TY - JOUR
T1 - Stacking interactions of poly para-phenylene vinylene oligomers with graphene and single-walled carbon nanotubes
T2 - A molecular dynamics approach
AU - Dagadu, Nii Amah
AU - Ajori, Shahram
AU - Bensah, Yaw Delali
AU - Kan-Dapaah, Kwabena
AU - Armah, Stephen Kofi
AU - Onwona-Agyeman, Boateng
AU - Yaya, Abu
N1 - Publisher Copyright:
© 2020 by the authors. Licensee MDPI, Basel, Switzerland.
PY - 2020/10
Y1 - 2020/10
N2 - This study is meant to address the understanding of the interactions between poly para-phenylene vinylene (PPV) oligomers, graphene and single-walled carbon nanotubes (SWCNT). To this end, the binding energies of the PPV oligomers with graphene and SWCNTs were investigated. Calculations are performed and the parameters related to van der Waal vdW interactions are discussed to achieve and confirm the crystallization of oligomers of PPV into herringbone (HB) structure arrangement, which is known to be the most stable conformation at 300 K. Finally, the interfacial interactions between crystal PPV, graphene and SWCNT are carried out. According to the results, the intramolecular potential energies of PPV chains are found to increase linearly with each extending PPV monomer unit by approximately 50 kcal/mol. Moreover, the interfacial interaction properties analysis using radial distribution functions (RDFs) for PPV-graphene and PPV-SWCNT show significant disordering of the arrangement of molecules, which is more pronounced for PPV-SWCNT than that in PPV-graphene. The radius of gyration (Rg) profiles show a net decrease of ∼ −0.8, for PPV-graphene with different surface coverage, and, a net increase of ∼ +0.6, for PPV-SWCNT; meaning that, the binding between PPV-graphene is much stronger than with PPV-SWCNT.
AB - This study is meant to address the understanding of the interactions between poly para-phenylene vinylene (PPV) oligomers, graphene and single-walled carbon nanotubes (SWCNT). To this end, the binding energies of the PPV oligomers with graphene and SWCNTs were investigated. Calculations are performed and the parameters related to van der Waal vdW interactions are discussed to achieve and confirm the crystallization of oligomers of PPV into herringbone (HB) structure arrangement, which is known to be the most stable conformation at 300 K. Finally, the interfacial interactions between crystal PPV, graphene and SWCNT are carried out. According to the results, the intramolecular potential energies of PPV chains are found to increase linearly with each extending PPV monomer unit by approximately 50 kcal/mol. Moreover, the interfacial interaction properties analysis using radial distribution functions (RDFs) for PPV-graphene and PPV-SWCNT show significant disordering of the arrangement of molecules, which is more pronounced for PPV-SWCNT than that in PPV-graphene. The radius of gyration (Rg) profiles show a net decrease of ∼ −0.8, for PPV-graphene with different surface coverage, and, a net increase of ∼ +0.6, for PPV-SWCNT; meaning that, the binding between PPV-graphene is much stronger than with PPV-SWCNT.
KW - Carbon nanotube
KW - Graphene
KW - Interfacial interaction
KW - Poly para-phenylene vinylene (PPV) oligomers
UR - http://www.scopus.com/inward/record.url?scp=85093646712&partnerID=8YFLogxK
U2 - 10.3390/molecules25204812
DO - 10.3390/molecules25204812
M3 - Article
C2 - 33092029
AN - SCOPUS:85093646712
SN - 1420-3049
VL - 25
JO - Molecules
JF - Molecules
IS - 20
M1 - 4812
ER -