首页|期刊简介|投稿指南|分类索引|刊文选读|订阅指南|证明资料|样刊邮寄查询|常见问题解答|联系我们
刘小娥,马保吉. 体液无机离子在镁表面的腐蚀机理[J]. 科学技术与工程, 2021, 21(4): 1318-1326.
刘小娥,马保吉.Microscale corrosion mechanism of magnesium in body fluid with different inorganic ions[J].Science Technology and Engineering,2021,21(4):1318-1326.
体液无机离子在镁表面的腐蚀机理
Microscale corrosion mechanism of magnesium in body fluid with different inorganic ions
投稿时间:2020-05-01  修订日期:2020-11-19
DOI:
中文关键词:  分子动力学  ReaxFF反应分子动力学  模拟体液    腐蚀机理
英文关键词:Molecular molecular dynamics  ReaxFF molecular dynamics  simulated body fluids  Magnesium  corrosion mechanism
基金项目:陕西省重点研发计划资助项目(2018GY-120);陕西省特种加工重点实验室开放(2017SXTZKFJG02);陕西省教育厅重点实验科研计划项目(17JS056)
     
作者单位
刘小娥 西安工业大学机电工程学院
马保吉 西安工业大学机电工程学院
摘要点击次数: 52
全文下载次数: 15
中文摘要:
      采用分子动力学模拟方法计算了体液中无机离子CL-、SO42-、HCO3-和HPO42-在镁表面的腐蚀机理,并用紫外光谱实验对模拟的结果进行进一步解释及验证。对扩散系数的研究结果表明:体系加入无机离子后,无机离子的活性较大,其破坏了水分子的稳定结构,模拟体系的扩散系数明显增大。对径向分布函数的研究结果表明:不同离子溶液与Mg(0001)表面的主要作用力为化学键Mg-O,其会很大程度地破坏镁致密的晶格结构,使镁的表面结构变得疏松有孔。其次,溶液中的CL-、SO42-、HCO3-和HPO42-会通过孔隙进入镁结构内部,通过Mg-CL、Mg-S、Mg-C和Mg-P间相互作用力拉大Mg-Mg的键长,使得其结构更加疏松,进一步加快其腐蚀进程。对反应产物的研究表明,加入CL-以后,MgOXH2X的含量基本没变,但是体系中生成了大量的HCL,使镁的腐蚀大幅度加快。加入SO42-以后,O原子会把Mg原子拉出Mg层,Mg原子会溶入溶液,从而使镁层腐蚀。加入HCO3-以后,HCO3-会和已经遭到破坏的水分子的O原子结合重新生成H2O和CO2, 而另一方面,HCO3-会对H2O产生破坏,生成H3CO4。一方面,Mg会和水分子结合,引起镁的腐蚀,另一方面,弱酸H3CO4也会引起镁的腐蚀,但其影响作用很小。HPO42-的加入,生成的MgOXH2X很少,对镁腐蚀的影响作用很微弱。弱酸H2PO4的生成,对镁的腐蚀作用的影响也不明显、很微弱。
英文摘要:
      molecular dynamics simulation method was used to calculate the diffusion characteristics of inorganic ions in vivo CL-、SO42-、HCO3- and HPO42- on the surface of magnesium,and the simulation results were further explained and verified by ultraviolet spectrum experiment. The results of the study on the diffusion coefficient show that the activity of inorganic ions is greater after the addition of inorganic ions to the system,which destroys the stable structure of water molecules, and the diffusion coefficient of the simulation system increases obviously. Studies of the reaction products show that,the main force on the surface of different ionic solutions and Mg(0001) is the chemical bond Mg-O, which will largely destroy the dense lattice structure of magnesium and make the surface structure of magnesium loose and porous. Secondly, CL- ions, SO42- ions, HCO3- ions and HPO42- ions in the solution will enter the magnesium structure through the pores, and the interaction between Mg-CL, Mg-S, Mg-C and Mg-P will enlarge the bond length of Mg-Mg, making the structure more porous and further accelerating the corrosion process. Studies on the reaction products showed that after adding CL-, the content of MgOXH2X was basically unchanged, but a large amount of HCL was generated in the system, which greatly accelerated the corrosion of magnesium. When SO42- is added, the O atom will pull the Mg atom out of the Mg layer, and the Mg atom will dissolve into the solution, thus causing the magnesium layer to corrode. When HCO3- is added, it will combine with the O atom of the damaged water molecule to regenerate H2O and CO2. On the other hand, HCO3- will destroy H2O and produce H3CO4. On the one hand, Mg will bind to water molecules, causing corrosion of magnesium, on the other hand, the weak acid H3CO4 will also cause corrosion of magnesium, but its effect is very small. With the addition of HPO42-, little MgOXH2X was generated and the effect on magnesium corrosion was very weak. The formation of weak acid H2PO4 has no obvious effect on the corrosion of magnesium.
查看全文  查看/发表评论  下载PDF阅读器
关闭
你是第35612959位访问者
版权所有:科学技术与工程编辑部
主管:中国科学技术协会    主办:中国技术经济学会
Tel:(010)62118920 E-mail:stae@vip.163.com
京ICP备05035734号-4
技术支持:本系统由北京勤云科技发展有限公司设计

京公网安备 11010802029091号