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Analysis of dynamic decomposition for barium dimethyl-naphthalene-sulfonate on an Al3Mg (001) surface from ab-initio molecular dynamics

文献类型：期刊论文

作者Zhong J; Li X; 欧阳文泽; Tian Y
刊名APPLIED SURFACE SCIENCE
出版日期2019-02-01
卷号466页码:772-779
关键词ab-initio molecular dynamics Barium dimethyl-naphthalene-sulfonate The Al3Mg (001) surface Dynamic decomposition Design-of-experiment
ISSN号0169-4332
DOI10.1016/j.apsusc.2018.10.083
英文摘要One important dynamic decomposition pathway for a surface corrosion-inhibitor: barium dimethyl- naphthalene-adfonate, is investigated on a clean Al3Mg (001) binary-alloy surface using ab-initio molecular dynamics based upon density functional theory. Each inhibitor molecule is oriented its functional groups of sulfonic-oxygen bases toward the surface, starting at an initial impact velocity. The dynamic decomposition pathway occurs upon molecular collision with the surface, leading to the decomposed fragments that may clearly represent the initial formation stage of additive thin-film on the surface during a plastic substrate deformation. In addition, three important factors: initial impact speed acting on molecule (kinetic effect An approach of design-of-experiment (DOE) is applied to an analysis of relative importance for each factor and all factor interactions in above, so as to figure out the best way of surface protection. Final DOE analysis indicates that the most significant factor for promoting molecular decomposition on surface is the substrate temperature, i.e., the higher the substrate temperature, the more rapid decomposition of molecule on surface. While initial impact velocity plays a smaller role, and initial molecular orientation performs less importance to molecular decomposition.
分类号一类
WOS关键词ZDDP ANTIWEAR FILMS ; BENZOTRIAZOLE ADSORPTION ; ACETIC-ACID ; ELECTRON ; AL(111) ; SPECTROSCOPY ; STEEL
WOS研究方向Chemistry, Physical ; Materials Science, Coatings & Films ; Physics, Applied ; Physics, Condensed Matter
语种英语
WOS记录号WOS:000452842500092
资助机构Hebei Provincial Department of Science and Technology Support Program [15961006D] ; National Science Foundation [DMR 9619353] ; Doctoral Start-up Fund of North China Institute of Aerospace Engineering [BKY-201405]
其他责任者Zhong, J
源URL[http://dspace.imech.ac.cn/handle/311007/78440]  
专题力学研究所_国家微重力实验室
作者单位1.{Zhong, Jun、Li, Xin、Tian, Yuan} North China Inst Aerosp Engn, Sch Mat Engn, Langfang 065000, Peoples R China
2.{Ouyang, Wenze} Chinese Acad Sci, Inst Mech, Key Lab Micrograv, Beijing 100190, Peoples R China
推荐引用方式
GB/T 7714		 Zhong J,Li X,欧阳文泽,et al. Analysis of dynamic decomposition for barium dimethyl-naphthalene-sulfonate on an Al3Mg (001) surface from ab-initio molecular dynamics[J]. APPLIED SURFACE SCIENCE,2019,466:772-779.
APA Zhong J,Li X,欧阳文泽,&Tian Y.(2019).Analysis of dynamic decomposition for barium dimethyl-naphthalene-sulfonate on an Al3Mg (001) surface from ab-initio molecular dynamics.APPLIED SURFACE SCIENCE,466,772-779.
MLA Zhong J,et al."Analysis of dynamic decomposition for barium dimethyl-naphthalene-sulfonate on an Al3Mg (001) surface from ab-initio molecular dynamics".APPLIED SURFACE SCIENCE 466(2019):772-779.

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来源：力学研究所

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