Next-generation solar-cell technologies are being developed in order to mitigate the growing global energy crisis. Dye-sensitized solar cells (DSCs) are one such technology, and their transparent nature affords them niche applications as solar-powered electricity-generating windows. The innovation of so-called ‘smart windows’ has the staggering potential to entirely power buildings for energy-sustainable future cities. Yet, this innovation is being held up by a lack of suitable dyes that bind effectively to the surface of TiO2 nanoparticles, within a dye/TiO2 interfacial structure that comprises the DSC working electrode. This binding efficiency, which dictates the DSC photovoltaic performance, is governed by the nature of the dye structure, dye orientation, dye adsorption energy, and interdye separation with respect to this TiO2 surface. Since the binding process is very ephemeral (ps-fs timescale), molecular dynamics simulations present an ideal method by which to determine the evolutionary nature of this dye…TiO2 binding. This PhD project will apply molecular dynamics calculations to a series of organic dyes to study the nature of their adsorption processes onto TiO2 surfaces. By comparing and contrasting the results, one will be able to establish structure-function relationships that can guide the molecular design and engineering of a next-generation of dyes whose application in DSCs results in superior photovoltaic performance. The student will have the opportunity to work alongside experimentalists, as well as other computational scientists, in the Molecular Engineering group at the Cavendish Laboratory, to help relate their molecular dynamics results to experimental data.