[lammps-users] Cyclic voltammetry (CV)

Hello all,

I need to know how to simulate Cyclic voltammetry (CV) in the cell?

I searched for a simulation of voltammetry in the publication of lammps but I couldn’t find nothing.

Do you have any suggestions for this?

Thanks in advance

I don’t think that classical molecular dynamics is a suitable method for that.
You need rather advanced quantum chemical calculations to represent the electrochemical processes and also the length and time scales are too small for any meaningful results in finite time, even if there were suitable classical models.

Hi Neda,

You can absolutely build electrodes with responsive charges using the USER-CONP packages that I and collaborators are developing (see https://github.com/srtee/lammps-USER-CONP2 and https://github.com/USER-CONP/), but there are two major hurdles to overcome before we can achieve “cyclic voltammetry in silico”.

The first is that a voltammetry experiment depends critically on redox reactions. Modelling reactions in MD is hard enough and coupling that to a electrically conductive electrode is uncharted territory. Making that work is a big and very promising PhD project (and you should expect it to take about as long).

The second is that even if we had a working method to couple electrodes to redox reactions in MD, an MD cell is billions of times smaller than a real electrochemical cell and an MD simulation is billions of times shorter than a real voltammetry experiment. Writing up the theory to bridge the tremendous difference (if it’s even possible) is another big and very promising PhD project.

So: if you have two PhD students and are happy to wait for them to finish before you get your results, please get in touch!

Cheers,
Shern