使用MS软件中的Focte模块进行分子动力学模拟，模拟1个缓蚀剂分子在20 wt.%盐酸中对钢片表面的吸附行为。模型尺寸的大小为22.3A×22.3A×38.1A，遵循周期性边界规则，该模型由下层的Fe层和上层的溶剂层(含400 H2O+10 C+10H30+)组成。将各缓蚀剂分子穿透溶剂层，比较其吸附强度。由于Fe(110)具有较高的稳定化能和紧密连接结构，因此选择Fe (10)作为铁基底表面，该模型每层由81个铁原子组成，。在90℃下进行分子动力学模拟，使用COMPASS力场和Andersen恒温器分别用于获得最佳结构及控制温度。选择了典型的NT系综，并设置了时间步长为1.0 fs，模拟时间为4 ns。为了维持缓蚀剂分子与金属表面之间的自由相互作用，所有金属原子被固定在位置上，根据模拟得到的相关数据。

Molecular dynamics simulations were performed using the Focte module in MS software to simulate the adsorption behavior of one corrosion inhibitor molecule on the surface of a steel sheet in 20 wt.% hydrochloric acid. The size of the model dimensions was 22.3A × 22.3A × 38.1A, following the periodic boundary rule, which consisted of a lower Fe layer and an upper solvent layer (containing 400 H2O + 10 C + 10H30+). Each corrosion inhibitor molecule was penetrated through the solvent layer and its adsorption strength was compared. Fe (10) was chosen as the iron substrate surface due to its high stabilization energy and tightly connected structure, which was modeled to consist of 81 iron atoms per layer,. Molecular dynamics simulations were carried out at 90 °C using a COMPASS force field and an Andersen thermostat for obtaining the optimal structure and controlling the temperature, respectively. A typical NT systematic was chosen and a time step of 1.0 fs was set for a simulation time of 4 ns. In order to maintain the free interaction between the corrosion inhibitor molecules and the metal surface, all metal atoms were fixed in position according to the relevant data obtained from the simulations.