Prediction of GlassTransition Temperatures for OrganicElectronic Materials

Abstract The glass transition temperature (Tg) is a critical descriptor governing the morphological stability, emitter orientation, and interfacial integrity of amorphous thin films in organic electronics. However, experimental Tg measurements suffer from high resource costs and interlaboratory variability, while machine learning models are bottlenecked by scarce, noisy data sets. Here, we establish a physics-based atomistic molecular dynamics (MD) protocol to predict the Tg of 160 diverse organic electronic materials. To study computational throughput and predictive accuracy, we systematically benchmarked nine configurations spanning system sizes (5,000, 10,000, and 15,000 atoms) and cooling step relaxation times (5, 10, and 15 ns). Extracted via an automated, bias-free hyperbolic fitting scheme, our preferred standalone workflow (15,000 atoms, 15 ns) yields a correlation of R2 = 0.89 and a mean absolute error (MAE) of 10.9 K relative to experiment. Structural descriptor analysis confirms that accuracy remains uniform regardless of molecular weight or heteroatom density, establishing this transferable workflow as a digital sieve to accelerate the discovery of next-generation organic electronics.