know about the choice of the potential for this kind of matter then I want to compute the MSD for two groups of atoms such the lithium cation and the Triflorosulfonimide (TFSI) Anion and should I put the charge of the two elements in the data file ? How can get this data for a group of atom? Then I am so confus, I need help. I have attached to this mail the datafile and the piece of lammps input script .thank you

POE.txt (13.2 KB)

in.POEdeformation.lmp (2.59 KB)

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You cannot do simulations without picking a potential, and the choice of potential determines what data you have to enter into a data file, in terms of geometry, connectivity and (partial) charges.

For picking a suitable potential, you need to search the literature for simulations on similar or the same materials and look up which kind of potentials and suitable parameters were chosen then or how to derive them. then you can see if you can reproduce those results. the remainder of your questions are of conceptual nature and you should discuss them with your supervisor or whoever is training you in MD simulations.

Axel.

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Thanks a lot Dr Axel