AI-Driven Acceleration of Nanomaterials Development: Advanced Computational Tools and Techniques

• Abstract: Nanomaterials, which are substances with sizes between 1 and 100 nm and a spherical surface area greater than 60m^2/〖cm〗^3 , are currently the focus of scientific investigation because of their exceptional characteristics and promise for revolutionary use in various disciplines. The rise of nanomaterials has been driven by the combined use of sophisticated computer tools, artificial intelligence (AI) methods, and nanoscale engineering, facilitating swift exploration and advancement. These technologies have demonstrated significant potential in tackling issues associated with the precise modeling and simulation of nanomaterials. Molecular dynamics (MD) simulations and quantum mechanical approaches, such as density functional theory (DFT), have played vital roles in this regard. In addition, artificial intelligence (AI) has transformed the fields of material discovery, process optimization, and the rapid screening of nanomaterials, expediting their transition from laboratory settings to real-world applications. However, there are still obstacles to overcome in the areas of toxicity assessment, evaluation of environmental impact, and the creation of AI models that can be easily understood. This review focuses on the notable advancements achieved in nanomaterial research using computational and AI methods. It also identifies the existing constraints and explores future avenues to promote interdisciplinary cooperation and responsible progress. The goal is to fully exploit the potential of nanomaterials for the betterment of society and the environment.

Mimona, Mobarak, M. H.*, J.M., Sony, Rakib, M.S., Imtiaz, I., Farzana, K. & Mehedi, H. (2024). AI-Driven Acceleration of Nanomaterials Development: Advanced Computational Tools and Techniques - Nano Life (Under revision)