超临界流体
碳氢化合物
超临界水氧化
扩散
氢
激进的
碳纤维
化学
制氢
分子动力学
化石燃料
化学工程
材料科学
有机化学
热力学
计算化学
工程类
物理
复合数
复合材料
作者
Weijing Ding,Hui Jin,Panpan Sun
标识
DOI:10.1016/j.jclepro.2023.139552
摘要
Supercritical water (SCW) gasification is a kind of high efficient and low-carbon conversion technology of biomass, fossil energy or organic matters for hydrogen production. Molecular dynamics (MD) simulation has been a convenient effective method to study intrinsic microscopic mechanisms of supercritical water properties and SCW gasification, in which the diffusion of free radicals is crucial. Thus, free radical diffusions with SCW were investigated using MD calculations in current work. Besides, the impacts of pressure and temperature on diffusion coefficients for radicals were explored and obtained respectively. The results showed that higher temperature could promote the free radical diffusions under SCW circumstances in the work. Lower pressure had a positive impact on diffusion coefficients relatively for hydrocarbon radicals. The study is prospective to reveal the diffusion behaviors for carbon and hydrocarbon radicals with SCW and may offer a basis in theory to accomplish effective and entire low-carbon coal/biomass gasification for producing hydrogen.
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