简单阴离子及谷氨酸插层LDHs功能材料的理论计算模拟研究
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摘要
层状双金属氢氧化物(Layered Double Hydroxides,简写为LDHs),又称阴离子粘土或水滑石类化合物,是一种具有特殊层状构型的功能材料。由于该材料主体层板元素的可调控性和层间客体的可交换性,为此类材料的迅速发展提供了广阔的空间,使其在离子交换、吸附、催化、医药、光、电、磁等多个领域展现出广阔的应用前景。
简单无机阴离子插层水滑石的密度泛函理论研究:通过模拟简单无机阴离子F~-, Cl~-, Br~-, I~-, OH~-, NO_3~-, IO_3~-, Cl_O4~-插层水滑石的微观结构,深入讨论客体阴离子与主体层板的相互作用、成键、态密度、电子性质等。层板的金属阳离子与羟基之间不仅存在离子键作用也存在共价键作用。LDHs-X主客体间存在着较强的超分子作用,主要包括静电和氢键作用。当层间阴离子为简单的卤素阴离子时,主客体相互作用力强度与卤素阴离子的电负性强度变化方向相一致,体系的LUMO轨道弥散在整个层间区域。当层间阴离子为较为复杂的阴离子时,该顺序与层间阴离子的中心原子及与其结合的原子,两者之间电负性差值的绝对值大小相一致,体系的LUMO轨道几乎定域在层间阴离子上。金属阳离子的p轨道和客体阴离子的s轨道对整个体系的离子键部分贡献较大,而金属阳离子的s轨道和客体阴离子的p轨道对体系的共价键部分贡献较大。LDHs-X体系中存在多重氢键,单个普通氢键的强度强于单个多重氢键,但多个多重氢键会使层间阴离子与层板羟基间产生较单个普通氢键更强的作用。
镁铝水滑石限域空间中Cl~-与H_2O的超分子作用研究:通过模拟简单无机阴离子插层水滑石的微观结构,在层间加入不同个数的水分子,深入讨论客体阴离子、层间水分子以及主体层板三者之间的相互作用、成键、氢键分布、电子性质等。随着水分子数的增加,LDHs-Cl~-的层间距逐渐增大后趋于平衡。水合过程中氢键作用比静电作用更占优势,Layer-Water型氢键要略强于Anoin-Water型氢键。当n=1,2时,Cl~-与水分子所在平面以平行层板的方式存在于LDHs层板间,并且与两层板的距离基本相等;当n=3,4时,Cl~-与水分子则以偏向某一层的方式随机地存在于LDHs层板间。随着层间水分子增加,LDHs-Cl-nH_2O由离子型晶体向分子型晶体转化,LDHs-Cl~-的水合具有饱和量。
层间水含量对插层水滑石力学特性的影响:通过模拟不同层间水含量的简单无机阴离子插层水滑石体系,深入研究层间水分子含量对材料各个力学特性,如:弹性常数,切变模量,杨氏模量,泊松比等的影响。层间水分子含量(n)对材料的力学性质有很大的影响。层间水分子能提高体系总体的抗压性能,当n=1时,材料的抗压性能最好;当n=2时,材料抵抗剪切变形的能力最差,体系最柔软。层间水分子对材料杨氏模量的影响较大,对泊松比的影响并不明显。且层间水分子对材料横向的力学性能起到平均化作用,最终使材料在x轴和y轴方向上的抗压性能和膨胀率趋于一致。
谷氨酸插层锌铝水滑石的分子动力学模拟研究:优化模拟及确认Glu-Zn3Al-LDHs功能材的超分子结构和水合膨胀性能。当Nw≤8时,Glu-LDHs体系的层间距dc保持基本恒定,当Nw≥8时,层间距逐渐增大,符合dc = 0.432 Nw + 8.837 (8≤Nw≤52, R2 = 0.9983)线性方程。水合能逐渐增大,当Nw=36时,趋于平衡,Glu-LDHs在水环境或湿度很高的条件下能够持续吸水不会发生剥离。Glu-LDHs的水合过程如下:首先水分子同步与层板和阴离子形成氢键;当阴离子趋于饱和后,水分子继续与层板形成氢键,并逐步发生Layer-Water型氢键取代Layer- Anoin型氢键,驱使阴离子向层中央迁移,与层板发生隔离;最后水分子在水滑石羟基表面形成结构化水层。较低的平衡水合能,以及即使在高含水量情况下Layer-Anoin型氢键的数目也不会降低为0,这两点可能是造成Glu-LDHs在模拟胃液下进行缓释实验室出现缓释率不高的微观原因。
anionic clays have been attracting attention of scientists and academe as a kind of materials with special structure and properties. Because the layer-sheets and interlayer anions are flexibly controllable, and the structure and properties of LDHs are changeable, it is widely used in the fields of anion exchange and adsorption materials, catalysis, medicine, electrochemistry.
