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Analysis of dynamic decomposition for barium dimethyl-naphthalene-sulfonate on an Al3Mg (001) surface from ab-initio molecular dynamics
Zhong J; Li X; 欧阳文泽; Tian Y
Source PublicationAPPLIED SURFACE SCIENCE
2019-02-01
Volume466Pages:772-779
ISSN0169-4332
AbstractOne 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.
Keywordab-initio molecular dynamics Barium dimethyl-naphthalene-sulfonate The Al3Mg (001) surface Dynamic decomposition Design-of-experiment
DOI10.1016/j.apsusc.2018.10.083
Indexed BySCI ; EI
Language英语
WOS IDWOS:000452842500092
WOS KeywordZDDP ANTIWEAR FILMS ; BENZOTRIAZOLE ADSORPTION ; ACETIC-ACID ; ELECTRON ; AL(111) ; SPECTROSCOPY ; STEEL
WOS Research AreaChemistry, Physical ; Materials Science, Coatings & Films ; Physics, Applied ; Physics, Condensed Matter
WOS SubjectChemistry ; Materials Science ; Physics
Funding OrganizationHebei 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]
Classification一类
Ranking3
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Document Type期刊论文
Identifierhttp://dspace.imech.ac.cn/handle/311007/78440
Collection国家微重力实验室
Affiliation1.{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
Recommended Citation
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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