Extended Czjzek model applied to NMR parameter distributions in sodium metaphosphate glass
The extended Czjzek model (ECM) is applied to the distribution of NMR parameters of a simple glass model (sodium metaphosphate, NaPO3) obtained by molecular dynamics (MD) simulations. Accurate NMR tensors, electric field gradient (EFG) and chemical shift anisotropy (CSA) are calculated from density...
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| Veröffentlicht in: | Journal of physics. Condensed matter 2013-06, Vol.25 (25), p.255402-255402 |
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| container_title | Journal of physics. Condensed matter |
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| creator | Vasconcelos, Filipe Cristol, Sylvain Paul, Jean-François Delevoye, Laurent Mauri, Francesco Charpentier, Thibault Le Caër, Gérard |
| description | The extended Czjzek model (ECM) is applied to the distribution of NMR parameters of a simple glass model (sodium metaphosphate, NaPO3) obtained by molecular dynamics (MD) simulations. Accurate NMR tensors, electric field gradient (EFG) and chemical shift anisotropy (CSA) are calculated from density functional theory (DFT) within the well-established PAW/GIPAW framework. The theoretical results are compared to experimental high-resolution solid-state NMR data and are used to validate the considered structural model. The distributions of the calculated coupling constant CQ ∝ |Vzz| and the asymmetry parameter ηQ that characterize the quadrupolar interaction are discussed in terms of structural considerations with the help of a simple point charge model. Finally, the ECM analysis is shown to be relevant for studying the distribution of CSA tensor parameters and gives new insight into the structural characterization of disordered systems by solid-state NMR. |
| doi_str_mv | 10.1088/0953-8984/25/25/255402 |
| format | Article |
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Accurate NMR tensors, electric field gradient (EFG) and chemical shift anisotropy (CSA) are calculated from density functional theory (DFT) within the well-established PAW/GIPAW framework. The theoretical results are compared to experimental high-resolution solid-state NMR data and are used to validate the considered structural model. The distributions of the calculated coupling constant CQ ∝ |Vzz| and the asymmetry parameter ηQ that characterize the quadrupolar interaction are discussed in terms of structural considerations with the help of a simple point charge model. 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Condensed matter</title><addtitle>JPhysCM</addtitle><addtitle>J. Phys.: Condens. Matter</addtitle><description>The extended Czjzek model (ECM) is applied to the distribution of NMR parameters of a simple glass model (sodium metaphosphate, NaPO3) obtained by molecular dynamics (MD) simulations. Accurate NMR tensors, electric field gradient (EFG) and chemical shift anisotropy (CSA) are calculated from density functional theory (DFT) within the well-established PAW/GIPAW framework. The theoretical results are compared to experimental high-resolution solid-state NMR data and are used to validate the considered structural model. The distributions of the calculated coupling constant CQ ∝ |Vzz| and the asymmetry parameter ηQ that characterize the quadrupolar interaction are discussed in terms of structural considerations with the help of a simple point charge model. 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The distributions of the calculated coupling constant CQ ∝ |Vzz| and the asymmetry parameter ηQ that characterize the quadrupolar interaction are discussed in terms of structural considerations with the help of a simple point charge model. Finally, the ECM analysis is shown to be relevant for studying the distribution of CSA tensor parameters and gives new insight into the structural characterization of disordered systems by solid-state NMR.</abstract><cop>Bristol</cop><pub>IOP Publishing</pub><pmid>23719213</pmid><doi>10.1088/0953-8984/25/25/255402</doi><tpages>19</tpages><orcidid>https://orcid.org/0000-0002-3034-1389</orcidid><orcidid>https://orcid.org/0000-0003-1935-1428</orcidid><orcidid>https://orcid.org/0000-0003-3146-9365</orcidid></addata></record> |
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| source | Institute of Physics Journals |
| subjects | Condensed Matter Condensed matter: structure, mechanical and thermal properties Disordered solids Electrochemical machining Exact sciences and technology Glass Glasses Mathematical analysis Mathematical models Nuclear magnetic resonance Physics Sodium Soft Condensed Matter Structure of solids and liquids crystallography Tensors |
| title | Extended Czjzek model applied to NMR parameter distributions in sodium metaphosphate glass |
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