caa a22 4500 605511667 CHVBK 20210128100652.0 cr unu---uuuuu 210128e20151201xx s 000 0 eng 10.1007/s00894-015-2858-z doi (NATIONALLICENCE)springer-10.1007/s00894-015-2858-z Investigation of the adsorption of polymer chains on amine-functionalized double-walled carbon nanotubes [Elektronische Daten] [R. Ansari, S. Ajori, S. Rouhi] Molecular dynamics (MD) simulations were used to study the adsorption of different polymer chains on functionalized double-walled carbon nanotubes (DWCNTs). The nanotubes were functionalized with two different amines: NH2 (a small amine) and CH2-NH2 (a large amine). Considering three different polymer chains, all with the same number of atoms, the effect of polymer type on the polymer-nanotube interaction was studied. In general, it was found that covalent functionalization considerably improved the polymer-DWCNT interaction. By comparing the results obtained with different polymer chains, it was observed that, unlike polyethylene and polyketone, poly(styrene sulfonate) only weakly interacts with the functionalized DWCNTs. Accordingly, the smallest radius of gyration was obtained with adsorbed poly(styrene sulfonate). It was also observed that the DWCNTs functionalized with the large amine presented more stable interactions with polyketone and poly(styrene sulfonate) than with polyethylene, whereas the DWCNTs functionalized with the small amine showed better interfacial noncovalent bonding with polyethylene. Springer-Verlag Berlin Heidelberg, 2015 Functionalized double-walled carbon nanotubes nationallicence Amine nationallicence Polymer chains nationallicence Adsorption nationallicence Ansari R. Department of Mechanical Engineering, University of Guilan, P.O. Box 3756, Rasht, Iran aut Ajori S. Department of Mechanical Engineering, University of Guilan, P.O. Box 3756, Rasht, Iran aut Rouhi S. Young Researchers Club, Langroud Branch, Islamic Azad University, Langroud, Guilan, Iran aut Journal of Molecular Modeling Springer Berlin Heidelberg 21/12(2015-12-01), 1-11 1610-2940 21:12<1 2015 21 894 https://doi.org/10.1007/s00894-015-2858-z text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s00894-015-2858-z text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Ansari R. Department of Mechanical Engineering, University of Guilan, P.O. Box 3756, Rasht, Iran aut NATIONALLICENCE 700 1- Ajori S. Department of Mechanical Engineering, University of Guilan, P.O. Box 3756, Rasht, Iran aut NATIONALLICENCE 700 1- Rouhi S. Young Researchers Club, Langroud Branch, Islamic Azad University, Langroud, Guilan, Iran aut NATIONALLICENCE 773 0- Journal of Molecular Modeling Springer Berlin Heidelberg 21/12(2015-12-01), 1-11 1610-2940 21:12<1 2015 21 894