The research presented in this dissertation pertains to the evaluation of stiffness of carbon nanotubes (CNTs) in a multiscale framework and modeling of the interfacial mechanical behavior in CNT-polymer nanocomposites. The goal is to study the mechanical behavior of CNTs and CNT-polymer interfaces at the atomic level, and utilize this information to develop predictive capabilities of material behavior at the macroscale. Stiffness of CNTs is analyzed through quantum mechanical (QM) calculations while the CNT-polymer interface is examined using molecular dynamics (MD) simulations. CNT-polymer-matrix composites exhibit promising properties as structural materials and constitutive models are sought to predict their macroscale behavior. The reliability of determining the homogenized response of such materials depends upon the ability to accurately capture the interfacial behavior between the nanotubes and the polymer matrix. In the proposed work, atomistic methods are be used to investigate the behavior of the interface by utilizing appropriately chosen atomistic representative volume elements (RVEs). Atomistic simulations are conducted on the RVEs to study mechanical separation with and without covalent functionalization between the polymeric matrix and two filler materials, namely graphite and a (12,0) Single Wall zig zag CNT. The information obtained from atomistic studies of separation is applicable for higher level length scale models as cohesive zone properties. The results of the present research have been correlated with available experimental data from characterization efforts.

With increasing climate change the automotive industry is facing increasing demands regarding emissions and environmental impact. To lower emissions and environmental impact the automotive industry strives to increase the efficiency of vehicles by for example reducing the weight. This can be achieved by the implementation of lightweight products made of composite materials where different materials must be joined. A key technology when producing lightweight products is adhesive joining. In an effort to expand the implementations of structural adhesives Volvo Buses wants to increase their knowledge about adhesive joining techniques. This thesis is done in collaboration with Volvo Buses and aims to increase the knowledge about numerical simulations of adhesively bonded joints. A numerical model of an adhesively bonded T-joint is presented where the adhesive layer is modelled using the Cohesive Zone Model. The experimental extraction of cohesive laws for adhesives is discussed and implemented as bi-linear traction-separation laws. Experiments of the T-joint for two different load cases are performed and compared to the results of the numerical simulations. The experimental results shows a similar force-displacement response as for the results of the numerical simulations. Although there were deviations in the maximum applied load and for one load case there were deviations in the behavior after the main load drop. The deviations between numerical and experimental results are believed to be due to inaccurate material properties for the adhesive, the use of insufficient bi-linear cohesive laws, the occurrence of a combination of adhesive and cohesive fractures during the experiments and dissimilar effective bonding surface areas in the numerical model and the physical specimens.