I have a pre-equilibrated Ice 1h structure at 250K. I also have an Aluminium substrate which is 10 Angstroms below it within a simulation box. With the potential defined for structures (TIP4P for Ice, EAM for Al, LJ for cross-interactions), how can I bring both structures together to form an adhesive bond at the interface?
In terms of LAMMPS commands, how can this be achieved? Any insight is appreciated.
Hi,
Within lammps commands, you can use the read_data command to read first the substrate file, and then the ice. In the first read, you need to allocate the memory for the ice atom/bond/angle types using the extra keywords. When you read the ice you can use the shift keywords to put it wherever you want.
Check their manual page, they have a specific section for this.
https://lammps.sandia.gov/doc/read_data.html
Hope this helps,
Veniero.
Veniero Lenzi : Thank you for answering the query. Am aware of read_data and other softwares to bring ice and substrate together. My question is more towards if an adhesive bond is created automatically by the potential or some other process needs to be done to create this bond.
Abhay Vincent in your model the LJ cross-interactions are the only ones between ice and Al, and the adhesion will be a consequence of them. Those are nonbonded pair interactions, so you don't need to create anything in terms of topology.
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