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

I am pleased to share our latest open-access article, just published in #2DMaterials. 

This article provides a comprehensive overview of recent advances, challenges, and opportunities in multiscale computational modeling for the study and design of #2DMaterials. It systematically presents the development and integration of techniques such as DFT, MD, PF, continuum mechanics, and ML, highlighting their role in understanding structures, defects, and properties across scales. The review emphasizes the potential of leveraging recent algorithmic and supercomputing advancements to accelerate materials discovery in electronics, photonics, energy storage, and more. A roadmap for future research underscores the importance of integrating physics-based models with ML to design 2D materials with tailored functionalities.

M. Asle Zaeem, S. Thomas, S. Kavousi, N. Zhang, T. Mukhopadhyay, A. Mahata, Multiscale computational modeling techniques in study and design of 2D materials: recent advances, challenges, and opportunities, 2D Materials 11(4) (2024) 042004.

https://iopscience.iop.org/article/10.1088/2053-1583/ad63b6