Carbonate deposition (CaCO3) has been a problem for the oil industry. Given this, computational studies were elaborated to investigate the electronic, structural and thermodynamic properties associated with the growth of Caco3 nanoclusters and the performance of some inhibitors of inlaid. For these studies, the approach of density functional methods combined with the implicit solvation model was used for the electronic structure calculations. The thesis was divided into three distinct studies, involving modeling the antifouling mechanism with different inhibitor species. in the first study was investigated the effect of pH on sodium hexametaphosphate efficiency (H6  (PO3) 6) as an inhibitor. Theoretical results show that the first two protons of H6 (PO3) 6 are transferred to pKa <0 (pKa1 = -1.2 and pKa2 = -0.98). Subsequently, two more protons are transferred with pKa3 = +3.7 and pKa4 = +5.6, the latest protons are transferred with pKa5  = +10.4 and pKa6  = +12.0 These recesses are correlated by approximation with the values pKa  experimental +6.2 and  +9.2, respectively. In addition, Ca2+ complexations in each H6(PO3)6 coordination site in its H4 (PO3) 62− and H2 (PO3) 64− sand more favorable thermodynamically compared to the displacements of water molecules. In the second study the Poli (4-4-co-maleic sulfonic acid (P (SS-MA) acid) and the anionic surfactant sodium sulfate (SDS), both reported in the literature, show the theoretical results show were studied. that replacing a bicarbonate with repetition units P (SS- MA) 3-may be thermodynamically favorable if the coordination occurs through the carboxylate group. The SDS surfactant cooperative effect and P (SSMA) can result in a thermodynamically possible coordination of the divalent cation. Its mixture with the P (SS-MA) copolymer can improve the efficiency of the Ca2+ sequential effect. In the last study, the ability to kidnap Ca2+ ions poles carboxymethylcellulose (CMC) and hydroxyethylcellulose (HEC) was studied. Our results suggest that the Ca2+  cation interacts more strongly with the CMC2–  monomer than with the HEC monomer. This is because, while the CMC polymer can adsorb in in micro crystals of CaCO3, the HEC polymer can kidnap carbonate ions in a solution.