Molecular Dynamics Simulation: Tendency for CO₂ Adsorption in Amphiphilic Cellulose-Derived Interpenetrating Network...

Area of Science:

• Materials Science
• Geochemistry
• Chemical Engineering

Background:

• Subsurface carbon dioxide (CO2) storage security is paramount for climate change mitigation.
• There is a critical need for functional materials that enhance CO2 adsorption and improve formation integrity during injection.

Purpose of the Study:

• To investigate the CO2 adsorptive properties of two interpenetrating network (IPN) composite materials.
• To evaluate the potential of these IPN materials as plugging agents for subsurface CO2 geosequestration.

Main Methods:

• Molecular dynamics simulations were employed to study CO2 adsorption.
• The COMPASS III force field and Metropolis Monte Carlo methods were used to determine CO2 diffusivity and adsorption isotherms in IPN gels.
• Two IPN variants, D-I-AM-MBA-G-Cl and D-II-AM-MBA-G-Cl, were analyzed.

Main Results:

• Both D-I-AM-MBA-G-Cl and D-II-AM-MBA-G-Cl demonstrated significant CO2 adsorption capabilities.
• Adsorption was enhanced under saline conditions, with diffusion coefficients of 4.87 × 10^-4 cm²/s and 2 × 10^-6 cm²/s.
• Adsorption isotherms for D-I-AM-MBA-G-Cl fitted the Sips equation (R²=0.9996), while D-II-AM-MBA-G-Cl followed the Temkin isotherm (R²=0.9885).

Conclusions:

• Designed plugging agents with strong CO2 adsorption can improve geosequestration integrity.
• IPN composites show potential for enhancing the security and efficiency of subsurface CO2 storage.
• Further research into tailored IPN materials could optimize subsurface storage solutions.