The goal of this review paper is two-fold: bringing an updated survey on the literature of the proposed mechanisms behind the low-salinity enhanced oil recovery (EOR) and propose ways to model them based on simulations coupling atomic to reservoir scales. The low salinity water injection (LSWI) presents some advantages over other EOR techniques since it is a cost-effective method, has no inherent environmental damage and does not affect the subsequent stages of crude oil treatment and refinement. The LSWI is particularly interesting for exploration and production on pre-salt carbonate reservoirs. We couple the LSWI mechanisms with molecular modeling methodologies, addressing their use to describe the EOR via LSWI. From the molecular modeling, one can obtain parameters for the large-scale reservoir simulators, thus, improving their accuracy. Therefore, the molecular modeling approaches are complementary tools to optimize the EOR via LSWI. Among all the involved mechanisms on the LSWI, the wettability alteration is pointed out by several authors as the fundamental one, to explain the EOR. However, there are controversies related to its cause: salting-in effect, multi-component ionic exchange, pH alteration, electric double layer expansion, fines migration, limited release of particles and osmotic pressure are among the main proposals. In this sense, several molecular modeling techniques have been explored to foster theories that explain the possible mechanisms and optimize the oil production combining the molecular dynamics simulations and Ab initio calculations with reservoir simulators.