MESONT is a LAMMPS package for simulation of nanomechanics of carbon
nanotubes (CNTs). The model is based on a coarse-grained representation
of CNTs as "flexible cylinders" consisting of a variable number of
segments. Internal interactions within a CNT and the van der Waals
interaction between the tubes are described by a mesoscopic force
field designed and parameterized based on the results of atomic-level
molecular dynamics simulations. The description of the force field
is provided in the papers listed below.

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This package was created by Maxim Shugaev (mvs9t@virginia.edu)
at the University of Virginia.
The Fortran library implementing basic level functions describing stretching,
bending, and intertube components of the mesoscopic CNT force field, used
by this package is developed by Alexey N. Volkov (avolkov1@ua.edu)
at the University of Alabama.

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The following commands are contained in this package:

atom_style mesont
  This command enables mesont atom_style containing variables used for
  further commands in MESONT.

pair_style mesont/tpm cut table_path BendingMode TPMType
  This command activates a pair_style describing CNT mesoscopic tubular
  potential model (TPM) force field. "cut" is cutoff distance that should
  be set to be at least max(2.0*L, sqrt(L^2/2 + (2.0*R + Tcut)^2)),
  where L is the maximum segment length, R is the maximum tube radius,
  and Tcut = 10.2 A is the maximum distance between surfaces of interacting
  segments. However, the recommended cutoff is 3L.

compute mesont
  This command allows evaluation of per atom and total values of stretching,
  bending, and intertube interaction components of energies. Use the following
  flags: 'estretch', 'ebend', 'etube'.

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References:

L. V. Zhigilei, C. Wei, and D. Srivastava, Mesoscopic model for dynamic
simulations of carbon nanotubes, Phys. Rev. B 71, 165417, 2005.

A. N. Volkov and L. V. Zhigilei, Structural stability of carbon nanotube
films: The role of bending buckling, ACS Nano 4, 6187-6195, 2010.

A. N. Volkov, K. R. Simov, and L. V. Zhigilei, Mesoscopic model for simulation
of CNT-based materials, Proceedings of the ASME International Mechanical
Engineering Congress and Exposition (IMECE2008), ASME paper IMECE2008-68021,
2008.

A. N. Volkov and L. V. Zhigilei, Mesoscopic interaction potential for carbon
nanotubes of arbitrary length and orientation, J. Phys. Chem. C 114, 5513-5531,
2010.

B. K. Wittmaack, A. H. Banna, A. N. Volkov, L. V. Zhigilei, Mesoscopic
modeling of structural self-organization of carbon nanotubes into vertically
aligned networks of nanotube bundles, Carbon 130, 69-86, 2018.

B. K. Wittmaack, A. N. Volkov, L. V. Zhigilei, Mesoscopic modeling of the
uniaxial compression and recovery of vertically aligned carbon nanotube
forests, Compos. Sci. Technol. 166, 66-85, 2018.

B. K. Wittmaack, A. N. Volkov, L. V. Zhigilei, Phase transformation as the
mechanism of mechanical deformation of vertically aligned carbon nanotube
arrays: Insights from mesoscopic modeling, Carbon 143, 587-597, 2019.

A. N. Volkov and L. V. Zhigilei, Scaling laws and mesoscopic modeling of
thermal conductivity in carbon nanotube materials, Phys. Rev. Lett. 104,
215902, 2010.

A. N. Volkov, T. Shiga, D. Nicholson, J. Shiomi, and L. V. Zhigilei, Effect
of bending buckling of carbon nanotubes on thermal conductivity of carbon
nanotube materials, J. Appl. Phys. 111, 053501, 2012.

A. N. Volkov and L. V. Zhigilei, Heat conduction in carbon nanotube materials:
Strong effect of intrinsic thermal conductivity of carbon nanotubes, Appl.
Phys. Lett. 101, 043113, 2012.

W. M. Jacobs, D. A. Nicholson, H. Zemer, A. N. Volkov, and L. V. Zhigilei,
Acoustic energy dissipation and thermalization in carbon nanotubes: Atomistic
modeling and mesoscopic description, Phys. Rev. B 86, 165414, 2012.

A. N. Volkov and A. H. Banna, Mesoscopic computational model of covalent
cross-links and mechanisms of load transfer in cross-linked carbon nanotube
films with continuous networks of bundles, Comp. Mater. Sci. 176, 109410, 2020.
