Interaction of Ethanolamine with Magnetite Through Molecular Dynamic Simulations

TL;DR

This paper uses molecular dynamics simulations to study how ethanolamine interacts with magnetite surfaces at different temperatures, revealing that higher temperatures increase adsorption rates due to electrostatic effects.

Contribution

The study provides new insights into the temperature-dependent adsorption behavior of ethanolamine on magnetite surfaces using molecular dynamics simulations.

Findings

The interaction between ethanolamine and magnetite is driven by electrostatic phenomena.

Adsorption rates of ethanolamine increase with rising temperature.

Simulation results align with existing experimental findings and MD studies.

Abstract

Magnetite (Fe3O4) provides a protective corrosion layer in the steam generators of nuclear power plants. The presence of monoethanolamine (MEA) in coolant water has a beneficial effect on corrosion processes. In that context, the adsorption of MEA and ethanol–ammonium cation on the {111} surface of magnetite was studied using the molecular dynamics (MD) method. A modified version of the mechanical force field (ClayFF) was used. The systems were simulated at different temperatures (423 K; 453 K; 503 K). Surface coverage data were obtained from adsorption simulations; the root-mean-square deviation (RMSD) of the target molecules were calculated, and their minimum distance to the magnetite surface was traced. The potential and adsorption energies of MEA were calculated as a function of temperature. It has been established that the interaction between MEA and magnetite is due to electrostatic phenomena and the adsorption rate increases with temperature. A comparison was made with existing experimental results and similar MD simulations.

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