分子动力学
离解(化学)
纤维素
产量(工程)
碳纤维
材料科学
生物量(生态学)
化学工程
反应机理
化学
计算化学
有机化学
工程类
催化作用
复合材料
复合数
海洋学
地质学
作者
Yunhui Pang,Xiaoli Zhu,Ning Li,Haigang Wang,Yuehuan Li,Yibo Liu,Zhenbo Wang
标识
DOI:10.1016/j.renene.2022.09.078
摘要
Gasification is the key process of biomass conversion and utilization, which has been proved to be one of the most promising technologies. In this study, the CO 2 gasification process of cellulose was explored by reactive force field molecular dynamics simulations. Firstly, the distribution of average local ionization energy was analyzed. The results showed that the oxygen and hydrogen atoms might be reactive sites. In addition, the product evolution, bond-breaking behavior and carbon conversion during CO 2 gasification were investigated. It was found that the bond dissociation energy of glycosidic bond was low and the bond breaking was easy to occur. The CO 2 gasification of cellulose was divided into two stages, first the cellulose molecules broke down into small molecular fragments, and then they reacted with CO 2 . Finally, the effects of CO 2 /steam ratio and CO 2 /O 2 ratio on the gasification process were analyzed. As the CO 2 /steam ratio decreased, the H 2 yield increased, while the CO yield decreased. With the increase of CO 2 /O 2 ratio, the carbon conversion rate had little change, while the contribution of CO 2 gasification to carbon conversion decreased from 99.07% to 50%. The research provides a reference for revealing the microscopic mechanism for CO 2 gasification of biomass.
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