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February 6, 2026ProcessesOpen Access

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

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Authors

XJXu JiangZWZhiqiang WangSWShiqing Wang

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Overview

Molecular simulations uncover effective adsorbents for CO2 in oil-associated gas under varying humidity conditions.

Key Points

  • The aim is to investigate the adsorption characteristics of various zeolites for CO2 in oil-associated gas and their performance under humidity variations.
  • Conducted grand canonical Monte Carlo (GCMC) and molecular dynamics (MD) simulations.
  • Examined 11 different zeolite topological structures and cations under humidity levels from 0% to 90% RH.
  • Evaluated adsorption capacities for CO2 and alkanes, analyzing factors like cation type and structure.
  • CO2 adsorption capacity of zeolites decreases with humidity increases.
  • Straight-channel zeolites show minimal decrease in capacity even at high humidity, demonstrating moisture resistance.
  • Ca2+ ions enhance dry capacity but risk failure under humid conditions.

Cite This Study

Jiang et al. (2026) studied this question.

synapsesocial.com/papers/698586388f7c464f2300a2b8https://doi.org/10.3390/pr14030542
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