forked from lijiext/lammps
68 lines
3.1 KiB
Plaintext
68 lines
3.1 KiB
Plaintext
USER-MESONT is a LAMMPS package for simulation of nanomechanics of carbon
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nanotubes (CNTs). The model is based on a coarse-grained representation
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of CNTs as "flexible cylinders" consisting of a variable number of
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segments. Internal interactions within a CNT and the van der Waals
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interaction between the tubes are described by a mesoscopic force
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field designed and parameterized based on the results of atomic-level
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molecular dynamics simulations. The description of the force field
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is provided in the papers listed below.
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This folder contains a Fortran library implementing basic level functions
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describing stretching, bending, and intertube components of the CNT tubular
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potential model (TPM) mesoscopic force field.
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This library was created by Alexey N. Volkov, University of Alabama,
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avolkov1@ua.edu.
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--
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References:
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L. V. Zhigilei, C. Wei, and D. Srivastava, Mesoscopic model for dynamic
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simulations of carbon nanotubes, Phys. Rev. B 71, 165417, 2005.
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A. N. Volkov and L. V. Zhigilei, Structural stability of carbon nanotube
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films: The role of bending buckling, ACS Nano 4, 6187-6195, 2010.
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A. N. Volkov, K. R. Simov, and L. V. Zhigilei, Mesoscopic model for simulation
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of CNT-based materials, Proceedings of the ASME International Mechanical
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Engineering Congress and Exposition (IMECE2008), ASME paper IMECE2008-68021,
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2008.
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A. N. Volkov and L. V. Zhigilei, Mesoscopic interaction potential for carbon
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nanotubes of arbitrary length and orientation, J. Phys. Chem. C 114, 5513-5531,
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2010.
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B. K. Wittmaack, A. H. Banna, A. N. Volkov, L. V. Zhigilei, Mesoscopic
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modeling of structural self-organization of carbon nanotubes into vertically
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aligned networks of nanotube bundles, Carbon 130, 69-86, 2018.
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B. K. Wittmaack, A. N. Volkov, L. V. Zhigilei, Mesoscopic modeling of the
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uniaxial compression and recovery of vertically aligned carbon nanotube
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forests, Compos. Sci. Technol. 166, 66-85, 2018.
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B. K. Wittmaack, A. N. Volkov, L. V. Zhigilei, Phase transformation as the
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mechanism of mechanical deformation of vertically aligned carbon nanotube
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arrays: Insights from mesoscopic modeling, Carbon 143, 587-597, 2019.
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A. N. Volkov and L. V. Zhigilei, Scaling laws and mesoscopic modeling of
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thermal conductivity in carbon nanotube materials, Phys. Rev. Lett. 104,
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215902, 2010.
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A. N. Volkov, T. Shiga, D. Nicholson, J. Shiomi, and L. V. Zhigilei, Effect
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of bending buckling of carbon nanotubes on thermal conductivity of carbon
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nanotube materials, J. Appl. Phys. 111, 053501, 2012.
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A. N. Volkov and L. V. Zhigilei, Heat conduction in carbon nanotube materials:
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Strong effect of intrinsic thermal conductivity of carbon nanotubes, Appl.
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Phys. Lett. 101, 043113, 2012.
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W. M. Jacobs, D. A. Nicholson, H. Zemer, A. N. Volkov, and L. V. Zhigilei,
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Acoustic energy dissipation and thermalization in carbon nanotubes: Atomistic
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modeling and mesoscopic description, Phys. Rev. B 86, 165414, 2012.
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A. N. Volkov and A. H. Banna, Mesoscopic computational model of covalent
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cross-links and mechanisms of load transfer in cross-linked carbon nanotube
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films with continuous networks of bundles, Comp. Mater. Sci. 176, 109410, 2020.
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