The Study of Phase Behavior of Multi-Component Alkane–Flue Gas Systems Under High-Temperature Conditions Based on Molecular Dynamics Simulations

Xiaokun Zhang (), Jiagao Tang, Zongyao Qi, Suo Liu, Changfeng Xi, Fang Zhao, Ping Hu, Hongyun Zhou, Chao Wang and Bojun Wang
Additional contact information
Xiaokun Zhang: Research Institute of Petroleum Exploration and Development, PetroChina, Beijing 100083, China
Jiagao Tang: Tarim Oilfield Company, Taxinan Exploration and Development Company, PetroChina, Korla 841000, China
Zongyao Qi: Research Institute of Petroleum Exploration and Development, PetroChina, Beijing 100083, China
Suo Liu: Tarim Oilfield Company, Taxinan Exploration and Development Company, PetroChina, Korla 841000, China
Changfeng Xi: Research Institute of Petroleum Exploration and Development, PetroChina, Beijing 100083, China
Fang Zhao: Research Institute of Petroleum Exploration and Development, PetroChina, Beijing 100083, China
Ping Hu: Tarim Oilfield Company, Taxinan Exploration and Development Company, PetroChina, Korla 841000, China
Hongyun Zhou: Tarim Oilfield Company, Taxinan Exploration and Development Company, PetroChina, Korla 841000, China
Chao Wang: Research Institute of Petroleum Exploration and Development, PetroChina, Beijing 100083, China
Bojun Wang: Research Institute of Petroleum Exploration and Development, PetroChina, Beijing 100083, China

Energies, 2025, vol. 18, issue 15, 1-16

Abstract: Injecting industrial high-temperature flue gas into hydrocarbon reservoirs has emerged as a novel approach for carbon sequestration. However, the complex high-temperature phase behavior between flue gas (CO 2 , N 2 ) and reservoir fluids challenges this technology’s development, as traditional experimental methods and theoretical models often fall short in capturing it accurately. To address this, molecular dynamics simulations were employed in this study to investigate the phase behavior of single-component alkanes, multicomponent alkane mixtures, and multicomponent alkane–flue gas systems under high-temperature conditions. The results reveal that CO 2 can become miscible with alkanes, while N 2 diffuses into the system, causing volumetric expansion and a reduction in density. The initially distinct phase interface between the multicomponent alkanes and the flue gas becomes progressively blurred and eventually disappears, indicating the formation of a fully miscible phase. Comparative simulations revealed that the diffusion coefficients of N 2 and CO 2 increased by up to 20% with rising temperature and pressure, while variations in flue gas composition had negligible effects, indicating that high-temperature and high-pressure conditions significantly enhance flue gas–alkane miscibility.

Keywords: molecular dynamics; phase behavior; flue gas; multicomponent alkanes; miscibility (search for similar items in EconPapers)
JEL-codes: Q Q0 Q4 Q40 Q41 Q42 Q43 Q47 Q48 Q49 (search for similar items in EconPapers)
Date: 2025
References: Add references at CitEc
Citations:

Downloads: (external link)
https://www.mdpi.com/1996-1073/18/15/4169/pdf (application/pdf)
https://www.mdpi.com/1996-1073/18/15/4169/ (text/html)

Related works:
This item may be available elsewhere in EconPapers: Search for items with the same title.

Export reference: BibTeX RIS (EndNote, ProCite, RefMan) HTML/Text

Persistent link: https://EconPapers.repec.org/RePEc:gam:jeners:v:18:y:2025:i:15:p:4169-:d:1718725

Access Statistics for this article

Energies is currently edited by Ms. Agatha Cao

More articles in Energies from MDPI
Bibliographic data for series maintained by MDPI Indexing Manager ().