| Atomistic simulations of Epoxy/Water/Aluminum systems using the ReaxFF method | |
| Soleymanibrojeni, Mohammad1,2; Shi, Hongwei1; Liu, Fuchun1; Han, En-Hou1 | |
| Corresponding Author | Shi, Hongwei(hwshi@imr.ac.cn) |
| 2020-02-15 | |
| Source Publication | COMPUTATIONAL MATERIALS SCIENCE
 |
| ISSN | 0927-0256 |
| Volume | 173Pages:11 |
| Abstract | 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. |
| Keyword | Radial distribution function Water self-diffusion Glass transition temperature Alumina interface Aluminum ion hydration shells Water aluminum reaction |
| Funding Organization | National Natural Science Foundation of China |
| DOI | 10.1016/j.commatsci.2019.109424 |
| Indexed By | SCI |
| Language | 英语 |
| Funding Project | National Natural Science Foundation of China[51571202] ; National Natural Science Foundation of China[51001109] |
| WOS Research Area | Materials Science |
| WOS Subject | Materials Science, Multidisciplinary |
| WOS ID | WOS:000506172700054 |
| Publisher | ELSEVIER |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.imr.ac.cn/handle/321006/136692 |
| Collection | 中国科学院金属研究所 |
| Corresponding Author | Shi, Hongwei |
| Affiliation | 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 |
| Recommended Citation 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. |
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