A Molecular Dynamics Simulation Study on the Miscibility of Polyglycolide with Polyacrylonitrile

Mahamat Bichara Abderaman^{1, 2,} , Kharouna Talla¹, El-Hadji Oumar Gueye¹, Abdoulaye Ndiaye Dione¹, Omar Faye^{1, 3} and Aboubaker Chedikh Beye¹

¹Department of Physics, Faculty of Science and Technics, Cheikh Anta Diop University, Dakar, Senegal

²Departement of Chemical Engineering, Higher National Petroleum Institute Of Mao, Mao, Chad

³Department of Mechanical Engineering and College of Engineering, University of Saskatchewan, Saskatchewan, Canada

Cite this paper:
Mahamat Bichara Abderaman, Kharouna Talla, El-Hadji Oumar Gueye, Abdoulaye Ndiaye Dione, Omar Faye and Aboubaker Chedikh Beye. A Molecular Dynamics Simulation Study on the Miscibility of Polyglycolide with Polyacrylonitrile. Journal of Polymer and Biopolymer Physics Chemistry. 2018; 6(1):31-38. doi: 10.12691/jpbpc-6-1-4

Abstract

Atomistic molecular dynamics and mesoscopic dynamics simulations are used to study the miscibility of polyglycolide (PGA) blended with polyacrylonitrile (PAN). Seven PGA/PAN blends (with weight ratios of 90/10, 80/20, 70/30, 60/40 and 50/50), as well as pure PGA and PAN, are examined. The Flory Huggins parameters, phase diagrams, radial distribution function, free energy, and order parameters are computed for different blends using atomistic simulations to predict blend miscibility. The simulation results show that the PGA/PAN blends have good miscibility for all the weight ratios investigated. This is further supported by the morphologies of PGA/PAN blends. The phase separation kinetics of PGA/PAN blends is then examined using density profiles calculated from the Mesodyn approach to examine the mesoscopic morphology of the blends. The results strengthen the conclusion that the blends can be miscible in the above-mentioned range of ratios, in agreement with those found in the literature.

Keywords:
polyglycolide polyacrylonitrile miscibility molecular dynamics blend

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