Atomistic simulations of Epoxy/Water/Aluminum systems using the ReaxFF method

doi:10.1016/j.commatsci.2019.109424

IMR OpenIR

	Atomistic simulations of Epoxy/Water/Aluminum systems using the ReaxFF method
	Soleymanibrojeni, Mohammad 1,2; Shi, Hongwei 1; Liu, Fuchun 1; Han, En-Hou 1
通讯作者	Shi, Hongwei(hwshi@imr.ac.cn)
	2020-02-15
发表期刊	COMPUTATIONAL MATERIALS SCIENCE
ISSN	0927-0256
卷号	173 页码:11
摘要	The molecular dynamics (MD) method can be a reliable tool for studying of organic coating/metallic substrate systems, however its accuracy is limited to the force field governing the dynamics of systems. These systems can be divided into three parts: (i) organic phase, (ii) substrate, (iii) interface between the organic phase and substrate. In this work, three recent ReaxFF descriptions were selected. A set of complex experimental data and density functional calculations was selected as the reference point. The density and structural analysis of a wide range of crystalline organic compounds were studied. The density, structural analysis, and self-diffusion constant of water at room temperature were obtained. The glass transition temperature of three different cross-linked epoxy were obtained and compared with the reported experimental results. The interaction energies of different configurations of epoxy and water over an alumina substrate were studied. Additionally, the reaction of water with aluminum was studied. The accuracy of these ReaxFF descriptions in reproducing the reference data was assessed. The results show there is a single ReaxFF description for accurate simulation of C/H/N/O/Al systems, which enables atomistic simulations of complex epoxy coatings/aluminum substrates systems.
关键词	Radial distribution function Water self-diffusion Glass transition temperature Alumina interface Aluminum ion hydration shells Water aluminum reaction
资助者	National Natural Science Foundation of China
DOI	10.1016/j.commatsci.2019.109424
收录类别	SCI
语种	英语
资助项目	National Natural Science Foundation of China[51571202] ; National Natural Science Foundation of China[51001109]
WOS研究方向	Materials Science
WOS类目	Materials Science, Multidisciplinary
WOS记录号	WOS:000506172700054
出版者	ELSEVIER
引用统计	被引频次：14[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/136692
专题	中国科学院金属研究所
通讯作者	Shi, Hongwei
作者单位	1.Chinese Acad Sci, Inst Met Res, CAS Key Lab Nucl Mat & Safety Assessment, Shenyang 110016, Peoples R China 2.Univ Sci & Technol China, Hefei 230026, Peoples R China
推荐引用方式 GB/T 7714	Soleymanibrojeni, Mohammad,Shi, Hongwei,Liu, Fuchun,et al. Atomistic simulations of Epoxy/Water/Aluminum systems using the ReaxFF method[J]. COMPUTATIONAL MATERIALS SCIENCE,2020,173:11.
APA	Soleymanibrojeni, Mohammad,Shi, Hongwei,Liu, Fuchun,&Han, En-Hou.(2020).Atomistic simulations of Epoxy/Water/Aluminum systems using the ReaxFF method.COMPUTATIONAL MATERIALS SCIENCE,173,11.
MLA	Soleymanibrojeni, Mohammad,et al."Atomistic simulations of Epoxy/Water/Aluminum systems using the ReaxFF method".COMPUTATIONAL MATERIALS SCIENCE 173(2020):11.