Atomistic modeling under external stimuli: from molecular systems to complex materials

This study explores the effects of external stimuli such as proton irradiation, dielectric environments, and external pressure on materials using atomistic modeling approaches. The research is motivated by the design of a space-based electronic device intended for use in extreme environments, such as interplanetary space or the Martian surface. Through computational modeling, the study examines how materials respond to these external stimuli. Notably, a novel molecular dynamics (MD) method for modeling the projected range of protons in matter is introduced. The study also investigates the influence of dielectric environments on the energy gap of organic semiconductors and assesses how pressure affects the structural properties of molecular crystals. Overall, the findings provide insights into the fundamental mechanisms governing material behavior under external stimuli and may contribute to the design of advanced materials suited for extreme environments.