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Molecular simulation-based surfactant screening and its performance evaluation in CO2 flooding
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DOI：10.1016/j.jcou.2026.103507.png)
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Abstract
En 中文
• A molecular dynamics framework is established to screen CO₂-philic surfactants and predict MMP reduction. • FADG exhibits the highest MMP reduction (16.79%) and improves displacement efficiency by 7.094% under near-miscible conditions. • Surfactants enhance miscibility via interfacial adsorption that weakens oil cohesion and strengthens CO₂–oil affinity. • An optimal FADG concentration (∼0.966 wt%) is identified, beyond which self-aggregation limits further recovery gain.
Keywords:
CAE
,
Oil-soluble liquid surfactant
EO
,
Ethylene oxide
FADG
,
Fully acetylated dodecyl glucoside ester
IFT
,
Interfacial tension
LJ
,
Lennard–Jones
MMP
,
Minimum miscibility pressure
NEMD
,
Non-equilibrium molecular dynamics
OPLS-AA
,
Optimized potentials for liquid simulations – all atom
PO
,
Propylene oxide
RDF
,
Radial distribution function
ScCO₂
,
Supercritical carbon dioxide
VIT
,
Vanishing interfacial tension
Surfactant-induced MMP reduction
Molecular-scale oil displacement
Miscibility behavior
Molecular dynamics simulation
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