Physical Sciences and Mathematics Commons^™

Modeling Of Argon Bombardment And Densification Of Low Temperature Organic Precursors Using Reactive Md Simulations And Machine Learning, Kwabena Asante-Boahen

MSU Graduate Theses

In this study, an important aspect of the synthesis process for a-BxC:Hy was systematically modeled by utilizing the Reactive Molecular Dynamics (MD) in modeling the argon bombardment from the orthocarborane molecules as the precursor. The MD simulations are used to assess the dynamics associated with the free radicals that result from the ion bombardment. By applying the Data Mining/Machine Learning analysis into the datasets generated from the large reactive MD simulations, I was able to identify and quality the kinetics of these radicals. Overall, this approach allows for a better understanding of the overall mechanism at the atomistic level of …