当前位置: X-MOL 学术Energy Fuels › 论文详情
Our official English website, www.x-mol.net, welcomes your feedback! (Note: you will need to create a separate account there.)
Simulating the Geological Fate of Terrestrial Organic Matter: Lignin vs Cellulose
Energy & Fuels ( IF 5.3 ) Pub Date : 2020-01-28 , DOI: 10.1021/acs.energyfuels.9b03681
Lea Atmani 1, 2 , Pierre-Louis Valdenaire 1 , Roland J.-M. Pellenq 1, 3 , Christophe Bichara 2 , Henri Van Damme 1 , Adri C. T. van Duin 4 , Franz J. Ulm 1, 3 , Jean-Marc Leyssale 1, 5
Affiliation  

While shale gas has become a major source of energy, a more sustainable recovery requires a better understanding of the gas/kerogen matrix interactions. Here, we use replica exchange molecular dynamics to investigate the geological conversion of two important classes of gas-forming constituents of the terrestrial organic matter: lignin and cellulose. In agreement with results from pyrolysis experiments, we show that lignin produces twice as much kerogen and 5 times more methane than cellulose. In addition, while ex-cellulose kerogen is relatively stiff and almost nonporous, ex-lignin kerogen, despite having a very similar composition and bonding, is an order of magnitude more compliant due to the presence of large micropores. The obtained results can potentially improve the nanoscale brick of bottom-up models of shale gas recovery.

中文翻译:

模拟陆地有机物的地质命运:木质素与纤维素

尽管页岩气已成为主要的能源,但要实现更可持续的采收,则需要对天然气/干酪根之间的相互作用有更好的了解。在这里,我们使用复制交换分子动力学来研究陆地有机物的两类重要成气成分的地质转化:木质素和纤维素。与热解实验的结果一致,我们显示木质素产生的干酪根和甲烷的含量是纤维素的两倍,是纤维素的两倍。另外,尽管前纤维素干酪根相对较硬且几乎无孔,但是尽管具有非常相似的组成和键合,前木质素干酪根却由于存在大的微孔而顺应性高了一个数量级。获得的结果可以潜在地改善自下而上的页岩气回收模型的纳米级砖。
更新日期:2020-01-29
down
wechat
bug