Molecular Dynamic Simulations on the Compatibility of PP/PA12 Blends

Abstract:

The compatibilities of polymer blends, Polypropylene (PP) and Polyamide12(PA12), was simulated by molecular dynamics (MD) simulations. Density, cohesive energy density (CED) ,and solubility parameters (δ) of pure substances and PP/PA12 blends were calculated by MD simulations with the COMPASS force field for the prediction of polymer blends compatibility . Results showed that PP/PA12 is not miscrible by comparing the difference in the solubility parameter value ( Δδ), radial distribution function value. The predictions agreed well with the experimental results. So it can be showed that MD simulation is a valid method to provide information on miscibility of polymer blends.

• Periodical: Applied Mechanics and Materials (Volumes 633-634)
• Pages: 270-273
• DOI: https://doi.org/10.4028/www.scientific.net/AMM.633-634.270
• Online since: September 2014
• Authors: Min Zhang*, Guo Fang Zhang, Yu Xi Jia
• Keywords: Blend Polymer, Compatibility, Molecular Dynamics Simulation, Solubility Parameter

References

[1] Jinghua Yin, Anna Zheng, Jing Sheng. etal. The reactive processes of the polymer, Science Press, Beijing, (2008).

[2] Martinez De Arenaza I, Meaurio E., Coto B. etal. Polymer Vol. 51(2012), p.4431.

[3] Ahmadi A, Freire J. J. Polymer, Vol. 50(2009), p.4973.

[4] Sun H. Journal of Physical Chemistry B, Vol. 38 (1998), p.7338.

[5] Hilderbrand J.H., Scott P.L. The Solubility of non-electrodytes, Reinhold Publishing Corp., New York, (1950).

[6] Mason J.A., Sperling L.H. Polymer blends and composites. New York Plenum Press, New York, (1976).

[7] Materials Studio 3. 0, Accelys Inc., San Diego, CA, (2004).

[8] Abou-Rachid H., Lussier L.S., Ringuette S. Propellants Explos. Pyrotech., Vol. 4(2008), p.301.

[9] Akten E.D., Mattice W.L. Macromolecules Vol. 34 (2001), p.3389.