I'm going to do a simulation of the pyrolysis phase for a metal-organic structure containing carbon, nitrogen, hydrogen, zinc and iron. I use in this simulation lammps for an MD calculation with a REXFF potential. The problem is that this potential does not contain iron. I must then add another potential to describe the interaction of iron with the other entity. Do you have an idea of what kind of potential I can use ?
Dear Cherif,
Since pyrolysis is a completely reactive process and you want to simulate the whole process in Molecular Dynamics using LAMMPS, you would need a REAXFF potential file which has been specifically parameterized for the products of your problem. If you cannot obtain this file from literature then it is not possible to simulate such systems. I can suggest accurate potentials for Fe like EAM, which can be easily obtained but I do not know of a way to use EAM potential and do reactive dynamics. Is there any literature available which uses MD to simulate pyrolysis ?
Best regards,
Abhishek Peddakotla
So depends on what you want to simulate. For example there is a wide range of metals/alloys (but not only!) in the modified counterpart of embedded-atom method potentials (MEAM) in LAMMPS' potential folder.
In your case depends on what properties/phases you want to calculate. /I mean that some potentials are better working for elasticity/plasticity, other work better for dielectric properties etc. or even every measurable property in the system under consideration/.
In addition you can check for potentials developed in particular for your system, but if there are not available, check please above mentioned MEAM potential file containing variety of elements/alloys.
- Badges
- Science topic
- Similar topics
- Physical Sciences
- Materials Science
- Materials
- Nanomaterials