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A Molecular Dynamics Study on the Miscibility of Polyglycolide with Different Polymers

Received: 30 April 2018     Accepted: 31 May 2018     Published: 13 June 2018
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Abstract

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.

Published in International Journal of Materials Science and Applications (Volume 7, Issue 4)
DOI 10.11648/j.ijmsa.20180704.12
Page(s) 126-132
Creative Commons

This is an Open Access article, distributed under the terms of the Creative Commons Attribution 4.0 International License (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution and reproduction in any medium or format, provided the original work is properly cited.

Copyright

Copyright © The Author(s), 2018. Published by Science Publishing Group

Keywords

Polymers, Miscibility, Molecular Dynamics, Blends, Flory-Huggins Model, Forcite, Polyglycolide

References
[1] 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.
[2] 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.
[3] 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.
[4] 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.
[5] UTRACKI, Leszek A. Compatibilization of polymer blends. The Canadian journal of chemical Engineering, 2002, vol. 80, no 6, p. 1008-1016.
[6] Inger M. A., Emilio M., Borja C. Polymer, 51 (2010) 4431-4438.
[7] 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.
[8] Tiller A. R., Gorella B. Polymer, 35 (1994) 32–51.
[9] Choi P., Blom H. P., Kavassalis T. A., Rudin A. Macromolecules, 28 (1995) 82-47.
[10] Choi K., Jo W. H. Macromolecules, 31 (1998) 13-66.
[11] Lee S., Lee J. G., Lee H., Mumby S. Polymer, 40 (1999) 51-37.
[12] Hua Y., L. S., Qian H. J. Polymer, 45 (2004) 453-457.
[13] Jawalkar S. S., Aminabhavi T. M. Polymer, 47 (2006) 8061-8071.
[14] 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.
[15] 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.
[16] 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.
[17] K. F. Freed, J. Phys. A: Math. Theor., 1985, 18, 871.
[18] K. S. Schweizer and J. G. Curro, J. Chem. Phys., 1989, 91, 5059.
[19] C. F. Fan, B. D. Olafson. and M. Blanco, Macromolecules, 1992, 25, 3667-3676.
[20] Flory, Paul J. Principles of polymer chemistry. Cornell University Press, 1953.
[21] BLANCO, Mario. Molecular silverware. I. General solutions to excluded volume constrained problems. Journal of computational chemistry, 1991, vol. 12, no 2, p. 237.
[22] NAIR, Lakshmi S. et LAURENCIN, Cato T. Biodegradable polymers as biomaterials. Progress in polymer science, 2007, vol. 32, no 8-9, p. 762-798.
[23] 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.
[24] 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.
[25] 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.
[26] 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.
[27] 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.
[28] 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.
[29] 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.
[30] 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.
[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.
[32] 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.
Cite This Article
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    Mahamat Bichara Abderaman, El-Hadji Oumar Gueye, Abdoulaye Ndiaye Dione, Alioune Aidara Diouf, Omar Faye, et al. (2018). A Molecular Dynamics Study on the Miscibility of Polyglycolide with Different Polymers. International Journal of Materials Science and Applications, 7(4), 126-132. https://doi.org/10.11648/j.ijmsa.20180704.12

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    ACS Style

    Mahamat Bichara Abderaman; El-Hadji Oumar Gueye; Abdoulaye Ndiaye Dione; Alioune Aidara Diouf; Omar Faye, et al. A Molecular Dynamics Study on the Miscibility of Polyglycolide with Different Polymers. Int. J. Mater. Sci. Appl. 2018, 7(4), 126-132. doi: 10.11648/j.ijmsa.20180704.12

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    AMA Style

    Mahamat Bichara Abderaman, El-Hadji Oumar Gueye, Abdoulaye Ndiaye Dione, Alioune Aidara Diouf, Omar Faye, et al. A Molecular Dynamics Study on the Miscibility of Polyglycolide with Different Polymers. Int J Mater Sci Appl. 2018;7(4):126-132. doi: 10.11648/j.ijmsa.20180704.12

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  • @article{10.11648/j.ijmsa.20180704.12,
      author = {Mahamat Bichara Abderaman and El-Hadji Oumar Gueye and Abdoulaye Ndiaye Dione and Alioune Aidara Diouf and Omar Faye and Aboubaker Chedikh Beye},
      title = {A Molecular Dynamics Study on the Miscibility of Polyglycolide with Different Polymers},
      journal = {International Journal of Materials Science and Applications},
      volume = {7},
      number = {4},
      pages = {126-132},
      doi = {10.11648/j.ijmsa.20180704.12},
      url = {https://doi.org/10.11648/j.ijmsa.20180704.12},
      eprint = {https://article.sciencepublishinggroup.com/pdf/10.11648.j.ijmsa.20180704.12},
      abstract = {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.},
     year = {2018}
    }
    

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  • TY  - JOUR
    T1  - A Molecular Dynamics Study on the Miscibility of Polyglycolide with Different Polymers
    AU  - Mahamat Bichara Abderaman
    AU  - El-Hadji Oumar Gueye
    AU  - Abdoulaye Ndiaye Dione
    AU  - Alioune Aidara Diouf
    AU  - Omar Faye
    AU  - Aboubaker Chedikh Beye
    Y1  - 2018/06/13
    PY  - 2018
    N1  - https://doi.org/10.11648/j.ijmsa.20180704.12
    DO  - 10.11648/j.ijmsa.20180704.12
    T2  - International Journal of Materials Science and Applications
    JF  - International Journal of Materials Science and Applications
    JO  - International Journal of Materials Science and Applications
    SP  - 126
    EP  - 132
    PB  - Science Publishing Group
    SN  - 2327-2643
    UR  - https://doi.org/10.11648/j.ijmsa.20180704.12
    AB  - 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.
    VL  - 7
    IS  - 4
    ER  - 

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Author Information
  • Department of Physics, Faculty of Science and Technics, Cheikh Anta Diop University, Dakar, Senegal

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

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

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

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

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

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