Atomistic simulations of Epoxy/Water/Aluminum systems using the ReaxFF method
Soleymanibrojeni, Mohammad1,2; Shi, Hongwei1; Liu, Fuchun1; Han, En-Hou1
Corresponding AuthorShi, Hongwei(
AbstractThe 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.
KeywordRadial distribution function Water self-diffusion Glass transition temperature Alumina interface Aluminum ion hydration shells Water aluminum reaction
Funding OrganizationNational Natural Science Foundation of China
Indexed BySCI
Funding ProjectNational Natural Science Foundation of China[51571202] ; National Natural Science Foundation of China[51001109]
WOS Research AreaMaterials Science
WOS SubjectMaterials Science, Multidisciplinary
WOS IDWOS:000506172700054
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Cited Times:4[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Corresponding AuthorShi, Hongwei
Affiliation1.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
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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.
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