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Comparative study of graphene-polypyrrole and borophene-polypyrrole composites: Molecular dynamics modeling approach

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dc.contributor.author Folorunso, Oladipo
dc.contributor.author Hamam, Y
dc.contributor.author Sadiku, R
dc.contributor.author Ray, Suprakas S
dc.contributor.author Adekoya, GJ
dc.date.accessioned 2021-06-08T15:40:13Z
dc.date.available 2021-06-08T15:40:13Z
dc.date.issued 2021
dc.identifier.citation Folorunso, O., Hamam, Y., Sadiku, R., Ray, S.S. & Adekoya, G. 2021. Comparative study of graphene-polypyrrole and borophene-polypyrrole composites: Molecular dynamics modeling approach. <i>Engineering Solid Mechanics, 9(3).</i> http://hdl.handle.net/10204/12023 en_ZA
dc.identifier.issn 2291-8752
dc.identifier.issn 2291-8744
dc.identifier.uri DOI: 10.5267/j.esm.2021.1.006
dc.identifier.uri http://hdl.handle.net/10204/12023
dc.description.abstract In the search for the solution to energy storage problems, this study investigates the interfacial energy interaction and temperature stability of the composites made of polypyrrole-graphene-borophene (PPy-Gr-Bon) by using molecular dynamics simulations. From the calculated thermodynamics and interfacial energies of the system, comparisons between the ternary and the binary-binary systems were made. The materials in the entity show a good degree of temperature stability to a dynamic process at 300, 350, 400, and 450 K. Moreso, at 300 K, the interaction energy of PPy-Gr, PPy-Bon, and PPy-Gr-Bon are: -5.621e3 kcal/mol, -26.094e3 kcal/mol, and -28.206e3 kcal/mol respectively. The temperature stability of the systems is in the order of: PPy-Gr-Bon > PPy-Bon > PPy-Gr. The effect of temperature on the interaction energy of the systems was also investigated. The ternary system showed higher stability as the temperature increased. In addition, the radial distribution function computed for the three systems revealed that there is a strong, but non-chemical bonding interaction between PPy-Gr-Bon, Bon-PPy, and Gr-PPy. By considering the excellent mechanical properties of PPy-Gr-Bon and the already established high electrical conductivity and chemical stability of Gr, Bon and PPy, their composite is therefore suggested to be considered for the manufacturing of electrochemical electrodes. en_US
dc.format Abstract en_US
dc.language.iso en en_US
dc.relation.uri http://growingscience.com/beta/esm/4784-comparative-study-of-graphene-polypyrrole-and-borophene-polypyrrole-composites-molecular-dynamics-modeling-approach.html en_US
dc.source Engineering Solid Mechanics, 9(3) en_US
dc.subject Borophene en_US
dc.subject Energy storage en_US
dc.subject Polypyrrole en_US
dc.subject Graphene en_US
dc.title Comparative study of graphene-polypyrrole and borophene-polypyrrole composites: Molecular dynamics modeling approach en_US
dc.type Article en_US
dc.description.pages 311-322 en_US
dc.description.note © 2021 Growing Science Ltd. All rights reserved. Due to copyright restrictions, the attached PDF file contains the abstract of the full-text item. For access to the full-text item, please consult the publisher's website: http://growingscience.com/beta/esm/4784-comparative-study-of-graphene-polypyrrole-and-borophene-polypyrrole-composites-molecular-dynamics-modeling-approach.html en_US
dc.description.cluster Advanced Agriculture and Food en_US
dc.description.impactarea Agro-Manufacturing en_US
dc.identifier.apacitation Folorunso, O., Hamam, Y., Sadiku, R., Ray, S. S., & Adekoya, G. (2021). Comparative study of graphene-polypyrrole and borophene-polypyrrole composites: Molecular dynamics modeling approach. <i>Engineering Solid Mechanics, 9(3)</i>, http://hdl.handle.net/10204/12023 en_ZA
dc.identifier.chicagocitation Folorunso, Oladipo, Y Hamam, R Sadiku, Suprakas S Ray, and GJ Adekoya "Comparative study of graphene-polypyrrole and borophene-polypyrrole composites: Molecular dynamics modeling approach." <i>Engineering Solid Mechanics, 9(3)</i> (2021) http://hdl.handle.net/10204/12023 en_ZA
dc.identifier.vancouvercitation Folorunso O, Hamam Y, Sadiku R, Ray SS, Adekoya G. Comparative study of graphene-polypyrrole and borophene-polypyrrole composites: Molecular dynamics modeling approach. Engineering Solid Mechanics, 9(3). 2021; http://hdl.handle.net/10204/12023. en_ZA
dc.identifier.ris TY - Article AU - Folorunso, Oladipo AU - Hamam, Y AU - Sadiku, R AU - Ray, Suprakas S AU - Adekoya, GJ AB - In the search for the solution to energy storage problems, this study investigates the interfacial energy interaction and temperature stability of the composites made of polypyrrole-graphene-borophene (PPy-Gr-Bon) by using molecular dynamics simulations. From the calculated thermodynamics and interfacial energies of the system, comparisons between the ternary and the binary-binary systems were made. The materials in the entity show a good degree of temperature stability to a dynamic process at 300, 350, 400, and 450 K. Moreso, at 300 K, the interaction energy of PPy-Gr, PPy-Bon, and PPy-Gr-Bon are: -5.621e3 kcal/mol, -26.094e3 kcal/mol, and -28.206e3 kcal/mol respectively. The temperature stability of the systems is in the order of: PPy-Gr-Bon > PPy-Bon > PPy-Gr. The effect of temperature on the interaction energy of the systems was also investigated. The ternary system showed higher stability as the temperature increased. In addition, the radial distribution function computed for the three systems revealed that there is a strong, but non-chemical bonding interaction between PPy-Gr-Bon, Bon-PPy, and Gr-PPy. By considering the excellent mechanical properties of PPy-Gr-Bon and the already established high electrical conductivity and chemical stability of Gr, Bon and PPy, their composite is therefore suggested to be considered for the manufacturing of electrochemical electrodes. DA - 2021 DB - ResearchSpace DP - CSIR J1 - Engineering Solid Mechanics, 9(3) KW - Borophene KW - Energy storage KW - Polypyrrole KW - Graphene LK - https://researchspace.csir.co.za PY - 2021 SM - 2291-8752 SM - 2291-8744 T1 - Comparative study of graphene-polypyrrole and borophene-polypyrrole composites: Molecular dynamics modeling approach TI - Comparative study of graphene-polypyrrole and borophene-polypyrrole composites: Molecular dynamics modeling approach UR - http://hdl.handle.net/10204/12023 ER - en_ZA
dc.identifier.worklist 24596 en_US


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