Studies on the coal gasification process in supercritical water (SCW) were carried out with the ReaxFF molecular dynamics (MD) method, in which the Wiser model of the coal molecule was adopted. The results show that hydrogen production increases with increase of temperature and water–coal mass ratio. It is also found that the coal molecule breaks into small fragments before it reacts with water molecules. The detailed chemical reactions and pathways of hydrogen generation during the gasification process are disclosed. H ions are found to be the main source of hydrogen generation, and C–H–O compounds or radicals are the most essential reactants throughout the reactions producing H₂ and H ions. OH ions can significantly accelerate the oxidization of organic fragments to produce C–H–O compounds and radicals, which explains how catalysts of alkali salts such as NaOH and KOH improve hydrogen production.

采用ReaxFF分子动力学（MD）方法对超临界水中的煤气化过程进行了研究，采用了煤分子的Wiser模型。结果表明，氢气生产量随温度和水煤质量比的增加而增加。还发现煤分子在与水分子反应之前会破碎成小碎片。公开了在气化过程中详细的化学反应和氢气产生的途径。发现氢离子是产生氢的主要来源，而C–H–O化合物或自由基是产生H _2的整个反应中最重要的反应物和氢离子 OH离子可以显着加速有机碎片的氧化，从而生成C–H–O化合物和自由基，这说明了NaOH和KOH等碱金属盐的催化剂如何提高氢气的产生。