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In this work, we present a multiscale approach based on first-principles calculations and classical molecular dynamics methods, to investigate the enhanced oil recovery via low-salinity water injection (EOR-LSWI). Salting-in effect, wettability, pH alteration, electrical double layer and the main geochemical reactions involved in the multicomponent ionic exchanges mechanism were analyzed in order to understand their contribution, also to provide an overall phenomenological perspective of the involved phenomena with a proposed feedback control system. The first-principles calculations were based on density functional theory, carry out in the Quantum-ESPRESSO package, to determine the adsorption energies of hydrocarbons (propionic and pentanoic acids and phenol) on calcite (CaCO3) {10.4} surface. In addition, we have obtained the free energy variations for the minerals dissolution processes. The solvent effect was taken into account for the geochemical reactions through a continuum dielectric. The interface between calcite and API brine was investigated through steered classical molecular dynamics, as implemented in the LAMMPs code to evaluate the brine ions adsorption/desorption on calcite surface and characterize the electrostatic environment in the vicinity of the calcite-brine-oil interfaces. Our results showed that the adsorption energies for the deprotonated molecules were lower than the ones for the neutral cases, highlighting the pH effect in the desorption processes. The pH also played a role in the calcite dissolution, since the free energy variation (ΔG) of the dissolution process mediated by H3O+ was lower than the ΔG for the neutral pH process. We found the lowest dissolution ΔG for the MgSO4 mineral (bulk), indicating that Mg2+ and SO42- ions would be abundant in the solution. In contrast, the other minerals exhibit a positive ΔG. Ions adsorption/desorption on calcite are isoergic and suggest an equilibrium between Ca2+ and CO32- ions. In contrast, the Na+ and Cl- ions adsorption were not found to be a spontaneous process. Moreover, the potential of mean force profile for Ca2+ and CO32- ions showed a layered structuring, which indicates that the ion hydration energy is related to the adsorption/desorption process. Such results may contribute to cause-effect understanding of correlations among the mechanisms in EOR-LSWI and help to propose an optimal brine composition to maximize the oil recovery.

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