The Bearings from Rare-Earth (RE = La, Lu, Sc, Y) Cations on the Oxygen Environments in Aluminosilicate Glasses: A Study by Solid-State 17O NMR, Molecular Dynamics Simulations, and DFT Calculations

2016 ◽  
Vol 120 (24) ◽  
pp. 13181-13198 ◽  
Author(s):  
Aleksander Jaworski ◽  
Baltzar Stevensson ◽  
Mattias Edén
Keyword(s):  
Molecular Dynamics ◽  
Rare Earth ◽  
Solid State ◽  
Dft Calculations ◽  
Molecular Dynamics Simulations ◽  
17O Nmr ◽  
Aluminosilicate Glasses ◽  
Dynamics Simulations

A combined 77Se NMR and molecular dynamics contribution to the structural understanding of the chalcogenide glasses

2014 ◽  
Vol 16 (33) ◽  
pp. 17975-17982 ◽  
Author(s):  
Kateryna Sykina ◽  
Bruno Bureau ◽  
Laurent Le Pollès ◽  
Claire Roiland ◽  
Michaël Deschamps ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Solid State ◽  
Dft Calculations ◽  
Molecular Dynamics Simulations ◽  
Chalcogenide Glasses ◽  
Natural Abundance ◽  
Dynamics Simulations

Fully-relaxed solid-state 77Se NMR experiments on isotopically enriched and natural abundance samples, molecular dynamics simulations and DFT calculations have been performed for a better understanding of the chalcogenide glasses.

scholarly journals The Structure of Gd3+-Doped Li2O and K2O Containing Aluminosilicate Glasses from Molecular Dynamics Simulations

Materials ◽  
2021 ◽  
Vol 14 (12) ◽  
pp. 3265
Author(s):  
Mohamed Zekri ◽  
Andreas Herrmann ◽  
Andreas Erlebach ◽  
Kamel Damak ◽  
Christian Rüssel ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Rare Earth ◽  
Molecular Dynamics Simulations ◽  
Rare Earth Ions ◽  
Large Set ◽  
Ionic Radii ◽  
Network Modifier ◽  
Aluminosilicate Glasses ◽  
Medium Range ◽  
Dynamics Simulations

Understanding the atomic structure of glasses is critical for developing new generations of materials with important technical applications. In particular, the local environment of rare-earth ions and their distribution and clustering is of great relevance for applications of rare earth-containing glasses in photonic devices. In this work, the structure of Gd2O3 doped lithium and potassium aluminosilicate glasses is investigated as a function of their network modifier oxide (NMO–Li2O, K2O) to aluminum oxide ratio using molecular dynamics simulations. The applied simulation procedure yields a set of configurations, the so-called inherent structures, of the liquid state slightly above the glass transition temperature. The generation of a large set of inherent structures allows a statistical sampling of the medium-range order of the Gd3+ ions with less computational effort compared to other simulation methods. The resulting medium-range atomic structures of network former and modifier ions are in good agreement with experimental results and simulations of similar glasses. It was found that increasing NMO/Al ratio increases the network modifier coordination number with non-bridging oxygen sites and reduces the overall stability of the network structure. The fraction of non-bridging oxygen sites in the vicinity of Gd3+ ions increases considerably with decreasing field strength and increasing concentration of the network modifier ions. These correlations could be confirmed even if the simulation results of alkaline earth aluminosilicate glasses are added to the analysis. In addition, the structure predictions generally indicate a low driving force for the clustering of Gd3+. Here, network modifier ions of large ionic radii reduce the probability of Gd–O–Gd contacts.

Lipid Dynamics Studied by Calculation of 31P Solid-State NMR Spectra Using Ensembles from Molecular Dynamics Simulations

2014 ◽  
Vol 118 (19) ◽  
pp. 5119-5129 ◽  
Author(s):  
Sara K. Hansen ◽  
Mikkel Vestergaard ◽  
Lea Thøgersen ◽  
Birgit Schiøtt ◽  
Niels Chr. Nielsen ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Solid State ◽  
Molecular Dynamics Simulations ◽  
Solid State Nmr ◽  
Nmr Spectra ◽  
Lipid Dynamics ◽  
Dynamics Simulations
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