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http://repositorio.ufla.br/jspui/handle/1/41181| Title: | Dynamics, NMR parameters and hyperfine coupling constants of the Fe3O4(100)-water interface: implications for MRI probes |
| Keywords: | Magnetite Iron oxide Molecular dynamics (MD) HFCC Hyperfine coupling constants |
| Issue Date: | Aug-2014 |
| Publisher: | Elsevier |
| Citation: | GONÇALVES, M. A. et al. Dynamics, NMR parameters and hyperfine coupling constants of the Fe3O4(100)-water interface: implications for MRI probes. Chemical Physics Letters, [S.l.], v. 609, p. 88-92, Aug. 2014. DOI: 10.1016/j.cplett.2014.06.030. |
| Abstract: | Magnetite is an iron oxide widely used as contrast agent in MRI, receiving considerable interest from nanoscience and nanotechnology. In this work, the face 1 0 0 of the magnetite structure was studied with water in order to obtain 1H hyperfine coupling constants (HFCCs). Molecular dynamics (MD) calculations were performed using the ReaxFF program and for statistical inefficiency, structures were selected for HFCC and NMR calculations. From our theoretical findings, the magnetite in solution considerably increases the 1H HFCC of water molecules. From our results, it is essential to incorporate the dynamics and solvent effects into NMR calculations of relaxation parameters. |
| URI: | https://www.sciencedirect.com/science/article/abs/pii/S0009261414005351 http://repositorio.ufla.br/jspui/handle/1/41181 |
| Appears in Collections: | DQI - Artigos publicados em periódicos |
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