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

Mahamat Bichara Abderaman; El-Hadji Oumar Gueye; Abdoulaye Ndiaye Dione; Alioune Aidara Diouf; Omar Faye; Aboubaker Chedikh Beye

doi:doi:10.11648/j.ijmsa.20180704.12

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

Mahamat Bichara Abderaman, El-Hadji Oumar Gueye, Abdoulaye Ndiaye Dione, Alioune Aidara Diouf, Omar Faye, Aboubaker Chedikh Beye

Published in International Journal of Materials Science and Applications (Volume 7, Issue 4)

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

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APA Style

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

Mahamat Bichara Abderaman

Department of Physics, Faculty of Science and Technics, Cheikh Anta Diop University, Dakar, Senegal
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
Aboubaker Chedikh Beye

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

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APA Style

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

Copy | Download

@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}
}

Copy | Download

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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