Hello, I am a PhD candidate majoring in oil and gas storage and transportation , and my subject is the properties of alkane under magnetic field treatment using Molecular Dynamics Simulation, during the simulation , one of the most difficult parts is the addition of magnetic filed , I have utilized the software-Material Studio for three months , however , it could not provide the function that I desire.
A few days ago , I have read the LAMMPS manual , I found that the software could add an external electric field by adding an extra force ,but I am not sure whether it could add a magnetic field into the system ,had anyone ever done such simulation ? I have read an assay written by Fatemeh Moosavi, Mostafa Gholizadeh who simulated the properties of organic and inorganic solvents under magnetic field using the DL-POLY , whereas I have not found any paper about simulating the magnetic field using LAMMPS.
If you have calculated something about magnetic field by LAMMPS, could you please offer me some information ? Thank you very much .
Thank you for your time and attention , I would be most grateful if you could reply me.
Hello, I am a PhD candidate majoring in oil and gas storage and
transportation , and my subject is the properties of alkane under magnetic
field treatment using Molecular Dynamics Simulation, during the simulation ,
one of the most difficult parts is the addition of magnetic filed , I have
utilized the software-Material Studio for three months , however , it could
not provide the function that I desire.
A few days ago , I have read the LAMMPS manual , I found that the software
could add an external electric field by adding an extra force ,but I am not
sure whether it could add a magnetic field into the system ,had anyone ever
done such simulation ? I have read an assay written by Fatemeh Moosavi,
Mostafa Gholizadeh who simulated the properties of organic and inorganic
solvents under magnetic field using the DL-POLY , whereas I have not found
any paper about simulating the magnetic field using LAMMPS.
LAMMPS currently doesn't have a feature that implements the effect of
a magnetic field. The question about implementing such a feature has
come up repeatedly, however, it is not quite as simple to do as with
an electric field. some C++ programming would be needed, and - so far
- nobody has contributed code to LAMMPS that implements it.
Mind you, the approach to modeling an electric field in fix efield is
extremely crude. it does not account for screening and assume a
perfectly homogeneous field.
if you have found a paper describing the implementation of a magnetic
field in an MD code, you can probably just follow the description
given (or contact the authors, if the description is incomplete) and
then implement this in LAMMPS. as mentioned before, this will require
some C++ programming. how complicated that is, depends on what kind of
magnetic field you need.
...and another piece of advice: before even looking into programming,
you should make some estimates of whether the typical magnetic field
strength has a significant impact. i.e. compute the average force on a
particle assuming average magnitude of velocity and typical field
strength and compare it to the magnitude of forces from atom-atom
interactions.
there is a significant difference between what has a measurable effect
on macroscopic time and length scales and what has an impact at the
nano scale. my guess is that this is where most people stop worrying
about modeling magnetic fields, as their typical impact would be
extremely small.