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 …

Nanostructured bioactive glasses: A bird's eye view on cancer therapy

S Kargozar, A Moghanian, A Rashvand… - Wiley …, 2023 - Wiley Online Library
Bioactive glasses (BGs) arewell known for their successful applications in tissue
engineering and regenerative medicine. Recent experimental studies have shown their …

High resolution X-ray Photoelectron Spectroscopy (XPS) study of K2O–SiO2 glasses: Evidence for three types of O and at least two types of Si

R Sawyer, HW Nesbitt, RA Secco - Journal of Non-Crystalline Solids, 2012 - Elsevier
High resolution O 1s, K 2p and Si 2p XPS Spectra were collected for a series of potassium
silicate glasses ranging in composition from 10mol% to 35mol% K2O. The mole fraction of …

Structure of strontium aluminosilicate glasses from molecular dynamics simulation, neutron diffraction, and nuclear magnetic resonance studies

T Charpentier, K Okhotnikov, AN Novikov… - The Journal of …, 2018 - ACS Publications
The structure of strontium glasses with the composition (SiO2) 1–2 x (Al2O3) x (SrO) x
(R=[SrO]/[Al2O3]= 1) and (SiO2) 1–4 x (Al2O3) x (SrO) 3 x (R= 3) has been explored …

The structure of fluoride-containing bioactive glasses: new insights from first-principles calculations and solid state NMR spectroscopy

A Pedone, T Charpentier, MC Menziani - Journal of Materials …, 2012 - pubs.rsc.org
Fluoride-containing bioactive glasses are attracting particular interest in many fields of
dentistry and orthopedics because they combine the bone-bonding ability of bioactive …

Multiscale mechanics of yttria film formation during plasma spray coating

Y Kim, JH Kim, JW Han, J Choi - Applied Surface Science, 2022 - Elsevier
In this study, we proposed a multiscale analysis method that integrates the direct simulation
Monte Carlo (DSMC) method and all-atom molecular dynamics (MD) simulation to …

Glass Formation and Structure–Property–Composition Relations of the RE2O3–Al2O3–SiO2 (RE=La, Y, Lu, Sc) Systems

S Iftekhar, J Grins, PN Gunawidjaja… - Journal of the American …, 2011 - Wiley Online Library
We report the glass‐forming regions of the ternary Lu2O3–Al2O3–SiO2 and Sc2O3–Al2O3–
SiO2 systems. The density, molar volume, compactness, Vickers hardness, refractive index …

[HTML][HTML] Investigating structural features which control the dissolution of bioactive phosphate glasses: Beyond the network connectivity

JK Christie, RI Ainsworth, NH de Leeuw - Journal of Non-Crystalline Solids, 2016 - Elsevier
We have used classical molecular dynamics simulations to characterise the structure of
three compositions of silver-containing phosphate glasses with 45 mol% P 2 O 5, 30 mol …

Fluorine Environment in Bioactive Glasses: ab Initio Molecular Dynamics Simulations

JK Christie, A Pedone, MC Menziani… - The journal of physical …, 2011 - ACS Publications
Fluorinated bioactive glasses (FBGs) combine the antibacterial properties of fluorine with the
biological activity of phosphosilicate glasses. Because their biomedical application depends …

Clustering of fluoride and phosphate ions in bioactive glass from computer simulation

JK Christie - … Transactions of the Royal Society A, 2023 - royalsocietypublishing.org
In order to understand the nature of ionic clustering in bioactive glass compositions,
computer simulation was used to model four different compositions of bioactive glass with …