A molecular simulation study on pore-scale behaviour of nitrogen-based fracking fluids for potential geo-energy applications

Molecular simulations are efficient tools in differentiating individual effects of fluid-fluid interactions and pore-fluid interactions on thermophysical properties of confined fluids; e.g. the molecular packing, adsorption mechanics and availability of accessible pore volume for confined fluids and therefore, indicate the rock fracturing phenomena as a function of geological conditions, fracking fluids nature, its composition and rock mineralogy. Presently, we have deployed the classical GCMC molecular simulations to quantify the adsorption of pure nitrogen and N2–H2O mixture (50%–50% and 30%–70%) inside porous silica rocks. While we found that adsorption and molecular packing of pure nitrogen inside silica slit pores are only a function of pore height, which quantifies the pore-fluid interactions; however, for N2–H2O mixture adsorption and molecular packing of N2 inside silica slit pores has been additionally affected by the water content in the equilibrium bulk mixture that as well describes fluid-fluid interactions inside pores. It is interestingly noted that water in N2–H2O mixture results in water-assisted nitrogen adsorption inside hydrophilic silica slit pores, which has been further proven through the radial distribution function data calculations inside each slit pore. Also, the hydrophilic nature of silica increases water adsorption and hence reduces N2 adsorption inside the smallest pore of H = 20 Å. Such a reduction in N2 adsorption density below its bulk density without layering effect, inside 20 Å pore, further initiates the possibility of negative excess adsorption density.