Predictive modeling of dielectric properties in crosslinked polyphenylene oxide systems: Molecular dynamics simulations and experimental validation

In high‐frequency applications such as 5G‐6G communication, internet of things, automotive radar, and automated driver‐assistance systems, substrate materials excel as insulating layers owing to their superior dielectric properties. However, traditional methods for material development are often laborious and costly. To overcome these limitations, we employed molecular dynamics (MD) simulations to predict the dielectric properties of these materials at frequencies exceeding 107 Hz. Specifically, we selected thermosetting polyphenylene oxide (m‐PPO) as the resin matrix and combined it with three crosslinking agents, respectively: triallyl cyanurate, triallyl isocyanurate, and trimethylallyl isocyanurate. Our overarching goal is to provide comprehensive insights into the development and enhancement of materials critical for high‐frequency electronic devices. We anticipate that this methodology will be widely adopted for the development of advanced substrate materials across various applications, with the objective of effectively screening crosslinkers.Highlights Developed a simulation method to efficiently explore material scenarios for high‐frequency applications. Studied the dielectric properties of m‐PPO combined with three crosslinking agents at high frequencies. Successfully predicted dielectric properties using MD simulations.