Hello

I am studying the modeling of carbon material by DPD method using Mesocite module.

I have consulted a paper demonstrating the DPD model of single wall carbon nanotubes

in order to construct carbon based DPD model, as following.

"A dissipative particle dynamics model of carbon nanotubes"

O. Liba, D. Kauzlaric, Z. R. Abrams, Y. Hanein, A. Greiner and J. G. Korvink, Mol. Simul., 2008, 34, 737-748.

(http://www.informaworld.com/smpp/content~db=all~content=a901627865~frm=titlelink)

They presented the elastic behaviour of the CNT model and the calibration of the force constants by virtual experiments.

  1. elongation for Hookian force constant (kh)

     In that virtual test, they measured the elongation of a tube which is stretched by applying a constant force on one end

     and keeping the other end static.

  2. bending deflection for angular force constant (ka)

     they measured the deflection of the centre of a tube which is clamped at both ends and pulled at its centre by a constant force.

So, they could calibrate the force constants, kh and ka, to obtain realistic elastic behaviour.

I want to calibrate the spring constant k for bond stretch and for angle bend for my DPD model of carbon materials.

Is there any way to test the elongation and bendng deflection for calibration in Mesocite?

Thank you, I'll be looking forward to your reply