Molecular dynamics (MD) and molecular mechanics (MM) methods have been used to investigate additive-polymer interfacial properties in single walled carbon nanotube (SWNT)-polyethylene and SWNT-polyacrylonitrile composites. Properties such as the interfacial shear stress and bonding energy are similar for the two composites. In contrast, functionalizing the SWNT with carboxylic acid groups leads to an increase in these properties, with a larger increase for the polar polyacrylonitrile composite. Increasing the percentage of carbon atoms that were functionalized from 1 to 5% also leads to an increase in the interfacial properties. In addition, the interfacial properties depend on the location of the functional groups on the SWNT wall.
CITATION STYLE
Haghighatpanah, S., Bohlén, M., & Bolton, K. (2014). Molecular level computational studies of polyethylene and polyacrylonitrile composites containing single walled carbon nanotubes: Effect of carboxylic acid functionalization on nanotube-polymer interfacial properties. Frontiers in Chemistry, 2(SEP). https://doi.org/10.3389/fchem.2014.00074
Mendeley helps you to discover research relevant for your work.