1. CH4 thermal decomposition
Motivation : Generates carbon and hydrogen from natural gas without generating carbon dioxide
1170 – 1620 K in atmospheric pressure
Aim for this research :
Using a resonant microwave as a catalyst to produce carbon and hydrogen at a slightly lower temperature
Method : BO molecular dynamics

2. Pressure vs cell volume
Slightly larger than atmospheric pressure
In cubic cell I put 8 of metanes uniformly. Change only cell size and calculate pressure of that structure.

3. Around atmospheric pressure, result of BO molecular dynamics
Radial distribution function
Shortest H-H length as time
8 angstrom

4. Pressure vs cell volume
Very compressed one
In cubic cell I put 8 of metanes uniformly. Change only cell size and calculate pressure of that structure.

5. High compressed pressure, result of BO molecular dynamics
H-H bond length
C-H bond length
4.1 angstrom
By high pressure, K generates H2 very well during 20ps.
At high temperature above 1200K, molecular states would be amorphous.
We will see same effect with resonant frequency of light of methane

6. High compressed pressure and resonant frequency of light result of BO molecular dynamics
4.1 angstrom
Give 1200K and same frequency, but magnitude is different.
E= a.u. is 51meV/Å
a.u. show better performance than other magnitude.

7. Compare whether resonant frequency or not
DFT molecular dynamics only temperature
DFT molecular dynamics vibration frequency

8. For the next,
Compare low temperature with resonant frequency and high temperature.
How to see effect under atmospheric pressure.