Eco-friendly sodium gluconate and trisodium citrate inhibitors for low carbon steel in simulated cooling water system: Theoretical study and molecular dynamic simulations

The work presented the corrosion inhibition potency of the sodium gluconate and trisodium citrate against the corrosion of low carbon steel and revealed that the TSC can be more preferment than the SG molecule. In addition to experimental investigation of the corrosion inhibition capacity of the SG and TSC molecules, the quantum chemical calculations were performed by B3LYP. B3LYP-GD3BJ and MO6HF functionals at three basis sets that are 6-31g(d,p), 6-311g(d,p) and 6-311++g(3df, 2pd) basis sets. The global hardness values revealed that the TSC molecule could be preferable to the SG molecule in using the design of the corrosion inhibitor materials because the SG (2.81 eV) was calculated a harder molecule than the TSC (2.70 eV). Molecular dynamic simulations were performed to investigate metal-inhibitor interactions. (C) 2020 Published by Elsevier B.V.