(63bg) Molecular Simulation of Controlling Ions and Their Role in Low Salinity IOR for Carbonate Reservoirs

Carbonate geology represents around 50% of hydrocarbon-bearing reservoirs in the world and more than 70% in some areas such as the Middle East. Water flooding has not been very efficient in carbonate reservoirs due mainly to the low water wetness. Modifying the ionic composition and salinity of the injected seawater demonstrated that the oil recovery from these carbonate reservoirs could be improved. Although the underlying mechanisms are still a subject of debate, the improved oil recovery has been mostly attributed to the increased water-wetness of the rock  through the interactions of specific ions like Ca²⁺, Mg²⁺, SO₄^2-, and Cl^-  , which are present in seawater with the rock surface under favorable conditions

The study of hydrated gas-phase metal ions provides a link between intrinsic chemistry of the isolated ion and its chemistry in solution. The structures and binding enthalpies of a variety of gas-phase and solution mono- and divalent ion hydrates containing up to 12 water molecules have been studied computationally. A DFT  and molecular dynamics simulations were employed to study hydrated structures of the form [M(H₂O)_n]²⁺.mH₂O for calcium and magnesium and [M(H₂O)_n]⁺.mH₂O for sodium, in which there are n water molecules in the first coordination shell and m water molecules in the second coordination shell. The hydration, dehydration, and interactions of metal ions with Cl^-1 and SO^-2₄ have been studied to better understand the mechanism of low salinity IOR. Density functional (DFT) theory using the B3LYP functional, and 6-311++g** basis set has been used. The charge of the metal ion decreases monotonically as the number of water molecules increases in the complex. Extensive calculations of the energetic contribution of individual structural characteristics as well as the energetic trends in binding energy are developed, which will lead to better understanding of how low salinity water IOR works.

 

Keywords: Hydration, carbonate reservoir, DFT, binding energy, Low Salinity