Investigation of adsorption of polymers on metallic nanowires: A molecular dynamics study

K Mirabbaszadeh and E Zaminpayma, APPLIED SURFACE SCIENCE, 261, 242-246 (2012).

DOI: 10.1016/j.apsusc.2012.07.152

Composite of polymer with a small content of strong material, such as carbon nanotube (CNT) and metallic nanowire (NW) has interesting mechanical, thermal, optical and electrical properties. For the first time, we used molecular dynamics simulations (MD) with polymer consistent force field (PCFF) to study adsorption of polymers involving Poly(3-hexythiophene) (P3HT) and Poly(2ethylhexyl)oxymethoxy-1,4-phenylene-1,2-ethenediyl (MEH-PPV) on metallic NW including silver and gold. The influence of main factors such as NW radius and temperature on the interfacial adhesion of NW- polymer and radius of gyration of polymers (R-g) were studied. We showed that the interaction energy decreases slowly with increasing temperature, thus the temperature influence is very weak. Our results showed that P3HT-Au has the strongest interaction energy, then MEH-PPV- Au, P3HT-Ag, and finally MEH-PPV-Ag. In addition, the interaction energy increased with increasing NW radius, thus the NW with large radius is the best type for reinforcement. We studied the influence of NW radius and temperature on the radius of gyration (R-g). We found that R-g oscillated slowly and no obvious trend was seen. In other words, NW radius and temperature had no influence on R-g value. We showed that the R-g value for P3HT was higher than MEH-PPV, thus P3HT expanded more than MEH-PPV on NW surface. (C) 2012 Published by Elsevier B.V.

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