caa a22 4500 605513414 CHVBK 20210128100700.0 cr unu---uuuuu 210128e20150501xx s 000 0 eng 10.1007/s00894-015-2665-6 doi (NATIONALLICENCE)springer-10.1007/s00894-015-2665-6 Interfacial adhesion between functionalized polyethylene surface and graphene via molecular dynamic simulation [Elektronische Daten] [S. Nikkhah, M. Moghbeli, S. Hashemianzadeh] In this study, interfacial adhesion between functionalized polyethylene (PE) surfaces and graphene were examined using molecular simulation. Various functional groups including amino, carboxy, hydroxy, cyano, isocyanato, oxo, and ethylamino were used to cover the PE surface with surface densities of 0.48, 1.30, and 4.84 groups per nm2. The interfacial adhesion between the modified PE surfaces and the graphene was quantified via calculation of work of separation (Wsep), the amount of the required work to separate two surfaces without occurring any relaxation and diffusion phenomena. Insertion of the functional groups on the PE surface decreased the amount of Wsep, except for the oxo, amino, and higher densities of the carboxy groups. Increasing the surface group density enhanced the adhesion due to decreasing the surface atomic roughness and increasing the atomic density at the interface. In addition, the effect of surface group rearrangement was investigated via calculation of the work of adhesion (Wadh) while sufficient time had been devoted to relax the interface. The surface reorganization during the relaxation process significantly enhanced adhesion due to eliminating the surface roughness and increasing the surface atomic density. Graphical Abstract Snapshots and adhesion energy-interfacial seperation plots of PE30NH /G while functionalized PE are coming toward the graphene surface Springer-Verlag Berlin Heidelberg, 2015 Adhesion nationallicence Functionalized polyethylene nationallicence Graphene nationallicence Molecular dynamic simulation nationallicence Nikkhah S. School of Chemical Engineering, Iran University of Science and Technology (IUST), Tehran 16846-13114, Iran aut Moghbeli M. School of Chemical Engineering, Iran University of Science and Technology (IUST), Tehran 16846-13114, Iran aut Hashemianzadeh S. Department of Chemistry, Iran University of Science and Technology (IUST), Tehran 16844-13114, Iran aut Journal of Molecular Modeling Springer Berlin Heidelberg 21/5(2015-05-01), 1-12 1610-2940 21:5<1 2015 21 894 https://doi.org/10.1007/s00894-015-2665-6 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/s00894-015-2665-6 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Nikkhah S. School of Chemical Engineering, Iran University of Science and Technology (IUST), Tehran 16846-13114, Iran aut NATIONALLICENCE 700 1- Moghbeli M. School of Chemical Engineering, Iran University of Science and Technology (IUST), Tehran 16846-13114, Iran aut NATIONALLICENCE 700 1- Hashemianzadeh S. Department of Chemistry, Iran University of Science and Technology (IUST), Tehran 16844-13114, Iran aut NATIONALLICENCE 773 0- Journal of Molecular Modeling Springer Berlin Heidelberg 21/5(2015-05-01), 1-12 1610-2940 21:5<1 2015 21 894