DescriptionIn recent years, structured nanomaterials have started to demonstrate their full potential in breakthrough technologies. However, in order to fulfill the expectations held for the field, it is necessary to carefully design these structures depending upon the targeted application. This tailoring process suggests that a feedback between theory and experiment could potentially allow us to obtain a structure as near optimum as possible. This thesis seeks to describe the theory and experiment needed to understand and control the interactions among nanoparticles to build a functional device for the efficient conversion of sunlight into energy. This thesis will discuss a simulation built from the existing theories explaining nanoparticle interactions and will present how its outcomes can be employed to describe real systems. The forces and dynamics of the nanoparticle system control the way their structure is formed. Thus, in order to understand and predict the formation of organized nanostructures, simulation of forces and dynamics and their corroboration with experimental results are necessary. These simulations will be extended to more complex systems, and the results will be used to provide a basis for the design of a specific nanoparticle structure, namely a linked linear chain. The envisioned application of the results achieved with the approach described is the design of a nanoparticle-based organic photovoltaic cell where linear chains of nanoparticles are tethered to the back of the device and then surrounded by a conducting polymer matrix to generate percolation pathways and improve light collection and scattering, and thus efficiency, of the device. To tether the chains in the cell, a foundation is needed to provide structure and control spacing. This foundation is designed and constructed by depositing gold nanoparticles on a substrate patterned using block-copolymer lithography to form a hexagonal array upon which the linear chains will be grown.