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

doi:10.1016/j.apsusc.2018.10.083

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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
发表期刊	APPLIED SURFACE SCIENCE
	2019-02-01
卷号	466 页码:772-779
ISSN	0169-4332
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.
关键词	ab-initio molecular dynamics Barium dimethyl-naphthalene-sulfonate The Al3Mg (001) surface Dynamic decomposition Design-of-experiment
DOI	10.1016/j.apsusc.2018.10.083
收录类别	SCI ; EI
语种	英语
WOS记录号	WOS:000452842500092
关键词[WOS]	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
WOS类目	Chemistry ; Materials Science ; Physics
项目资助者	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]
论文分区	一类
力学所作者排名	3
RpAuthor	Zhong, J
引用统计	被引频次：2[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://dspace.imech.ac.cn/handle/311007/78440
专题	微重力重点实验室
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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