thanks for your quick reply.my question is :
Can reaxFF cause to formation chain or not?
and how do I know that what monomers form chain.for example if I have 100 monomers and name them 1,2,3,…
how can I know which monomers bond to gether?and the chains how many monomers have .
and what is the tacticityof chains and which one have lowest energy and more stable.
I will thankful you
thanks for your quick reply.my question is :
Can reaxFF cause to formation chain or not?
as i mentioned in my previous response, that is not really a question
about LAMMPS, but rather about the parameterization you use and the
thermodynamics and kinetics of the polymerization reaction. please check
the literature pertinent to the parameter set you are using and system you
are studying and refresh your understanding of the thermodynamics and
kinetics of chemical reactions in general and specific for your system. MD
is not a magical tool where put some stuff into a computer, start a
simulation and - poof - all your wishes come true. you are still bounded by
the physics of the model and that requires more background knowledge about
it, than your questions suggest you have.
and how do I know that what monomers form chain.for example if I have 100
monomers and name them 1,2,3,....
how can I know which monomers bond to gether?and the chains how many
monomers have .
there are two fixes, reax/c/species and reax/c/bonds, that can help with
that kind of analysis. but to get the very specific answers that you want,
you'll need to write additional tools/programs/scripts to post-process that
data accordingly.
and what is the tacticityof chains and which one have lowest energy and
more stable.
same as above on the first part, the rest are not so well defined
properties in a condensed, dynamical system. LAMMPS allows you to partition
the potential (and kinetic) energy into per-atom contributions; you may use
that information in some other post-processing step, but i would not know
how to determine stability (with respect to what?) in that context. not to
mention that you are looking at a system at finite temperature which has,
on the atomic size scale, very high energy fluctuations, so that typical
macroscopic descriptors are not easily applicable. again, spending some
time on reading up on statistical thermodynamics and how atomistic
properties are linked to macroscopic data should provide much needed
insight.
axel.