The scale inhibition mechanism of sodium humate on heat transfer surface: Insights from electrochemical experiments, quantum chemical calculations, and molecular dynamics simulation

Abstract

The scale inhibition mechanism of sodium humate (HAS) on Calcium Carbinate (CaCO3) was investigated by experiments, quantum chemical calculations and molecular dynamics simulations. The changes of electrochemical impedance spectroscopy were analyzed by electrochemical methods at different concentrations (0, 10, 30, 50, 70, 100 mg/L) of HAS. The molecular structure of HAS was optimized by quantum chemical calculation, and the charge distribution, electrostatic potential distribution and frontier orbital energy of HAS were obtained. The interaction simulation system between HAS and the crystal planes of calcite was constructed based on molecular dynamics simulation. The interaction mechanism between specific functional groups in HAS and calcite crystal plane was analyzed. The results show that the capacitance arc and charge transfer resistance increase with the increase of HAS concentration in the range of 0–50 mg. However, In the concentration range of 50–100 mg, the capacitance arc and charge transfer resistance decrease with the increase of concentration. In the optimized structure of HAS, the oxygen atom on the carboxyl group is more negatively charged. There is a strong mutual attraction between HAS and calcite crystal plane. The primary functional group responsible for achieving scale inhibition is formed through the bonding between the carboxyl oxygen atom within its molecular structure and the calcium atom on the calcite crystal plane. The research in this paper provides a strong guidance for the treatment of scale and the development of scale inhibitors.