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5 扩散体系中VCI分子与扩散体系的相互作用能

Table 5 Interaction energy between VCI and diffusion crystal

Model Temperature / K Interaction energy / J·mol-1 BTA SB BTA-LDPE 298 -166,602.80 - 313 -153,793.64 - 328 -153,668.06 - SB-LDPE 298 - -150,109.96 313 - -144,082.12 328 - -136,589.18 SB-BTA-LDPE = 2∶2∶1 313 -352,963.52 -354,010.02 SB-BTA-LDPE = 6∶2∶1 -429,148.72 -744,480.10 SB-BTA-LDPE = 10∶2∶1 -520,570.96 -1,107,364.44