Table 1 Parameters of the simulated CF3SO2F/CO2 systems

From: Probing the thermal decomposition mechanism of CF3SO2F by deep learning molecular dynamics

No

P

mixing ratio

CF3SO2F

CO2

number of atoms

Density (g/cm3)

box length/Ã…

1

0.1 MPa

0.20

500

2000

10000

0.002681

466.6134

2

0.1 MPa

0.14

500

3071

13213

0.002417

525.5068

3

0.1 MPa

0.12

500

3667

15001

0.002328

553.2428

4

0.3 MPa

0.12

500

3667

15001

0.006985

383.5971

5

0.5 MPa

0.12

500

3667

15001

0.011642

323.5384

6

0.1 MPa

0.14

583

3584

15416

0.002681

553.2428

7

0.1 MPa

0.20

833

3334

16666

0.002417

553.2428

  1. The pressure listed is the initial ideal gas pressure calculated from the given number of molecules in the simulation cell at 300 K.
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