A Molecular Dynamics Study on the Miscibility of Polyglycolide with Different Polymers
International Journal of Materials Science and Applications
Volume 7, Issue 4, July 2018, Pages: 126-132
Received: Apr. 30, 2018;
Accepted: May 31, 2018;
Published: Jun. 13, 2018
Views 1401 Downloads 82
Mahamat Bichara Abderaman, Department of Physics, Faculty of Science and Technics, Cheikh Anta Diop University, Dakar, Senegal; Departement of Chemical Engineering, Higher National Petroleum Institute of Mao, Mao, Chad
El-Hadji Oumar Gueye, Department of Physics, Faculty of Science and Technics, Cheikh Anta Diop University, Dakar, Senegal
Abdoulaye Ndiaye Dione, Department of Physics, Faculty of Science and Technics, Cheikh Anta Diop University, Dakar, Senegal
Alioune Aidara Diouf, Department of Physics, Faculty of Science and Technics, Cheikh Anta Diop University, Dakar, Senegal
Omar Faye, Department of Physics, Faculty of Science and Technics, Cheikh Anta Diop University, Dakar, Senegal; Department of Mechanical Engineering and College of Engineering, University of Saskatchewan, Saskatchewan, Canada
Aboubaker Chedikh Beye, Department of Physics, Faculty of Science and Technics, Cheikh Anta Diop University, Dakar, Senegal
The miscibility of mixtures between polyglycolide and the following polymers: polyethylene, polystyrene, polyacrylonitrile and polylactide is studied by Molecular Dynamics Simulation using Forcite and Blends Modules. The simulations of the binary mixture for the evaluation of the energy is achieved in the framework of the Flory-Huggins model. The Flory-Huggins interaction parameter, the mixing energy and the phase diagrams are analyzed and found to be the main parameters and features controlling the miscibility process in the present computer simulations. The results of the simulation show that when the Flory-Huggins interaction parameter Chi to a value close to 1 of mixtures the polyglycolide / polylactide, polyglycolide / polyacrylonitrile, polyglycolide / polyethylene and polyglycolide / polystyrene are miscible at 50K, 230K, 238K and 378K respectively. The commonly-accepted miscibility criteria of the binary namely mixing when Chi is negative or positive but small and non-miscibility when Chi is positive and higher than 1 is used in the present analysis. This led to the evaluation of a mixing energy of 1.5kcal/mole. The phase diagrams of all the binary mixtures are similar and present one critical point. The miscibility of the binary mixtures at that critical point corresponds to an optimal mole fraction of 0.5 but for different temperature for each binary mixture. In fine, the polyglycolide is miscible with polylactide for all the temperature range and above 378K for polyacrylonitrile, polyethylene and polystyrene. The results obtained are in agreement with those found in the literature.
Mahamat Bichara Abderaman,
El-Hadji Oumar Gueye,
Abdoulaye Ndiaye Dione,
Alioune Aidara Diouf,
Aboubaker Chedikh Beye,
A Molecular Dynamics Study on the Miscibility of Polyglycolide with Different Polymers, International Journal of Materials Science and Applications.
Vol. 7, No. 4,
2018, pp. 126-132.
Sihama Essa Salih, Jawad Kadhum Oleiwi, Rawaa Adnan Abdle Ameer. Evaluation of Addition ABS and EPDM Effect on the Mechanical Properties of Ternary Polymer Blends. International Journal of Materials Science and Applications. Vol. 4, No. 1, 2015, pp. 39-46.
RIYAD, Yasser M., NAUMOV, Sergej, GRIEBEL, Jan, et al. Optical switching of azophenol derivatives in solution and in polymer thin films: The role of chemical substitution and environment. Am. J. Nano Res. Appl, 2014, vol. 2, p. 39-52.
Sechin Chang, Brian Condon, Elena Graves, Jade Smith. Anti-Flammable Properties of Cotton Fabrics Using Eco Friendly Inorganic Materials by Layering Self-Assisted Processing. International Journal of Materials Science and Applications Vol. 7, No. 4, 2018, pp. 115-125.
Md. Shariful Islam, Mitsugu Todo. Improved Mechanical Properties of PVA-Chitosan Polymeric Porous Scaffolds for Tissue Engineering. American Journal of Clinical and Experimental Medicine. Vol. 3, No. 5, 2015, pp. 268-274.
UTRACKI, Leszek A. Compatibilization of polymer blends. The Canadian journal of chemical Engineering, 2002, vol. 80, no 6, p. 1008-1016.
Inger M. A., Emilio M., Borja C. Polymer, 51 (2010) 4431-4438.
SINGH, Y. P. and SINGH, R. P. Compatibility studies on solutions of polymer blends by viscometric and ultrasonic. European Polymer Journal, 1983, vol. 19, no 6, p. 535-541.
Tiller A. R., Gorella B. Polymer, 35 (1994) 32–51.
