Simulation and experiment of adsorption behavior of calcite, aragonite and vaterite on alpha-Fe2O3 surface

Lu Ren,Yanhai Cheng,Jinyong Yang,Qingqing Wang, Dan Song, Wang Du

Computational Materials Science（2020）

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Abstract

•Adsorption strength of CO32− is greater than that of Ca2+ on alpha-Fe2O3(0 0 1).•The deposition of CaCO3 molecules can be reinforced by intermolecular interaction.•There is a correlation between crystallization scaling and corrosion product.

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Key words

Absorption process,Calcium carbonate,Corrosion,Fe2O3(0 0 1) surface,Molecular dynamics,Scaling

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