Abstract
Abstract Here, molecular dynamics simulations have been carried out on phosphate glasses to clarify the previously debated influence of fluoride on the bioactivity of these glasses. We developed a computationally advanced inter-atomic force field including polarisation effects of the fluorine and oxygen atoms. Structural characterisations of the simulated systems showed that fluoride ions exclusively bond to the calcium modifier cations creating clusters within the glass structure and therefore decreasing the bioactivity of fluoridated phosphate glasses, making them less suitable for biomedical applications.
Highlights
Bioactive phosphate glasses (PGs) are amorphous materials which induce a physiological response once implanted in the body [1, 2]
When we take into account the small amount of fluorine that we have put in our models a configuration where five fluorine atoms are bonded to one phosphorus atom is very unlikely
We aim to characterise the atomic structure of fluoridated phosphate glasses and the effect that the addition of fluorine will have on the bioactivity
Summary
Bioactive phosphate glasses (PGs) are amorphous materials which induce a physiological response once implanted in the body [1, 2]. We focus on bioactive glasses containing fluoride which is beneficial in dentistry as it prevents caries (tooth decay) [2, 20, 21]. Fluoride ions cause fluorapatite to form in physiological solutions [22, 23]. This fluoridated form of hydroxyapatite, which is the main component of the tooth, is more stable against acid attacks than hydroxyapatite [24]
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