DOI: 10.1039/d6cp02939f ISSN: 1463-9076
Molecular dynamics insights into CO 2 /CH 4 – n -docosane molecular mixing under deep reservoir condi
Lianming Zhao, Wenxi Han, Zhanchi Zhao, Jifa Fu, Yuqi Qiu, Yuan Li, Xueru Wang, Jinghao Zhang, Hao Ren, Guang Zhao, Jing XuMD simulations reveal that CO 2 outperforms CH 4 in mobilizing n -docosane within SiO 2 nanopores. CO 2 's strong affinity and polar interactions disrupt C22-C22 associations and weaken C22-SiO 2 adhesion, but weak CH 4 interactions limit oil recovery.