Organic semiconductors are key materials in a wide range of emerging and established technologies, including flexible electronics, thermoelectrics, sensors, actuators, and bioelectronic devices. Their properties can be tuned through controlled doping, where molecular or ionic species are introduced to modify charge carrier concentration and transport behavior. Despite significant progress, many fundamental aspects of the doping process in organic semiconductors remain insufficiently understood—particularly how dopants interact with host polymers at the molecular level, how they diffuse, and how their presence modifies local and mesoscale morphology. These structural features play a critical role in determining device stability, efficiency, and operational lifetime. In this project, we aim to use molecular dynamics (MD) simulations to investigate the relationship between polymer morphology, dopant identity, and the resulting structural and dynamical properties of doped organic semiconductor systems. The computational effort will enable us to (i) quantify dopant distribution and mobility, (ii) analyze polymer chain packing and morphology, and (iii) determine how dopant identity influences film density. The computational tasks involve large-scale molecular dynamics simulations with system sizes in the order of hundreds of thousands of atoms, and simulation times of several hundreds of nanoseconds. The presented project is funded by the Knut och Alice Wallenberg Foundation and the computational time is intended for an ongoing collaboration project between theory and experimental research groups at the Laboratory of Organic Electronics, Linköping University and Chalmers University of Technology.