A reactive force field molecular dynamics study on the inception mechanism of titanium tetraisopropoxide (TTIP) conversion to titanium clusters

We performed ReaxFF reactive molecular dynamics simulations to investigate the inception mechanism of TTIP precursor droplet conversion Ti-containing clusters in 1000 K–2500 K with or without gaseous O2 molecules. A new Ti/C/H/O force field has been developed. Key intermediate titanium species and initial decomposition pathways are identified. The effects temperature, concentration high-temperature residence time on incipient investigated. Results suggest that high pyrolysis temperature does not necessarily promote formation clusters, due less stable TiO bonds at temperatures. Ti2OxCyHz appear earlier than TiO2 during pyrolysis, while forms much higher ambient O2. Decreasing boosts by facilitating condensation vapors. growth pattern is elucidated as bond TiOxCyHz followed continuous breakage CO release hydrocarbon moieties.