Quantitative structure-property relationships of potentially bioactive fluoro phospho-silicate glasses.
In this work, the glass transition temperature and chemical durability of bioactive phospho-silicate glasses were experimentally determined and correlated to the structural descriptor Fnet derived from classical molecular dynamics simulations. The replacement of CaF2 for Na2O in the parent glass 45S5 enhances both chemical durability and density, while the replacement of CaF2 for CaO lowers chemical durability. The proposed descriptor, Fnet, provides satisfactorily correlations with glass transition temperature and chemical durability over a wide range of compositions.
Lusvardi
G
G
Department of Chemistry, University of Modena and Reggio Emilia, Via G. Campi 183, 41100 Modena, Italy.
Malavasi
G
G
Tarsitano
F
F
Menabue
L
L
Menziani
M C
MC
Pedone
A
A
D017610:Calcium Compounds / Q000737:chemistry; D002124:Calcium Fluoride / Q000737:chemistry; D005461:Fluorine / Q000737:chemistry*; D005898:Glass / Q000737:chemistry*; D010087:Oxides / Q000737:chemistry; D044367:Phase Transition; D010758:Phosphorus / Q000737:chemistry*; D021281:Quantitative Structure-Activity Relationship; D017640:Silicates / Q000737:chemistry*; D017670:Sodium Compounds / Q000737:chemistry; D044366:Transition Temperature; D014867:Water / Q000737:chemistry
D017610:Calcium Compounds; D010087:Oxides; D017640:Silicates; D017670:Sodium Compounds; D014867:Water; D010758:Phosphorus; D005461:Fluorine; C096707:sodium oxide; C016538:lime; D002124:Calcium Fluoride