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Figure 1. 

Experimental setup and product detection of D4 pyrolysis.

Figure 2. 

The initial geometric configuration of D4 pyrolysis for ReaxFF MD simulations.

Figure 3. 

Potential energy surface scans by ReaxFF simulations and DFT calculations with different bond lengths of (a) Si-C bonds, (b) Si-O bonds, and angles of (c) Si-O-Si bonds, and (d) Si-O-Si-O bonds. The relative energy is obtained by subtracting the initial molecular structure energy.

Figure 4. 

The detected results of hydrocarbons from D4 pyrolysis by gas chromatography, where (a) and (b) correspond to the temperatures of 803, and 843 K, respectively.

Figure 5. 

Pyrolysis pathways of a single D4 molecule at 2,000 K.

Figure 6. 

Energy evolution during a single D4 molecule pyrolysis at 2,000 K.

Figure 7. 

Evolution of D4 molecular number at the temperature of 1,500−2,600 K. The solid line represents data fitting.

Figure 8. 

Reaction rate constants of D4 pyrolysis at the temperatures of (a) 1,500−2,600 K by ReaxFF MD simulations, and (b) 1,058−2,600 K from the references.

Figure 9. 

Initial thermal decomposition paths of D4.

Figure 10. 

Evolution of CH₄ and CH₃ molecules number at different temperatures. (a) 1,500 K, (b) 1,800 K, (c) 2,200 K, and (d) 2,600 K.