Nanomechanics of free form and water submerged single layer graphene sheet under axial tension by using molecular dynamics simulation

Abstract The mechanical characteristics of single layer graphene sheet are studied in this work via molecular dynamics simulation method. The effect of loading direction, size of the graphene sheet and vacancy defects in the form of slits on the mechanical performance is investigated by subjecting the graphene sheet to tensile loading at various temperatures. The findings show superior tensile characteristics of the graphene sheet loaded in zigzag direction when compared to that of the armchair direction. Furthermore, the sheet size considerably influences the mechanical characteristics of graphene under tensile loading. Our findings reveal that the temperature and the location and quantity of defects significantly impact the elastic properties of graphene. However, the variation in mechanical properties due to defects is less pronounced at higher temperatures. Additionally, we also carried out the tensile loading of graphene submerged in water for its potential applications in nano-level fluid flow. Though, the presence of surrounding water medium weakens the tensile properties, the duration of elastic limit is still exceptional that makes graphene an ideal material for applications in nano-fluidic and nano-biological devices.

[1]  Michael Levitt,et al.  Calibration and Testing of a Water Model for Simulation of the Molecular Dynamics of Proteins and Nucleic Acids in Solution , 1997 .

[2]  L. Verlet.  Computer "Experiments" on Classical Fluids. I. Thermodynamical Properties of Lennard-Jones Molecules , 1967 .

[3]  Jia-Lin Tsai,et al.  Characterizing mechanical properties of graphite using molecular dynamics simulation , 2009 .

[4]  K. M. Liew,et al.  On the study of elastic and plastic properties of multi-walled carbon nanotubes under axial tension using molecular dynamics simulation , 2004 .

[5]  N. Hu,et al.  Effect of defects on fracture strength of graphene sheets , 2012 .

[6]  Ted Belytschko,et al.  Coupled quantum mechanical/molecular mechanical modeling of the fracture of defective carbon nanotubes and graphene sheets , 2007 .

[7]  L. DiCarlo,et al.  Quantum Hall Effect in a Gate-Controlled p-n Junction of Graphene , 2007, Science.

[8]  Huijuan Zhao,et al.  Temperature and strain-rate dependent fracture strength of graphene , 2010 .

[9]  C. Wang,et al.  Buckling of defective carbon nanotubes , 2009 .

[10]  Chee How Wong,et al.  Elastic properties of imperfect single-walled carbon nanotubes under axial tension , 2010 .

[11]  N. Aluru,et al.  Size and chirality dependent elastic properties of graphene nanoribbons under uniaxial tension. , 2009, Nano letters.

[12]  K. M. Liew,et al.  Equilibrium configuration and continuum elastic properties of finite sized graphene , 2006 .

[13]  S. Xiao,et al.  Fracture of vacancy-defected carbon nanotubes and their embedded nanocomposites , 2006 .

[14]  Landman,et al.  Dynamical simulations of stress, strain, and finite deformations. , 1988, Physical review. B, Condensed matter.

[15]  Shaker A. Meguid,et al.  Nanomechanics of single and multiwalled carbon nanotubes , 2004 .

[16]  Narayana R Aluru,et al.  Water Transport through Ultrathin Graphene , 2010 .

[17]  Petros Koumoutsakos,et al.  On the Water−Carbon Interaction for Use in Molecular Dynamics Simulations of Graphite and Carbon Nanotubes , 2003 .

[18]  Hoover,et al.  Canonical dynamics: Equilibrium phase-space distributions. , 1985, Physical review. A, General physics.

[19]  A. M. van der Zande,et al.  Impermeable atomic membranes from graphene sheets. , 2008, Nano letters.

[20]  Andre K. Geim,et al.  Electric Field Effect in Atomically Thin Carbon Films , 2004, Science.

[21]  SUPARNA DUTTASINHA,et al.  Graphene: Status and Prospects , 2009, Science.

[22]  Zhonghua Ni,et al.  Anisotropic mechanical properties of graphene sheets from molecular dynamics , 2010 .

[23]  J. Kysar,et al.  Measurement of the Elastic Properties and Intrinsic Strength of Monolayer Graphene , 2008, Science.

[24]  S. Nosé.  A unified formulation of the constant temperature molecular dynamics methods , 1984 .

[25]  Jehoshua Bruck,et al.  Graphene-based atomic-scale switches. , 2008, Nano letters.

[26]  Francis W. Starr,et al.  Rapid Transport of Water via a Carbon Nanotube Syringe , 2010 .

[27]  P. Ming,et al.  Ab initio calculation of ideal strength and phonon instability of graphene under tension , 2007 .

[28]  Yuan Cheng,et al.  Mechanical properties of bilayer graphene sheets coupled by sp3 bonding , 2011 .

[29]  Daining Fang,et al.  Mechanical and thermal transport properties of graphene with defects , 2011 .

[30]  Donald W. Brenner,et al.  A second-generation reactive empirical bond order (REBO) potential energy expression for hydrocarbons , 2002 .

[31]  C. N. Lau,et al.  Superior thermal conductivity of single-layer graphene. , 2008, Nano letters.