Dynamical descriptors of bioactivity: a correlation between chemical durability and ion migration in biodegradable glasses

文献情報

出版日 2017-02-21

DOI 10.1039/C6CP07203H

インパクトファクター 3.676

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要旨

Ion migration in two fluorinated bioactive glasses of significantly different durability was modeled through molecular dynamics simulations. Whereas the very different biodegradation of these glasses cannot be explained on the basis of their structural features alone, the analysis of the diffusive data highlights a strong connection between the glass durability determined experimentally and the activation barriers for ion diffusion extracted by the simulations, clarifying the source of the different solubility and suggesting that “dynamical” descriptors of bioactivity could represent a key tool to predict the macroscopic behavior of a biomaterial, in some cases more effectively than with the current structural descriptors.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.