TEHRAN (INIC)- Researchers at University of Tehran could demonstrate through nanocomputational methods that the strength of polymer nanocomposites is dependent to a great deal on the monomeric structure of the polymers.

Presence of a strong bond in the interfacial of carbon nanotube and the polymer is compulsory for an effective load transfer from polymer matrix to the nanotubes. This fact plays a key role in homogeneity and strength of polymer nanocomposites.

“Experimental investigation of interface between carbon nanotubes and polymers is of big challenges and a high precision relevant evaluation/measurement is not possible by the equipments at hand. However, hopefully, Molecular Dynamic Simulations can be efficiently applied in studies of mechanisms/behaviors of reinforced carbon nanotube-polymer composites," Amir Taqavi, a member of the research group, said to the news service of the INIC.

"Although such simulations do not provide calculation of nanocomposite bulk properties, they present a vivid image of the carbon nanotube-polymer interface," he added.

Noting that the molecular models of carbon nanotubes and polymers were developed based on their experimental structures initially," Taqavi reiterated, "Defining a proper potential function was very significant since it dominates the accuracy and precision of the results. Afterwards, dynamics and movements of the molecules were described through applying an appropriate motion algorithm. Finally, after reaching equilibrium, the simulation was let to continue for one nanosecond."

"The outputs of the simulation were combined with numerical computations to gain the desired results."

The main conclusion remark of this research is that the energy of interactions and as a result the bonding strength of carbon nanotube-polymer junction or in other words the strength of polymer nanocomposites is strongly affected by monomeric structure of the used polymers.

Results from such similar researches can be well used to predict and avoid probable excessive costs before actual syntheses.

Details of this research work are accessible in the Journal of Physical Chemistry B, volume 114, pages 5320-5326, 2010.