文献类型：期刊文献

英文题名：Molecular Simulation-Based Multidimensional Screening of Decarbonization Adsorbents for Oil-Associated Gas Under Wide Humidity Range

作者：Jiang, Xu[1];Wang, Zhiqiang[2];Wang, Shiqing[3];Yang, Yueting[3];Chen, Yunbo[4];Li, Ye[3];Li, Ziyi[4];Zhang, Chuanzhao[5]

第一作者：Jiang, Xu

通讯作者：Wang, SQ[1];Li, ZY[2];Zhang, CZ[3]

机构：[1]Xinjiang Petr Engn Co Ltd, Karamay 834000, Peoples R China;[2]China Nucl Power Engn Co Ltd, Zhengzhou Branch, Zhengzhou 450007, Peoples R China;[3]Natl Key Lab Efficient & Flexible Coal Power & Car, Beijing 102209, Peoples R China;[4]Univ Sci & Technol Beijing, Sch Energy & Environm Engn, Beijing 100083, Peoples R China;[5]Beijing Union Univ, Coll Biochem Engn, Beijing 100101, Peoples R China

第一机构：Xinjiang Petr Engn Co Ltd, Karamay 834000, Peoples R China

通讯机构：[1]corresponding author), Natl Key Lab Efficient & Flexible Coal Power & Car, Beijing 102209, Peoples R China;[2]corresponding author), Univ Sci & Technol Beijing, Sch Energy & Environm Engn, Beijing 100083, Peoples R China;[3]corresponding author), Beijing Union Univ, Coll Biochem Engn, Beijing 100101, Peoples R China.|[1141726]北京联合大学生物化学工程学院;[11417]北京联合大学;

年份：2026

卷号：14

期号：3

外文期刊名：PROCESSES

收录：;EI(收录号：20260820093080);WOS:【SCI-EXPANDED(收录号:WOS:001688950900001)】；

基金：This work was supported by the Huaneng Group Technology Project: Development of Rotary Low-temperature Adsorbent Materials and Prototype Fabrication for Carbon Capture (HNKJ25-H50), National Key Research and Development Program of China (2024YFE0210200), the National Natural Science Foundation of China (52370107, 52570116), the Beijing Nova Program (20240484685), the Beijing Natural Science Foundation (No. L233015), and Young Scientific and Technological Top-notch Talents Project of the "Tianshan Elite" Training Program in Xinjiang Uygur Autonomous Region-Research on Key Technologies for Capture of Low-concentration Complex Carbon Sources in Oilfields (Project No.: 2022TSYCCY0005).

语种：英文

外文关键词：CO2 adsorption; adsorption thermodynamics; molecular simulation; carbon capture

摘要：In order to solve the problems of low calorific value and pipeline corrosion caused by high concentration of CO2 in oil-associated gas, and promote the resource utilization of associated gas, this study used validated grand canonical Monte Carlo (GCMC) and molecular dynamics (MD) simulation to investigate the adsorption characteristics of 11 different topological structures (straight-channel MFI/BEA, cage-channel LTA/FAU/CHA) and cation types (Ca2+, Na+, H+) of commercial zeolites for CO2 and alkanes (CH4, C2H6, C3H8) at 0%similar to 90% RH. The results showed that the CO2 adsorption capacity of all zeolites decreased with increasing humidity, but straight-channel zeolites (ZSM5-300, BETA-25) had excellent moisture resistance, with only a 20.8% and 30.6% decrease in capacity at 90% RH, respectively. The performance of cage-channel zeolite drops sharply under high humidity. Topology structure and cation synergistically regulate separation efficiency, maintaining stable diffusion order in straight channels. Ca2+ enhances dry state capacity but is prone to hydrophilic failure. The adsorption heat of CO2 on straight-channel zeolite is 25-38 kJ/mol, resulting in lower regeneration energy consumption. ZSM5-300 is preferred for PSA (CH4/CO2 kinetic separation coefficient of 809.52 at 90% RH), and NaFAU is preferred for TSA (CO2 adsorption capacity of 3.6 mmol/g and selectivity of 502.6 at 90% RH). This study clarifies the core structure-activity relationship and provides key theoretical support for the decarbonization of oil-associated gas.