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
ModelTemperature / KInteraction energy / J·mol-1
BTASB
BTA-LDPE298-166,602.80-
313-153,793.64-
328-153,668.06-
SB-LDPE298--150,109.96
313--144,082.12
328--136,589.18
SB-BTA-LDPE = 2∶2∶1313-352,963.52-354,010.02
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