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首页> 外文期刊>The journal of physical chemistry, C. Nanomaterials and interfaces >Molecular dynamics simulation of the energetics and structure of layered double hydroxides intercalated with carboxylic acids
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Molecular dynamics simulation of the energetics and structure of layered double hydroxides intercalated with carboxylic acids

机译：插入羧酸的层状双氢氧化物的能量和结构的分子动力学模拟

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摘要

Molecular dynamics (MD) simulation of the Mg/Al (3: 1) layered double hydroxide (LDH), hydrotalcite (HT), containing the monocarboxylic acids formate, acetate, and propanoate as the charge balancing interlayer anions provides new molecular-scale insight into the interlayer structure, hydrogen bonding, and energetics of hydration and consequent swelling of LDH compounds containing organic molecules and biomolecules with carboxylate functional groups. As for citrate-HT (Kumar, P. P.; Kalinichev, A. G.; Kirkpatrick, R. J. J. Phys. Chem. B 2006, 110, 3841), the hydration energy of these systems as a function of water content has no distinct minima, indicating the absence of energetically well-defined structural states with specific water contents. The hydration energies, however, approach the energy of bulk liquid water at lower water contents than for citrate-HT, suggesting that synthesis strategies involving delamination of the hydroxide layers in water are likely to be more successful using starting compounds containing larger molecules with multiple carboxylate groups. This result is consistent with recent experimental observations of the delamination of lactate-HT (Hibino, T.; Kobayashi, W. J. Mater. Chem. 2005, 15, 653. Jaubertie, C.; Holgado, M. J.; San Roman, M. S.; Rives, V. Chem. Mater. 2006, 18, 3114). The structural behavior of carboxylate anions in LDH interlayers is directly related to the energetic relationships, with electrostatic interactions and the H-bonding between the -COO(-)sites of the anions, the M-OH sites of the metal hydroxide sheets, and the interlayer H2O molecules playing dominant roles. The hydrogen bonds donated to the anions from water molecules are energetically preferable to those from M-OH sites, resulting in decreasing occurrence of the anions in inner-sphere coordination environments to the hydroxide sheets with increasing water content.
机译：Mg / Al（3：1）层状双氢氧化物（LDH），水滑石（HT）的分子动力学（MD）模拟，其中含有甲酸，乙酸盐和丙酸一元羧酸作为电荷平衡的层间阴离子，提供了新的分子尺度见解进入层间结构，氢键，水合能量以及随之而来的含有有机分子和带有羧酸盐官能团的生物分子的LDH化合物溶胀。至于柠檬酸盐-HT（Kumar，PP; Kalinichev，AG; Kirkpatrick，RJJ Phys.Chem.B 2006，110，3841），这些系统的水合能与水含量的关系没有明显的最小值，表明不存在能量明确定义的特定水含量的结构状态。然而，水合能在低于柠檬酸-HT的情况下接近较低水含量的大量液态水的能量，这表明使用包含较大分子和多个羧酸盐的起始化合物，涉及水中氢氧化物层分层的合成策略可能会更成功。组。该结果与乳酸-HT分层的最新实验观察结果一致（Hibino，T .; Kobayashi，WJ Mater。Chem。2005，15，653. Jaubertie，C .; Holgado，MJ; San Roman，MS; Rives， V.Chem.Mater.2006，18，3114）。 LDH中间层中羧酸根阴离子的结构行为与能量关系直接相关，具有静电相互作用以及阴离子的-COO（-）位，金属氢氧化物片的M-OH位和氢键之间的H键。层间H2O分子起主导作用。从能量上讲，从水分子提供给阴离子的氢键在能量上优于从M-OH位置提供给氢离子的氢键，从而随着水含量的增加，减少了在内球配位环境中阴离子与氢氧化物片的发生。

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