As a trend in science, most practical experiments are now transformed to electronic signals in computers, namely computer simulation.
Dr. Moustafa Youssef, a post-doctoral researcher at MIT, fortunately had presented his researches about modeling and predicting materials’ behavior using atomistic simulation tools.
As a first thought, simulation is the virtual environment where ‘n’ molecules could react, toxic reactions could happen, and where you can apply your rules. Simulation encores different levels of analysis beginning from the electronic or quantum scale to much bigger dimensions scales. Nowadays, research is heading towards multi-scale simulation techniques, including Molecular Dynamics as one of them, achieving a closer look to complex behaviors as material strength, plastic deformation, fluid dynamics, etc…
After addressing the difference between Monte Carlo and Molecular Dynamics methods, two case studies were mentioned. The webinar was ended with two mutually related topics, namely- the impact of computational science on the different tracks of science and applications, and the methodology of becoming a computational material scientist.