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首页> 外文期刊>Philosophical magazine: structure and properties of condensed matter >Molecular dynamics computer simulations of the effects of hydrogen bonding on the properties of layered double hydroxides intercalated with organic acids
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Molecular dynamics computer simulations of the effects of hydrogen bonding on the properties of layered double hydroxides intercalated with organic acids

机译：分子动力学计算机模拟氢键对插入有机酸的层状双氢氧化物性质的影响

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Anion exchange capabilities of layered double hydroxides (LDHs) make them uniquely suitable for the creation of bio-inorganic nanocomposites, with amino acids and DNA fragments occurring as negatively charged species at most pH values. To better understand molecular-level structural, thermodynamic and kinetic aspects of their interactions with LDHs, we have performed molecular dynamics (MD) computer simulations of glutamate(1~-) and glutamate(2~-) intercalated in Mg-Al LDH. The results are compared with previous simulations of the hydration and swelling behaviour of similar LDHs intercalated with other organic anions (formate, acetate, propanoate and citrate). The MD simulations provide important insight into the interpretation of NMR and X-ray diffraction data for the same systems. The organic species interact with the LDH layers principally via electrostatic and van der Waal's forces, and the hydrated interlayer galleries are stabilised via the development of an integrated hydrogen-bonding network among the anions, water molecules and OH-groups of the LDH layers. Deprotonated carboxylate groups are the primary strong H-bond acceptors, whereas, for glutamate(2~-), the amino groups are additional H-bond acceptors from the LDH surface. On the other hand, the protonated amine groups of glutamate(1~-) serve as additional strong H-bond donors in the interlayer, responsible for up to 1/6 of all H-bonds formed by each carboxylic group in the interlayer. The organic species preferably accept H-bonds from H_2O molecules rather than from surface OH-groups due to structural restrictions on the development of tetrahedrally coordinated H-bonding environments for the carboxylate groups at the surface.
机译：层状双氢氧化物（LDH）的阴离子交换能力使其特别适合于创建生物无机纳米复合材料，其中氨基酸和DNA片段在大多数pH值下均带有负电荷。为了更好地了解它们与LDH相互作用的分子级结构，热力学和动力学方面，我们对嵌入Mg-Al LDH中的谷氨酸（1〜-）和谷氨酸（2〜-）进行了分子动力学（MD）计算机模拟。将结果与先前模拟的类似LDH与其他有机阴离子（甲酸盐，乙酸盐，丙酸盐和柠檬酸盐）插入的水合和溶胀行为进行了比较。 MD仿真为相同系统的NMR和X射线衍射数据的解释提供了重要的见识。有机物主要通过静电力和范德华力与LDH层相互作用，并且通过在LDH层的阴离子，水分子和OH-基团之间形成集成的氢键网络，使水合的层间画廊稳定。去质子化的羧酸盐基团是主要的强H键受体，而对于谷氨酸（2-），氨基是LDH表面上的其他H键受体。另一方面，谷氨酸（1-）的质子化胺基在中间层中充当额外的强H键供体，占中间层中每个羧基形成的所有H键的1/6。有机物优选接受来自H_2O分子而不是来自表面OH-基团的H键，这是由于对表面上的羧酸酯基团的四面体配位的H键形成环境的结构限制。

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