Screening method of corrosion inhibitor for aluminum foil etching based on molecular modeling

Abstract

The invention discloses a screening method of a corrosion inhibitor for aluminum foil etching based on molecular modeling. The method includes: carrying out theoretical calculation to construct different types of corrosion inhibitor molecular models, and setting an implicit solvent model through a quantum chemistry program; then carrying out structure optimization, frequency calculation and single-point energy calculation on a molecular model to obtain a quantum chemistry calculation result file, carrying out molecular dynamics simulation and energy calculation to obtain an equilibrium adsorption structure and an energy result file; further, carrying out analysis and calculation to obtain electron transfer score values and binding energy between different corrosion inhibitor molecules and an aluminum surface, so that the corrosion inhibition effect of molecules can be evaluated according to comparison of numerical results; therefore, the optimal corrosion inhibitor for aluminum foil etching is screened out, and the defects of low research and development efficiency, complex process and low reliability in a traditional corrosion inhibitor screening method in an aluminum foil etching process are overcome. The screening method of the corrosion inhibitor for aluminum foil etching is based on molecular modeling, and is good in universality, high in screening efficiency, low in cost, safe and reliable.

Description

technical field

[0001] The invention relates to the fields of computational simulation and electrode materials, and in particular provides a method for screening corrosion inhibitors for aluminum foil etching based on molecular modeling. Background technique

[0002] High-purity aluminum foil is widely used as an electrode material in the field of aluminum electrolytic capacitor manufacturing. By etching high-purity aluminum foil, a large number of small holes are formed on the surface of the aluminum foil, which effectively increases the surface area of ​​the aluminum foil, thereby improving the specific capacitance of the aluminum electrode material. Due to the uneven surface state of the aluminum foil before etching, during the etching process, under the action of a large amount of aggressive chloride ions in the etching solution, a large number of unetched areas or small holes will collapse on the surface of the aluminum foil. The uneven distribution of aluminum foil wil...

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