Density functional theory study of various simple anions intercalated LDHs material: Microscopic structures and electronic properties of LDHs containing F~-, Cl~-, Br~-, I~-, OH~-, NO_3~-, IO_3~-, Cl_O4~- have been investigated in this paper. Both electrovalent bonds and covalent bonds were found in the layer. For halogen anions, the strength of interaction was accorded with electronegative intensity. And the LUMOs dispersed throughout the interlayer region. While for complicated anions, the strength was accorded with the discrepancy of electronegative intensity between center atom and bonding atoms, the LUMOs almost localized in interlayer anions. The p orbital of metal cations and s orbital of anions provided major contributions to electrovalent parts of system, while s orbital of metal cations and p orbital of anions provided major contributions to covalent parts. Multiple hydrogen bonds were existed in LDHs-X system. The more the number of multiple hydrogen bonds formed, the weaker the strength of single multi-hydrogen bonds was. Multiple hydrogen bonds will bring stronger interaction between interlayer guest anion and host LDHs-layer than single hydrogen bond.
Super-Molecular interaction between Cl~- and H_2O with the restricted space of LDHs: The distribution of hydrogen bond, electronic properties and supra-molecular interaction between the guest anions, H_2O and the host layers have been investigated with different numbers of H_2O. In the system of LDHs-Cl-nH_2O, the interlayer distance increased gradually then tended to invariableness. And in the process of hydration of LDHs-Cl~-, hydrogen bonding was superior to electrostatic interaction, and Layer-Water type hydrogen bonding was a little stronger than Anion-Water type hydrogen bonding between H_2O and the rest of the structure. When n was 1 or 2, Cl~- and the plane of water were parallel to the layer; while n was 3 or 4, distribution of Cl~- and water was random. Moreover, the LDHs-Cl-nH_2O would change from ionic crystal to molecular crystal with the increase of number of water molecule. The hydration of LDHs-Cl? would achieve a definite saturation state.
Influence of interlayer water content on the mechanical properties of LDHs: The influence of interlayer water content on the mechanical properties of the materials was investigated by analyzing the elastic constants, shear modulus, Young’s modulus and Poisson’s ratio, etc. Results indicated that the interlayer water content (n) greatly impacted the mechanical properties of the materials. Interlayer water can enhance the compression properties of the overall system. When n=1, the compression properties of the material was best. When n=2, the capacity of the material to resist shear deformation was the worst and the system was most flexible. Interlayer water molecules greatly impacted the Young’s modulus of the material while the impact of Poisson’s ratio was not obvious. Interlayer water molecules played a horizontal role of averaging the mechanical properties of the materials. The compression performance and the expansion of the material tend to be the same.
Molecular dynamics simulation of anionic clays containing glutamic acid: Supra-molecular structure, hydration and swelling properties of Glu-Zn3Al LDHs have been investigated. The rate of change of interlayer spacing dc was found to be very slow, when Nw < 8. While Nw≥8, increases of dc followed the linear equation dc = 0.432 Nw + 8.837 (R2 = 0.9983). Glu-LDHs exhibit a tendency to adsorb water continuously in aqueous suspensions. The hydration energy gradually increased as the water content increased until Nw=36. Hydration of Glu-LDHs occurred as follows: water molecules initially formed H-bond with layers and anions. While Glu anions gradually reached a saturation state and water molecules continued to form hydrogen bonds with the hydroxyls of the layers. The Layer-Water type H-bond gradually substituted the Layer-Anoin type H-bond and Glu anions moved to the center of an interlayer and then separated with the layers. Last, a well-ordered structural water layer was formed on the surface hydroxyls of Glu-LDH. The lower balance hydration energy and the existence of Layer- Anoin type H-bond in high regime may be the determinants of releasing content.
