苯骈三氮唑与苯甲酸钠在气相防锈膜中扩散机理的分子动力学模拟研究

程学雨, 叶桓, 郭程皓, 卢立新, 李伟哲

Molecular Dynamics Simulation of Diffusion Behavior of Benzotriazole and Sodium Benzoate in Volatile Corrosion Inhibitor Film

CHENG Xueyu, YE Huan, GUO Chenghao, LU Lixin, LI Weizhe

表2 不同扩散体系中BTA和SB分子的扩散系数

Table 2 Diffusion coefficient of BTA/SB in different diffusion systems

Model Temperature / K Diffusion coefficient / cm2·s-1 BTA SB BTA-LDPE 298 1.96 × 10-7 - 313 2.22 × 10-7 - 328 2.43 × 10-7 - SB-LDPE 298 - 3.16 × 10-7 313 - 3.94 × 10-7 328 - 6.51 × 10-7 SB-BTA-LDPE = 2∶2∶1 313 9.03 × 10-8 1.62 × 10-7 SB-BTA-LDPE = 6∶2∶1 4.75 × 10-8 7.07 × 10-8 SB-BTA-LDPE = 10∶2∶1 2.57 × 10-8 3.38 × 10-8