Multiscale computational modeling techniques in study and design of 2D materials: recent advances, challenges, and opportunities

Abstract This article provides an overview of recent advances, challenges, and opportunities in multiscale computational modeling techniques for study and design of two-dimensional (2D) materials. We discuss the role of computational modeling in understanding the structures and properties of 2D materials, followed by a review of various length-scale models aiding in their synthesis. We present an integration of multiscale computational techniques for study and design of 2D materials, including density functional theory, molecular dynamics, phase-field modeling, continuum-based molecular mechanics, and machine learning. The study focuses on recent advancements, challenges, and future prospects in modeling techniques tailored for emerging 2D materials. Key challenges include accurately capturing intricate behaviors across various scales and environments. Conversely, opportunities lie in enhancing predictive capabilities to accelerate materials discovery for applications spanning from electronics, photonics, energy storage, catalysis, and nanomechanical devices. Through this comprehensive review, our aim is to provide a roadmap for future research in multiscale computational modeling and simulation of 2D materials.