Supercritical water gasification is a promising technology in dealing with the degradation of hazardous waste, such as oily sludge, accompanied by the production of fuel gases. To evaluate the mechanism of Fe₂O₃ catalyst and the migration pathways of heteroatoms and to investigate the systems during the process, reactive force field molecular dynamics simulations are adopted. In terms of the catalytic mechanisms of Fe₂O₃, the surface lattice oxygen is consumed by small carbon fragments to produce CO and CO₂, improving the catalytic performance of the cluster due to more unsaturated coordination Fe sites exposed. Lattice oxygen combines with •H radicals to form water molecules, improving the catalytic performance. Furthermore, the pathway of asphaltene degradation was revealed at an atomic level, as well as products. Moreover, the adsorption of hydroxyl radical on the S atom caused breakage of the two C-S bonds in turn, forming •HSO intermediate, so that the organic S element was fixed into the inorganic liquid phase. The heteroatom O was removed under the effects of supercritical water. Heavy metal particles presented in the oily sludge, such as iron in association with Fe₂O₃ catalyst, helped accelerate the degradation of asphaltenes.

超临界水气化是一种很有前途的技术，可以处理含油污泥等危险废物的降解，同时产生可燃气体。为了评估Fe ₂ O ₃催化剂的机理和杂原子的迁移途径并研究过程中的系统，采用反应力场分子动力学模拟。_{就Fe 2} O ₃的催化机理而言，表面晶格氧被小碳碎片消耗生成CO和CO _{2 。}，由于暴露了更多的不饱和配位Fe位点，提高了簇的催化性能。晶格氧与•H自由基结合形成水分子，提高催化性能。此外，在原子水平上揭示了沥青质降解的途径以及产物。此外，羟基自由基在S原子上的吸附导致两个CS键依次断裂，形成•HSO中间体，使有机S元素固定在无机液相中。在超临界水的作用下，杂原子 O 被去除。含油污泥中的重金属颗粒，例如与 Fe ₂ O ₃催化剂结合的铁，有助于加速沥青质的降解。