Multiscale Modeling Techniques in the Study of 2-Dimensional Materials under Ionizing Radiation

Abstract

Two-dimensional materials (2DMs)-based devices exhibit aerospace potential due to their superior properties. However, the operational reliability of 2DMs-based devices in space environments is significantly influenced by charged-particle radiation, necessitating rigorous ground-based radiation tolerance assessments. Current research on radiation effects in 2DMs is primarily experimental, yet such methodologies are inherently time-consuming, resource-intensive, and limited in throughput. To address these challenges, computational modeling and simulation techniques are increasingly being integrated with experimental characterization to accelerate materials design and unravel underlying physical mechanisms. This review systematically evaluates the state-of-the-art multiscale computational frameworks for 2DMs research, focusing on recent advancements, technical challenges, and emerging opportunities. A novel integrative approach is proposed, combining density functional theory, molecular dynamics, Monte Carlo, finite element analysis, and machine learning techniques. Particular emphasis is placed on addressing challenges in multiscale modeling, including accurate representation of complex phenomena across spatial and temporal scales under extreme environmental conditions. Conversely, opportunities for enhancing predictive capabilities are highlighted, with implications for expediting materials discovery in electronics, photonics, energy storage, catalysis, and nanomechanical systems. This comprehensive survey provides a strategic roadmap for future research directions in multiscale computational modeling of 2DMs, emphasizing interdisciplinary methodologies that bridge atomistic simulations with macroscale engineering applications. The insights presented herein aim to advance the development of radiation-hardened 2DMs-based devices for next-generation aerospace systems.