Record number :
Title of article :
Young’s moduli of functionalized single-wall carbon nanotubes under tensile loading
Author/Authors :
Y.D. Kuang، نويسنده , , X.Q. He، نويسنده ,
Issue Information :
روزنامه با شماره پیاپی سال 2009
Pages :
From page :
To page :
Abstract :
This paper quantitatively investigates the effect of chemical functionalization on the axial Young’s moduli of single-walled carbon nanotubes (SWCNTs) based on molecular mechanics (MM) simulation, in which the COMPASS force field is used to model the interatomic interactions in a nonfunctionalized nanotube or a functionalized nanotube grafted with vinyl groups. We obtain the axial Young’s moduli of both functionalized and nonfunctionalized SWCNTs. The influences of the number and distribution density of the sp3-hybridized carbon atoms and the radius and chirality of the SWCNTs on Young’s moduli are studied. The results indicate that Young’s moduli depend strongly on the chirality of the SWCNTs and the distribution density of the sp3-hybridized carbon atoms. A 37.50% content of sp3-hybridized carbon atoms may degrade Young’s modulus by up to 33.36%. In addition, MM simulations show that the functionalization of SWCNTs results in a decrease of Young’s moduli of the corresponding SWCNT/polyethylene composites.
Keywords :
C. Molecular mechanics , E. Functionalization , B. Young’s moduli , A. Carbon nanotubes , A. SWCNT/polyethylene composites
Journal title :
Serial Year :
Link To Document :