Transport properties of oil-CO2 mixtures in calcite nanopores: Physics and machine learning models

Hongwei Zhang, Xin Wang, Qinjun Kang, Bicheng Yan, Shuyu Sun, Rui Qiao*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

1 Scopus citations


Fundamental understanding and quantitative models of the transport properties of oil-CO2 mixtures in nanopores are indispensable for physics-based models of CO2-enhanced oil recovery in unconventional oil reservoirs. This study determines the Maxwell-Stefan (M−S) diffusivities of CO2-decane (1: CO2; 2: decane /C10) mixtures in calcite nanopores with compositions relevant to CO2 Huff-n-Puff by molecular dynamics (MD) simulations. In the compositional space explored, D12 characterizing CO2-C10 interactions is relatively insensitive to composition, in contrast to that of bulk mixtures with similar compositions. D1,s characterizing CO2-wall interactions increases sharply with CO2 loading in the nanopore. In contrast, D2,s characterizing C10-wall interactions shows a nonmonotonic dependence on C10 loading. In addition, surprisingly, D2,s is negative, opposite to the expectations for dense fluid mixtures or pure decane confined in nanopores. These features of the M−S diffusivities can ultimately be traced to the fact that CO2 molecules adsorb far more strongly on pore walls than the C10 molecules, which leads to significantly heterogeneous distribution of CO2 and C10 in the nanopore and a low mobility of the adsorbed CO2 molecules. As MD simulations are computationally expensive, a non-parametric machine learning technique, called the multi-task Gaussian process regression method, is used to build a surrogate model to predict M−S diffusivities based on limited MD data. The surrogate model performs well in the compositional space it was trained with a relative root mean square error less than 10%.

Original languageEnglish (US)
Article number130308
StatePublished - Feb 15 2024


  • Enhanced oil recovery
  • Gas oil mixture
  • Maxwell-Stefan diffusivity
  • Multi-task Gaussian process
  • Nanopore
  • Unconventional reservoirs

ASJC Scopus subject areas

  • General Chemical Engineering
  • Fuel Technology
  • Energy Engineering and Power Technology
  • Organic Chemistry


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