Table 1 Model systems for SCWG simulation of POM in ReaxFF MD.
From: Molecular insights into supercritical water gasification process of polyoxymethylene plastics
System | POM (molecules) | Water (molecules) | No. of atoms | Box length (Å) |
|---|---|---|---|---|
1 | 5 (40%) | 500 (60%) | 2310 | 50.00 |
2 | 5 (27%) | 900 (73%) | 3510 | 57.03 |
3 | 5 (23%) | 1100 (77%) | 4110 | 60.00 |
4 | 5 (18%) | 1500 (82%) | 5310 | 65.09 |
