International Journal of Materials Science and Applications

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

Received: Apr. 30, 2018    Accepted: May 31, 2018    Published: Jun. 13, 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.

DOI 10.11648/j.ijmsa.20180704.12
Published in International Journal of Materials Science and Applications ( Volume 7, Issue 4, July 2018 )
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), 2024. Published by Science Publishing Group

Keywords

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

References
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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://download.sciencepg.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; Departement of Chemical Engineering, Higher National Petroleum Institute of Mao, Mao, Chad

  • 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 Mechanical Engineering and College of Engineering, University of Saskatchewan, Saskatchewan, Canada

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

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