Materials and Molecular Modeling, Imaging, Informatics and Integration (M3I3)

 M3I3 is an algorithm to perform a reverse engineering of future materials. Fast followers usually copy the first movers’ products by reverse engineering them. For example, in case of the state-of-the-art battery products, the competitors dissect them into pieces and analyze the structure and composition of each part such as cathode, anode, electrolyte and separator. This so called “reverse engineering” is the cheapest way to catch up with the forefront runners in the ever-expanding competing world. For the front-runners, they also need a way to defend themselves and aggressively keep the distance from their competitors, and that’s why they invest a huge amount of resources into research and development of new materials, devices, systems and platforms, and file patents all over the world. M3I3 provides a means to achieve this goal effectively by mimicking “reverse engineering” strategy with a higher level of creativity. M3I3 reverse engineers future materials of interest with superior performance and reliability as well as with minimum cost and environmental impact. How is this possible? Reverse engineering starts from analyzing the structure and composition of the cutting-edge materials or products. Once we determine the performance of our targeted future materials, we need to know the candidate structure and composition of the future materials. This knowledge can only be available if we know the structure-property or the property-structure relationship of all materials and molecules at all scales. High-quality multi-scale and multi-dimensional experimental data will the key to the success of our approach. But there are critical challenges such as collecting and analyzing those data with consistency. We hope to address those challenges during the workshop and form a clearer idea for our future direction.