Six dye levelers are researched by quantum chemical calculations and molecular dynamics simulations. The electrostatic potential (ESP) and Hirshfeld charge of the levelers were calculated to compare the physical factors affecting their adsorption capacity (electrostatic effects) and to analyse the possible physical adsorption sites for each leveler. The average localised ionisation energy (ALIE) and the condensed Fukui function (CFF) of the levelers were calculated to compare the chemical factors (reactivity) affecting their adsorption capacity and to analyse the possible chemisorption sites for each leveler. On this basis, the adsorption capacity of the six levelers on the surface of Cu(111) at different temperatures was investigated through molecular dynamics simulations, and the adsorption characteristics of the six levelers were summarised.

中文翻译：

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量子化学计算和分子动力学模拟研究六种染料匀染剂与铜表面的相互作用机制

通过量子化学计算和分子动力学模拟研究了六种染料匀染剂。计算整平剂的静电势（ESP）和赫什菲尔德电荷，以比较影响其吸附能力的物理因素（静电效应）并分析每种整平剂可能的物理吸附位点。计算整平剂的平均局域电离能（ALIE）和凝聚福井函数（CFF），以比较影响其吸附能力的化学因素（反应性）并分析每种整平剂可能的化学吸附位点。在此基础上，通过分子动力学模拟研究了不同温度下六种整平剂在Cu(111)表面的吸附能力，总结了六种整平剂的吸附特性。