CAJ | 학술논문

采用分子动力学模拟方法研究了4种腐蚀介质粒子(H_2O,H_3O~+,HS~-和Cl~-)在6种不同烷基链长的1-(2-羟乙基)-2-烷基-咪唑啉缓蚀剂膜中的扩散行为.计算了腐蚀介质粒子在不同缓蚀剂膜中的扩散系数、膜的自由体积分数、粒子与膜的相互作用能等,并对缓蚀剂膜抑制腐蚀介质粒子扩散行为的微观机理进行了分析.计算结果表明,6种缓蚀剂膜均可有效阻碍腐蚀介质粒子向金属表面的扩散,从而达到抑制或延缓腐蚀的目的;随烷基链长的增加,缓蚀剂膜对腐蚀介质粒子扩散行为的抑制能力逐渐增强;同种缓蚀剂膜对正负离子H_3O~+,HS~-和Cl~-比对中性的H_2O分子具有更强的扩散抑制能力.
채용분자동역학모의방법연구료4충부식개질입자(H_2O,H_3O~+,HS~-화Cl~-)재6충불동완기련장적1-(2-간을기)-2-완기-미서람완식제막중적확산행위.계산료부식개질입자재불동완식제막중적확산계수、 막적자유체적분수、입자여막적상호작용능등,병대완식제막억제부식개질입자확산행위적미관궤리진행료분석.계산결과표명,6충완식제막균가유효조애부식개질입자향금속표면적확산,종이체도억제혹연완부식적목적;수완기련장적증가,완식제막대부식개질입자확산행위적억제능력축점증강;동충완식제막대정부리자H_3O~+,HS~-화Cl~-비대중성적H_2O분자구유경강적확산억제능력.
The diffusion behavior of four corrosive media(H_2O, H_3O~+, HS~-, and Cl~-) in membranes formed by six 1-(2-hydroxyehtyl)-2-alkyl-imidazoline compounds with various alkyl chain lengths was investigated with molecular dynamics(MD) simulation. The simulation was performed by calculation of diffusion coefficients of corrosive particles in the membranes, fractional free volumes of the membranes, and the interaction energies between particles and membranes. And the microscopic inhibition mechanism of the membranes for diffusion of corrosive particles was explored. The calculated results showed that all the membranes formed by corrosion inhibitor molecules can effectively prevent the corrosive particles from diffusing to the metal surface, and thus inhibit or delay the corrosion process. With the elongation of alkyl chain length, the inhibitor membranes showed increased capacity for prevention of diffusion of corrosive particles. While membranes formed by identical molecules showed more preferable inhibition performance for cations and anions(H_3O~+, HS~-, and Cl~-) than that for neutral molecule(H_2O).