understanding the properties of amorphous materials with high-performance computing methods

JK Christie - … Transactions of the Royal Society A, 2023 - royalsocietypublishing.org
Amorphous materials have no long-range order in their atomic structure. This makes much
of the formalism for the study of crystalline materials irrelevant, and so elucidating their …

Model-driven design of bioactive glasses: from molecular dynamics through machine learning

M Montazerian, ED Zanotto… - International Materials …, 2020 - journals.sagepub.com
Research in bioactive glasses (BGs) has traditionally been performed through trial-and-error
experimentation. However, several modelling techniques will accelerate the discovery of …

Structure–composition trends in multicomponent borosilicate-based glasses deduced from molecular dynamics simulations with improved B–O and P–O force fields

B Stevensson, Y Yu, M Edén - Physical Chemistry Chemical Physics, 2018 - pubs.rsc.org
We present a comprehensive molecular dynamics (MD) simulation study of composition–
structure trends in a set of 25 glasses of widely spanning compositions from the following …

Medium-range structural organization of phosphorus-bearing borosilicate glasses revealed by advanced solid-state NMR experiments and MD simulations …

Y Yu, B Stevensson, M Eden - The Journal of Physical Chemistry …, 2017 - ACS Publications
The short and intermediate range structures of a large series of bioactive
borophosphosilicate (BPS) glasses were probed by solid-state nuclear magnetic resonance …

Structural role of sodium in borosilicate, phosphosilicate, and borophosphosilicate glasses unveiled by solid-state NMR and MD simulations

Y Yu, B Stevensson, M Eden - The Journal of Physical Chemistry …, 2019 - ACS Publications
We present a comprehensive study of the Na environments in a large ensemble of 32
silicate-based glass compositions from the borosilicate, phosphosilicate, and …

Update on 27Al NMR studies of aluminosilicate glasses

M Eden - Annual reports on NMR spectroscopy, 2020 - Elsevier
Aluminosilicate glasses and melts are of great geological and technological importance.
Significant efforts have been spent for enhancing the insight into their structures. Here magic …

The carbonate and sodium environments in precipitated and biomimetic calcium hydroxy-carbonate apatite contrasted with bone mineral: Structural insights from solid …

OF Yasar, WC Liao, R Mathew, Y Yu… - The Journal of …, 2021 - ACS Publications
Bone mineral consists of calcium hydroxy-carbonate apatite (HCA) that incorporates other
minor cation substituents, primarily Na+ (0.5–0.8 wt%). We examine the carbonate species …

Local structure of glassy lithium phosphorus oxynitride thin films: a combined experimental and ab initio approach

MAT Marple, TA Wynn, D Cheng… - Angewandte Chemie …, 2020 - Wiley Online Library
Lithium phosphorus oxynitride (LiPON) is an amorphous solid‐state lithium ion conductor
displaying exemplary cyclability against lithium metal anodes. There is no definitive …

Structural characterization of bioactive glasses by solid state NMR

H Eckert - Journal of Sol-Gel Science and Technology, 2018 - Springer
Nuclear magnetic resonance (NMR) spectroscopy offers an element-selective, inherently
quantitative and experimentally very flexible approach for the structural elucidation of non …

[HTML][HTML] Probing oxide-based glass structures by solid-state NMR: Opportunities and limitations

M Edén - Journal of Magnetic Resonance Open, 2023 - Elsevier
This Primer critically reviews the possibilities and limitations of probing the short-range
structure of an oxide-based glass by routine magic-angle spinning (MAS) or triple-quantum …