采用量子化学计算和分子动力学模拟相结合的方法，对盐酸溶液中2-甲基-5-己基异恶唑、2-甲基-5-十二烷基异恶唑、2-异丙基．5-十二烷基异恶唑和2-叔丁基-5-十二烷基异恶唑4种异恶唑衍生物缓蚀剂抑制低碳钢腐蚀的缓蚀性能进行理论评价，并对其缓蚀机理进行分析。量子化学计算表明，4种缓蚀剂分子的前线轨道主要离域在分子头部的异恶唑环和侧链上，亲电反应活性中心为分子中的N、O原子。分子动力学模拟结果表明，液相条件下，异恶唑衍生物缓蚀剂的极性头部优先吸附于金属表面，而烷基长链在溶剂水的作用下背离金属表面，分子在表面的吸附强度随着头基侧链中甲基个数的增加而增强。理论评价结论与实验结果完全一致。
The corrosion resisting property of four corrosion inhibitors in HC1 on mild steel, including 2-methyl-5-hexylisoxazolidine (A), 2-methyl-5-dodecylisoxazolidine (B), 2-isopropyl-5-dodecylisoxazolidine (C) and 2-tert-butyl-5-dodecylisoxazolidine (D), was theoretically evaluated using quantum chemistry calculations and molecular dynamics simulations. The corrosion inhibition mechanism was analyzed. The quantum chemical calculations indicated that the frontier orbitals of four molecules were located in the isoxazole ring and side chain of the molecules. The electrophilic attack centers of the inhibitors were on the N and O atoms. Molecular dynamics calculation shows that under liquid conditions the polarity head group of isoxazolidine corrosion inhibitors priority adsorbed in the metal surface, while the alkyl chain stayed in the water phase with distortion. The strength of molecules adsorbed on the surface enhanced with increasing the number of methyl in the molecular heads. The theoretical evaluation was shown to be in complete accord with experiment results.
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