Ivanova Nikoleta, Karastoyanov Vasil, Betova Iva, Bojinov Martin
Department of Physical Chemistry, University of Chemical Technology and Metallurgy, 8 Kliment Ohridski Blvd., 1756 Sofia, Bulgaria.
Institute of Electrochemistry and Energy Systems, Bulgarian Academy of Sciences, 1113 Sofia, Bulgaria.
Molecules. 2025 Jul 30;30(15):3197. doi: 10.3390/molecules30153197.
Magnetite (FeO) 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.
磁铁矿（FeO）在核电站的蒸汽发生器中提供了一层保护性的腐蚀层。冷却水中单乙醇胺（MEA）的存在对腐蚀过程具有有益影响。在此背景下，使用分子动力学（MD）方法研究了MEA和乙醇铵阳离子在磁铁矿{111}表面的吸附。采用了机械力场的改进版本（ClayFF）。在不同温度（423 K；453 K；503 K）下对系统进行了模拟。从吸附模拟中获得了表面覆盖数据；计算了目标分子的均方根偏差（RMSD），并追踪了它们到磁铁矿表面的最小距离。计算了MEA的势能和吸附能随温度的变化。已经确定MEA与磁铁矿之间的相互作用是由于静电现象，并且吸附速率随温度升高而增加。与现有的实验结果和类似的MD模拟进行了比较。
