Apologies, if this has already been asked before here. I am quite new to Molecular Dynamics/LAMMPS and I am trying to simulate a mechanical adhesion test procedure with an Aluminium substrate with a layer of ice on top of it that gets detached during the test. In order to simulate it effectively in LAMMPS, I need to define an interaction potential for the ice-metal (in this case Aluminium) interface. I am struggling with this potential as am unable to find any from the literature review. Any tips or suggestions on this would be massively appreciated.
Dear Abhay Vincent
For approximation, why you don't use simple Lennard-Jones interaction and use mixing rule for Lennard-Jones parameters.
Dear Amir Reza Ansari Dezfoli
Thank you very much for your reply.
I will check if I can find the correct values for simulating this using a Lennard-Jones potential. I have values from literature for LJ potential values for Al-O interactions but nothing on Al-H interactions.
Abhay Vincent
Approach 1:
Then approximately, you can find for Al-H easily.
Sigma (Al-O) = (Sigma Al + Sigma O) / 2
Sigma Al = (Sigma Al + Sigma H) / 2
You have two equation and just two unknowns Sigma Al and Sigma Al-H. The same for epsilon.
But it is just simple interaction, hope it works.
Approach 2:
Because Hydrogen is small in comparison with Oxygen, you just neglect hydrogen-Al interaction. Please refer to attached paper.
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