Molecular dynamics simulation of semiconducting polymers

Since the 1980s, semiconducting polymers (SCPs) have become essential in applications such as flexible displays, thin-film transistors, and photovoltaic devices. As SCP structures continue to evolve, precise material design is increasingly important, highlighting the significance of modeling techniques like molecular dynamics (MD) simulations. Although MD methods for polymers were established in the 1960s, their application to SCP research was slower due to challenges such as adapting force-fields for predicting optoelectronic properties, equilibrating rigid, conjugated backbones, and analyzing electronic and optical properties through coupled MD and quantum chemistry calculations. Recent advancements have addressed these challenges, leading to effective methodologies for MD simulations of SCPs. This chapter provides a detailed guide to these methodologies, covering all steps from force-field construction to result validation and property calculations. It also highlights modern, high-throughput techniques for automating model generation, which are designed to keep pace with the rapid advancements in experimental research by accelerating the modeling process. Additionally, it addresses specific challenges such as modeling highly doped polymeric systems. This chapter serves as a practical resource for researchers applying MD simulations to this vibrant area of materials science.