简单无机阴离子插层水滑石的密度泛函理论研究:通过模拟简单无机阴离子F~-, Cl~-, Br~-, I~-, OH~-, NO_3~-, IO_3~-, Cl_O4~-插层水滑石的微观结构,深入讨论客体阴离子与主体层板的相互作用、成键、态密度、电子性质等。层板的金属阳离子与羟基之间不仅存在离子键作用也存在共价键作用。LDHs-X主客体间存在着较强的超分子作用,主要包括静电和氢键作用。当层间阴离子为简单的卤素阴离子时,主客体相互作用力强度与卤素阴离子的电负性强度变化方向相一致,体系的LUMO轨道弥散在整个层间区域。当层间阴离子为较为复杂的阴离子时,该顺序与层间阴离子的中心原子及与其结合的原子,两者之间电负性差值的绝对值大小相一致,体系的LUMO轨道几乎定域在层间阴离子上。金属阳离子的p轨道和客体阴离子的s轨道对整个体系的离子键部分贡献较大,而金属阳离子的s轨道和客体阴离子的p轨道对体系的共价键部分贡献较大。LDHs-X体系中存在多重氢键,单个普通氢键的强度强于单个多重氢键,但多个多重氢键会使层间阴离子与层板羟基间产生较单个普通氢键更强的作用。
镁铝水滑石限域空间中Cl~-与H_2O的超分子作用研究:通过模拟简单无机阴离子插层水滑石的微观结构,在层间加入不同个数的水分子,深入讨论客体阴离子、层间水分子以及主体层板三者之间的相互作用、成键、氢键分布、电子性质等。随着水分子数的增加,LDHs-Cl~-的层间距逐渐增大后趋于平衡。水合过程中氢键作用比静电作用更占优势,Layer-Water型氢键要略强于Anoin-Water型氢键。当n=1,2时,Cl~-与水分子所在平面以平行层板的方式存在于LDHs层板间,并且与两层板的距离基本相等;当n=3,4时,Cl~-与水分子则以偏向某一层的方式随机地存在于LDHs层板间。随着层间水分子增加,LDHs-Cl-nH_2O由离子型晶体向分子型晶体转化,LDHs-Cl~-的水合具有饱和量。
层间水含量对插层水滑石力学特性的影响:通过模拟不同层间水含量的简单无机阴离子插层水滑石体系,深入研究层间水分子含量对材料各个力学特性,如:弹性常数,切变模量,杨氏模量,泊松比等的影响。层间水分子含量(n)对材料的力学性质有很大的影响。层间水分子能提高体系总体的抗压性能,当n=1时,材料的抗压性能最好;当n=2时,材料抵抗剪切变形的能力最差,体系最柔软。层间水分子对材料杨氏模量的影响较大,对泊松比的影响并不明显。且层间水分子对材料横向的力学性能起到平均化作用,最终使材料在x轴和y轴方向上的抗压性能和膨胀率趋于一致。
谷氨酸插层锌铝水滑石的分子动力学模拟研究:优化模拟及确认Glu-Zn3Al-LDHs功能材的超分子结构和水合膨胀性能。当Nw≤8时,Glu-LDHs体系的层间距dc保持基本恒定,当Nw≥8时,层间距逐渐增大,符合dc = 0.432 Nw + 8.837 (8≤Nw≤52, R2 = 0.9983)线性方程。水合能逐渐增大,当Nw=36时,趋于平衡,Glu-LDHs在水环境或湿度很高的条件下能够持续吸水不会发生剥离。Glu-LDHs的水合过程如下:首先水分子同步与层板和阴离子形成氢键;当阴离子趋于饱和后,水分子继续与层板形成氢键,并逐步发生Layer-Water型氢键取代Layer- Anoin型氢键,驱使阴离子向层中央迁移,与层板发生隔离;最后水分子在水滑石羟基表面形成结构化水层。较低的平衡水合能,以及即使在高含水量情况下Layer-Anoin型氢键的数目也不会降低为0,这两点可能是造成Glu-LDHs在模拟胃液下进行缓释实验室出现缓释率不高的微观原因。
anionic clays have been attracting attention of scientists and academe as a kind of materials with special structure and properties. Because the layer-sheets and interlayer anions are flexibly controllable, and the structure and properties of LDHs are changeable, it is widely used in the fields of anion exchange and adsorption materials, catalysis, medicine, electrochemistry.
