Molecular dynamics evaluation of mechanical properties of carbon nanotubes with number of Stone-Wales defects

Mohit K. Sharma, A. Tomar, K.K. Saxena, M. Shukla

Research output: Contribution to conferenceOtherpeer-review


Molecular dynamics simulation has been carried out to study the mechanical properties of a 42.59 Å long armchair (6, 6), (8, 8), (10, 10), and (12, 12) single-walled carbon nanotubes (SWCNTs) with an increase number of Stone-Wales (SW) defects, by varying their relative position and orientation. Brenner bond order potential has been employed for energy minimization. In the present work, calculations of fundamental mechanical properties of SWCNTs were performed using molecular dynamics (MD) simulations via material studio by Accelrys Inc. Maximum percentage reduction of 7.5 % in Young's modulus and increase in potential energy which is also accountable to stabilize carbon nanotubes (CNT), observed as 26.8%. Strain amplitude 0.003 is employed and no of steps for each strain is 4. During the simulation 0.001 kcal/mol energy, 0.5 kcal/mol/Å force, maximum number of iteration 500 with Steepest Descent Algorithm has been used. The fluctuation of the total energy and temperature during the MD were also calculated. This simulation carries an optimized structure before calculating the Young's modulus. © 2011 IEEE.
Original languageUndefined/Unknown
Publication statusPublished - 2011

Bibliographical note

cited By 0; Conference of International Conference on Nanoscience, Engineering and Technology, ICONSET 2011 ; Conference Date: 28 November 2011 Through 30 November 2011; Conference Code:90729


  • armchair
  • Bond-order potential
  • Energy minimization
  • Molecular dynamics simulations
  • Number of iterations
  • Optimized structures
  • Relative positions
  • Steepest descent algorithm
  • Stone-Wales defects
  • Strain amplitude
  • Total energy
  • Young's Modulus
  • Armchair
  • Single-walled carbon nanotube (SWCNTs)
  • Young's Modulus, Carbon nanotubes
  • Defects
  • Elastic moduli
  • Elasticity
  • Nanoscience
  • Point defects
  • Single-walled carbon nanotubes (SWCN)
  • Carbon
  • Carbon nanotubes
  • Iterative methods
  • Mechanical properties
  • Molecular dynamics
  • Molecular orientation
  • Potential energy
  • Yarn, Molecular dynamics

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