Open AccessComparative study of graphene-polypyrrole and borophene-polypyrrole composites: molecular dynamics modeling approach
Author(s) -
Oladipo Folorunso,
Yskandar Hamam,
Rotimi Sadiku,
Suprakas Sinha Ray,
Gbolahan Joseph Adekoya
Publication year - 2021
Publication title -
engineering solid mechanics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.528
H-Index - 17
eISSN - 2291-8752
pISSN - 2291-8744
DOI - 10.5267/j.esm.2021.1.006
Subject(s) - polypyrrole , graphene , materials science , ternary operation , molecular dynamics , composite material , ternary numeral system , composite number , electrochemistry , thermodynamics , electrode , computational chemistry , nanotechnology , polymer , chemistry , polymerization , physics , computer science , programming language
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.