Density functional theory study of various simple anions intercalated LDHs material: Microscopic structures and electronic properties of LDHs containing F~-, Cl~-, Br~-, I~-, OH~-, NO_3~-, IO_3~-, Cl_O4~- have been investigated in this paper. Both electrovalent bonds and covalent bonds were found in the layer. For halogen anions, the strength of interaction was accorded with electronegative intensity. And the LUMOs dispersed throughout the interlayer region. While for complicated anions, the strength was accorded with the discrepancy of electronegative intensity between center atom and bonding atoms, the LUMOs almost localized in interlayer anions. The p orbital of metal cations and s orbital of anions provided major contributions to electrovalent parts of system, while s orbital of metal cations and p orbital of anions provided major contributions to covalent parts. Multiple hydrogen bonds were existed in LDHs-X system. The more the number of multiple hydrogen bonds formed, the weaker the strength of single multi-hydrogen bonds was. Multiple hydrogen bonds will bring stronger interaction between interlayer guest anion and host LDHs-layer than single hydrogen bond.
Super-Molecular interaction between Cl~- and H_2O with the restricted space of LDHs: The distribution of hydrogen bond, electronic properties and supra-molecular interaction between the guest anions, H_2O and the host layers have been investigated with different numbers of H_2O. In the system of LDHs-Cl-nH_2O, the interlayer distance increased gradually then tended to invariableness. And in the process of hydration of LDHs-Cl~-, hydrogen bonding was superior to electrostatic interaction, and Layer-Water type hydrogen bonding was a little stronger than Anion-Water type hydrogen bonding between H_2O and the rest of the structure. When n was 1 or 2, Cl~- and the plane of water were parallel to the layer; while n was 3 or 4, distribution of Cl~- and water was random. Moreover, the LDHs-Cl-nH_2O would change from ionic crystal to molecular crystal with the increase of number of water molecule. The hydration of LDHs-Cl? would achieve a definite saturation state.
Influence of interlayer water content on the mechanical properties of LDHs: The influence of interlayer water content on the mechanical properties of the materials was investigated by analyzing the elastic constants, shear modulus, Young’s modulus and Poisson’s ratio, etc. Results indicated that the interlayer water content (n) greatly impacted the mechanical properties of the materials. Interlayer water can enhance the compression properties of the overall system. When n=1, the compression properties of the material was best. When n=2, the capacity of the material to resist shear deformation was the worst and the system was most flexible. Interlayer water molecules greatly impacted the Young’s modulus of the material while the impact of Poisson’s ratio was not obvious. Interlayer water molecules played a horizontal role of averaging the mechanical properties of the materials. The compression performance and the expansion of the material tend to be the same.
Molecular dynamics simulation of anionic clays containing glutamic acid: Supra-molecular structure, hydration and swelling properties of Glu-Zn3Al LDHs have been investigated. The rate of change of interlayer spacing dc was found to be very slow, when Nw < 8. While Nw≥8, increases of dc followed the linear equation dc = 0.432 Nw + 8.837 (R2 = 0.9983). Glu-LDHs exhibit a tendency to adsorb water continuously in aqueous suspensions. The hydration energy gradually increased as the water content increased until Nw=36. Hydration of Glu-LDHs occurred as follows: water molecules initially formed H-bond with layers and anions. While Glu anions gradually reached a saturation state and water molecules continued to form hydrogen bonds with the hydroxyls of the layers. The Layer-Water type H-bond gradually substituted the Layer-Anoin type H-bond and Glu anions moved to the center of an interlayer and then separated with the layers. Last, a well-ordered structural water layer was formed on the surface hydroxyls of Glu-LDH. The lower balance hydration energy and the existence of Layer- Anoin type H-bond in high regime may be the determinants of releasing content.
引文
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