Choi P., Blom H. P., Kavassalis T. A., Rudin A. Macromolecules, 28 (1995) 82-47.
Choi K., Jo W. H. Macromolecules, 31 (1998) 13-66.
Lee S., Lee J. G., Lee H., Mumby S. Polymer, 40 (1999) 51-37.
Hua Y., L. S., Qian H. J. Polymer, 45 (2004) 453-457.
Jawalkar S. S., Aminabhavi T. M. Polymer, 47 (2006) 8061-8071.
DE ARENAZA, Inger Martinez, MEAURIO, Emilio, COTO, Borja, and al. Molecular dynamics modelling for the analysis and prediction of miscibility in polylactide/polyvinilphenol blends. Polymer, 2010, vol. 51, no 19, p. 4431-4438.
FU, Yizheng, LIAO, Liqiong, LAN, Yanhua, and al. Molecular dynamics and mesoscopic dynamics simulations for prediction of miscibility in polypropylene/polyamide-11 blends. Journal of Molecular Structure, 2012, vol. 1012, p. 113-118.
FU, Yizheng, LIAO, Liqiong, YANG, Luxia, and al. Molecular dynamics and dissipative particle dynamics simulations for prediction of miscibility in polyethylene terephthalate/polylactide blends. Molecular simulation, 2013, vol. 39, no 5, p. 415-422.
K. F. Freed, J. Phys. A: Math. Theor., 1985, 18, 871.
K. S. Schweizer and J. G. Curro, J. Chem. Phys., 1989, 91, 5059.
C. F. Fan, B. D. Olafson. and M. Blanco, Macromolecules, 1992, 25, 3667-3676.
Flory, Paul J. Principles of polymer chemistry. Cornell University Press, 1953.
BLANCO, Mario. Molecular silverware. I. General solutions to excluded volume constrained problems. Journal of computational chemistry, 1991, vol. 12, no 2, p. 237.
NAIR, Lakshmi S. et LAURENCIN, Cato T. Biodegradable polymers as biomaterials. Progress in polymer science, 2007, vol. 32, no 8-9, p. 762-798.
YANG, Hua, ZE-SHENG, Li, QIAN, Hu- jun, et al. Molecular dynamics simulation studies of binary blend miscibility of poly (3-hydroxybutyrate) and poly (ethylene oxide). Polymer, 2004, vol. 45, no 2, p. 453-457.
LUO, Zhonglin et JIANG, Jianwen. Molecular dynamics and dissipative particle dynamics simulations for the miscibility of poly (ethylene oxide)/poly (vinyl chloride) blends. Polymer, 2010, vol. 51, no 1, p. 291-299.
RAKKAPAO, Natthida et VAO-SOONGNERN, Visit. Molecular simulation and experimental studies of the miscibility of chitosan/poly (ethylene oxide) blends. Journal of Polymer Research, 2014, vol. 21, no 12, p. 606.
WANG, Yan, REN, Jia Wei, ZHANG, Can Yang, et al. Compatibility studies between an amphiphilic pH- sensitive polymer and hydrophobic drug using multiscale simulations. RSC Advances, 2016, vol. 6, no 103, p. 101323-101333.
TAKHULEE, Adisak, TAKAHASHI, Yoshiaki, et VAO-SOONGNERN, Visit. Molecular simulation and experimental studies of the miscibility of polylactic acid/polyethylene glycol blends. Journal of Polymer Research, 2017, vol. 24, no 1, p. 8.
TAKHULEE, Adisak, TAKAHASHI, Yoshiaki, et VAO-SOONGNERN, Visit. Molecular simulation and xperimental studies of the miscibility of PLA/PLAx-PEGy-PLAx blends. Journal of Polymer Research, 2017, vol. 24, no 11, p. 178.
WU, Hui et XIN, Yong. Molecular dynamics and MesoDyn simulations for the miscibility of polyvinyl alcohol/polyvinyl pyrrolidone blends. Plastics, Rubber and Composites, 2017, vol. 46, no 2, p. 69-76.
AMINI, M., MOBLI, M., KHALILI, M., et al. Assessment of Compatibility in Polypropylene/Poly(lactic acid)/Ethylene vinyl alcohol Ternary Blends: Relating Experiments and Molecular Dynamics Simulation Results. Journal of Macromolecular Science, Part B, 2018, no just-accepted, p. 1-31.
Mayo, S. L., Olafson, B. D., Goddard, W. A., 1990. III DREIDING: A generic forcefield for molecular simulations. Journal of Physical Chemistry 94, 8897–8909.
LI, Fei-Zhou, LU, Zhen-Lin, and TIAN, Dong-Ping. A Combined Experimental and Molecular Dynamics Simulation Study on the Miscibility of Eucommia Ulmoides Gum with Several Rubbers. Polymers & Polymer Composites, 2017, vol. 25, no 1, p. 87.