Atomic-scale clustering inhibits the bioactivity of fluoridated phosphate glasses

Q1 Materials Science

Biomedical Glasses Pub Date : 2019-01-01 DOI:10.1515/bglass-2019-0007

Adja B. R. Touré, E. Mele, J. K. Christie

引用次数: 6

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.

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原子尺度的聚类抑制氟化磷酸盐玻璃的生物活性

摘要本文对磷酸盐玻璃进行了分子动力学模拟，以阐明氟对这些玻璃生物活性的影响。我们开发了一个计算先进的原子间力场，包括氟和氧原子的极化效应。模拟系统的结构表征表明，氟离子仅与钙改性剂阳离子结合，在玻璃结构中形成团簇，从而降低含氟磷酸盐玻璃的生物活性，使其不太适合生物医学应用。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Biomedical Glasses Materials Science-Surfaces, Coatings and Films

自引率

0.00%

发文量

审稿时长

17 weeks

期刊介绍： Biomedical Glasses is an international Open Access-only journal covering the field of glasses for biomedical applications. The scope of the journal covers the science and technology of glasses and glass-based materials intended for applications in medicine and dentistry. It includes: Chemistry, physics, structure, design and characterization of biomedical glasses Surface science and interactions of biomedical glasses with aqueous and biological media Modeling structure and reactivity of biomedical glasses and their interfaces Biocompatibility of biomedical glasses Processing of biomedical glasses to achieve specific forms and functionality Biomedical glass coatings and composites In vitro and in vivo evaluation of biomedical glasses Glasses and glass-ceramics in engineered regeneration of tissues and organs Glass-based devices for medical and dental applications Application of glasses and glass-ceramics in healthcare.