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Mixed Network Former Effect on Structure, Physical Properties, and Bioactivity of 45S5 Bioactive Glasses: An Integrated Experimental and Molecular Dynamics Simulation Study
The Journal of Physical Chemistry B ( IF 2.8 ) Pub Date : 2018-02-01 00:00:00 , DOI: 10.1021/acs.jpcb.7b12127 Xiaonan Lu 1 , Lu Deng 1 , Caitlin Huntley 1 , Mengguo Ren 1 , Po-Hsuen Kuo 1 , Ty Thomas 1 , Jonathan Chen 1 , Jincheng Du 1
The Journal of Physical Chemistry B ( IF 2.8 ) Pub Date : 2018-02-01 00:00:00 , DOI: 10.1021/acs.jpcb.7b12127 Xiaonan Lu 1 , Lu Deng 1 , Caitlin Huntley 1 , Mengguo Ren 1 , Po-Hsuen Kuo 1 , Ty Thomas 1 , Jonathan Chen 1 , Jincheng Du 1
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Boron-containing bioactive glasses display a strong potential in various biomedical applications lately due to their controllable dissolution rates. In this paper, we prepared a series of B2O3/SiO2-substituded 45S5 bioactive glasses and performed in vitro biomineralization tests with both simulated body fluid and K2HPO4 solutions to evaluate the bioactivities of these glasses as a function of boron oxide to silica substitution. The samples were examined with scanning electron microscopy, X-ray diffraction, and Fourier transform infrared spectrometry after immersing them in the two solutions (simulated body fluid and K2HPO4) up to 3 weeks. It was found that introduction of boron oxide delayed the formation of hydroxyapatite, but all the glasses were shown to be bioactive. Molecular dynamics (MD) simulations were used to complement the experimental efforts to understand the structural changes due to boron oxide to silica substitution by using newly developed partial charge composition-dependent potentials. Local structures around the glass network formers, medium-range structural information, network connectivity, and self-diffusion coefficients of ions were elucidated from MD simulation. Relationships between boron content and glass properties such as structure, density, glass transition temperature, and in vitro bioactivity were discussed in light of both experimental and simulation results.
中文翻译：
混合网络对45S5生物活性玻璃的结构，物理性质和生物活性的影响：集成实验和分子动力学模拟研究
含硼生物活性玻璃由于其可控制的溶解速度，最近在各种生物医学应用中显示出强大的潜力。在本文中，我们制备了一系列由B 2 O 3 / SiO 2改性的45S5生物活性玻璃，并通过模拟体液和K 2 HPO 4溶液进行了体外生物矿化测试，以评估这些玻璃的生物活性与硼的关系。氧化物取代二氧化硅。将样品浸入两种溶液（模拟体液和K 2 HPO 4）最多3周。发现氧化硼的引入延迟了羟基磷灰石的形成，但是所有玻璃均显示出生物活性。使用分子动力学（MD）模拟来补充实验工作，以了解通过使用新开发的部分电荷成分依赖性电势将氧化硼取代为二氧化硅所引起的结构变化。通过MD模拟，阐明了玻璃网络形成物周围的局部结构，中等范围的结构信息，网络连接性以及离子的自扩散系数。根据实验结果和模拟结果，讨论了硼含量与玻璃性能（如结构，密度，玻璃化转变温度和体外生物活性）之间的关系。
更新日期：2018-02-01
中文翻译：
混合网络对45S5生物活性玻璃的结构，物理性质和生物活性的影响：集成实验和分子动力学模拟研究
含硼生物活性玻璃由于其可控制的溶解速度，最近在各种生物医学应用中显示出强大的潜力。在本文中，我们制备了一系列由B 2 O 3 / SiO 2改性的45S5生物活性玻璃，并通过模拟体液和K 2 HPO 4溶液进行了体外生物矿化测试，以评估这些玻璃的生物活性与硼的关系。氧化物取代二氧化硅。将样品浸入两种溶液（模拟体液和K 2 HPO 4）最多3周。发现氧化硼的引入延迟了羟基磷灰石的形成，但是所有玻璃均显示出生物活性。使用分子动力学（MD）模拟来补充实验工作，以了解通过使用新开发的部分电荷成分依赖性电势将氧化硼取代为二氧化硅所引起的结构变化。通过MD模拟，阐明了玻璃网络形成物周围的局部结构，中等范围的结构信息，网络连接性以及离子的自扩散系数。根据实验结果和模拟结果，讨论了硼含量与玻璃性能（如结构，密度，玻璃化转变温度和体外生物活性）之间的关系。
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