B2O3/SiO2 substitution effect on structure and properties of Na2O-CaO-SrO-P2O5-SiO2 bioactive glasses from molecular dynamics simulations.
作者： Mengguo Ren , Xiaonan Lu , Lu Deng , Po-Hsuen Kuo , Jincheng Du
DOI: 10.1039/C7CP08358K
关键词: Bond length 、 Thermodynamics 、 Molecular geometry 、 Ion 、 Molecular dynamics 、 Glass transition 、 Substitution effect 、 Materials science 、 Differential scanning calorimetry 、 Diffusion
摘要: The effect of B2O3/SiO2 substitution in SrO-containing 55S4.3 bioactive glasses on glass structure and properties, such as ionic diffusion transition temperature, was investigated by combining experiments molecular dynamics simulations with newly developed potentials. Both short-range (such bond length angle) medium-range polyhedral connection ring size distribution) structures were determined a function composition. simulation results used to explain the experimental for properties temperature bioactivity. fraction bridging oxygen increased linearly increasing B2O3 content, resulting an increase overall network connectivity. Ion behavior found be sensitive changes composition trend change level is also dependent. differential scanning calorimetry (DSC) show decrease (Tg) content. This explained ion coefficient energy barrier melts, suggested high-temperature range (above Tg) calculations increases. In low-temperature (below Tg), Ea modifier ions substitution, which can Vibrational density states (VDOS) calculated spectral feature result substitution. bioactivity discussed pH value release boric acid into solution.
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