From Guesswork to Predictive Control: Decoding Metal-Organic Precursor Chemistry

Image caption:

Image: (a) Comparative illustration of commonly accepted and ReaxFF predicted additional TTIP decomposition mechanism. (b) ReaxFF predicted chemical reaction pathways for the TTIP thermolysis (c) Progression of byproduct formation over time during the thermal decomposition of TTIP. (d) Arrhenius plot of temperature dependent decomposition rate of TTIP.