Recent developments in materials discovery and innovation: An exploration of mechanical, thermal, and tribological properties using molecular dynamics simulation.

Progress in data-driven materials design significantly accelerated the pace of discovering novel materials and provided a new direction to molecular simulations. The availability of large databases has increased the complexity of predicting new materials data using an accurate set of methods. In this article, an attempt has been made to discuss and highlight the recent developments in materials discovery and innovation. The fourth paradigm of scientific exploration has been discussed with three basic activities such as capture, curation, and analysis. Computer simulations are considered a major component that can contribute to the development of novel materials. Here, we have reviewed the research work and data published for mechanical, thermal, and tribological properties using the molecular dynamics simulation method for composite materials. The article is intended to provide an understanding of applications of atomics simulation techniques for composite materials and further use of the results for the prediction of new materials databases to reduce the materials discovery and commercialization time. [ABSTRACT FROM AUTHOR]