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组氨酸插层锌铝水滑石的分子动力学模拟及其缓释历程

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Abstract:

通过构建组氨酸插层锌铝水滑石的周期性模型,利用分子动力学方法对体系的结构参数和水合过程进行模拟。结果表明随着水含量的升高,层间距dc呈线性增加,当水含量Nw为2~3时,dc值与X射线衍射及元素分析结论相吻合,说明模拟过程对实际水合历程具有良好的预测性。进而由氢键模拟预测体系的水合历程水分子首先衔接部分阴离子和层板,然后逐渐与层板形成更多的氢键而将阴离子和层板分隔,最后在层板与阴离子之间排布成层。水合能逐渐升高并最终趋于平衡,平衡值仍低于体相水的势能。利用模拟所得的水合性质解释了组氨酸缓释曲线的变化过程,组氨酸之所以释放缓慢且饱和释放值仅为60%,可能与体系较低的平衡水合能和自身的氢键形成规律及分子结构有关。

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