Influence of mineral on the load deformation behavior of polymer in hydroxyapatite-polyacrylic acid nanocomposite biomaterials: A steered molecular dynamics study
Influence of mineral on the load deformation behavior of polymer in hydroxyapatite-polyacrylic acid nanocomposite biomaterials: A steered molecular dynamics study
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DOI：
10.1166/jnn.2008.348
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发表时间：
2008-04-01
影响因子：
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通讯作者：
Katti, Dinesh R.
中科院分区：
文献类型：
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作者：
Bhowmik, Rahul;Katti, Kalpana S.;Katti, Dinesh R.
羟基磷灰石和聚合物的复合材料被广泛研究用于骨替代。为了在人体中发挥令人满意的性能，这些复合材料需要具有生物相容性并表现出最佳的机械性能。复合材料的负载变形行为通常使用实验技术进行研究。然而，载荷变形行为的分子机制尚不清楚。我们使用转向分子动力学来评估聚丙烯酸-羟基磷灰石 (HAP) 复合模型中界面处的载荷变形行为。在靠近 HAP 的地方以恒定速度拉动聚合物 通过比较矿物附近和没有矿物的情况下聚合物的变形行为所获得的结果，发现在靠近 HAP 的地方拉动聚合物所需的能量明显更高。此外，在两种条件下研究了复合材料中载荷传递机制的结构细节。我们的模拟表明，矿物-聚合物相互作用对聚合物的机械响应具有重要作用。
Composites of hydroxyapatite and polymers are widely studied for bone replacement. To perform satisfactorily in the human body, these composites need to be biocompatible and exhibit optimum mechanical properties. The load-deformation behavior of composites is often investigated using experimental techniques. However, the molecular mechanisms of load deformation behavior are not clearly understood. We have used Steered Molecular Dynamics to evaluate the load-deformation behavior at interfaces in polyacrylic acid-hydroxyapatite (HAP) composite models. The polymer is pulled at constant velocity in close proximity of HAP On comparing the results obtained for deformation behavior of polymer in vicinity of mineral and in the absence of mineral, it was found that energy required to pull the polymer in close proximity of HAP is significantly higher. Also, structural details of the load transfer mechanisms in composite were investigated under both conditions. Our simulations indicate that there is a significant role of mineral-polymer interactions on the mechanical response of polymer.