Molecular Dynamics Investigation of Halide-Containing Phospho-Silicate Bioactive Glasses
发布时间：2018-09-12
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发表刊物：J. Phys. Chem. B
摘要：Oxyhalide-containing silicate glasses have been receiving increasing attention in recent years due to their extensive medical and dental applications. This manuscript reports the first detailed structural investigation using MD simulations in the context of chloride- and mixed-fluoride/chloride-containing phospho-silicate bioactive glasses. It is shown that adding fluoride, chloride, and mixed fluoride and chloride has not altered the Qn silicate distribution and phosphorus speciation significantly in all of the glasses investigated. The Q2 silicon species is the predominant species with small
备注：DOI:10.1021/acs.jpcb.8b00547
合写作者：Alfonso Pedone；Xiaojing Chen；Robert Hill；Natalia Karpukhina
论文类型：基础研究
学科门类：材料科学与工程
文献类型：J
卷号：122
期号：11
页面范围：2940-2948
是否译文：否
发表时间：2018-03-02