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相关概念视频

Electrolytes: van't Hoff Factor03:08

Electrolytes: van't Hoff Factor

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Colligative Properties of Electrolytes
The colligative properties of a solution depend only on the number, not on the identity, of solute species dissolved. The concentration terms in the equations for various colligative properties (freezing point depression, boiling point elevation, osmotic pressure) pertain to all solute species present in the solution. Nonelectrolytes dissolve physically without dissociation or any other accompanying process. Each molecule that dissolves yields one...
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Crystal Field Theory - Tetrahedral and Square Planar Complexes02:46

Crystal Field Theory - Tetrahedral and Square Planar Complexes

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Tetrahedral Complexes
Crystal field theory (CFT) is applicable to molecules in geometries other than octahedral. In octahedral complexes, the lobes of the dx2−y2 and dz2 orbitals point directly at the ligands. For tetrahedral complexes, the d orbitals remain in place, but with only four ligands located between the axes. None of the orbitals points directly at the tetrahedral ligands. However, the dx2−y2 and dz2 orbitals (along the Cartesian axes) overlap with the ligands less than the dxy,...
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Crystal Field Theory - Octahedral Complexes02:58

Crystal Field Theory - Octahedral Complexes

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Crystal Field Theory
To explain the observed behavior of transition metal complexes (such as colors), a model involving electrostatic interactions between the electrons from the ligands and the electrons in the unhybridized d orbitals of the central metal atom has been developed. This electrostatic model is crystal field theory (CFT). It helps to understand, interpret, and predict the colors, magnetic behavior, and some structures of coordination compounds of transition metals.
CFT focuses on...
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Potential Due to a Polarized Object01:29

Potential Due to a Polarized Object

485
A neutral atom consists of a positively charged nucleus surrounded by a negatively charged electron cloud. When placed in an external electric field, the external electric force pulls the electrons and nucleus apart, opposite to the intrinsic attraction between the nucleus and the electrons. The opposing forces balance each other with a slight shift between the center of masses of the nucleus and the electron cloud, resulting in a polarized atom. On the other hand, a few molecules, like water,...
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Susceptibility, Permittivity and Dielectric Constant01:26

Susceptibility, Permittivity and Dielectric Constant

1.9K
When placed in an external electric field, a dielectric material gets polarized. The charge density in the dielectric material is given by the sum of the bound and free charge densities, while the total charge density can also be written in terms of the total electric field. The bound charge density can be measured in terms of polarization, leading to the relationship between electric displacement and polarization.
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Electrostatic Boundary Conditions01:16

Electrostatic Boundary Conditions

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Consider an external electric field propagating through a homogeneous medium. When the electric field crosses the surface boundary of the medium, it undergoes a discontinuity. The electric field can be resolved into normal and tangential components. The amount by which the field changes at any boundary is given by the difference between the field components above and below the surface boundary.
The surface integral of an electric field is given by Gauss's law in integral form and is related to...
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相关实验视频

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Solid-state Graft Copolymer Electrolytes for Lithium Battery Applications
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Solid-state Graft Copolymer Electrolytes for Lithium Battery Applications

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在聚合物电解质中的转移数:注意参考框架的差距

Yunqi Shao1, Harish Gudla1, Daniel Brandell1

  • 1Department of Chemistry-Ångström Laboratory, Uppsala University, Lägerhyddsvägen 1, P.O. Box 538, 75121 Uppsala, Sweden.

Journal of the American Chemical Society
|April 21, 2022
PubMed
概括

了解电解质输送系数对于储能至关重要. 这项研究表明,在模拟中考虑参考框架显著改善了与实验的一致性,并突出显示了阴离子质量和相关性,而不是聚合物,作为PEO-LiTFSI负转移数的驱动因素.

科学领域:

  • 电化学
  • 材料科学
  • 计算化学

背景情况:

  • 传输系数,特别是传输数,对于设计电化学储能装置至关重要.
  • 最近对PEO-LiTFSI的负转移数的观察引发了关于它们分子起源的争论.
  • 实验数据和模拟数据之间的差异通常来自用于流量定义的不同参考框架.

研究的目的:

  • 研究参考框架转换对电解质运输模拟结果的准确性的影响.
  • 阐明PEO-LiTFSI系统中负转移数的分子机制.
  • 改进实验测量和电解质行为的分子动力学模拟之间的一致性.

主要方法:

  • 用PEO-LiTFSI电解质溶液进行分子动力学模拟.
  • 对模拟数据进行严格的参考框架转换.
  • 分析离子传输系数,包括转移数.
  • 研究离子-离子相关性和聚合物形成.

主要成果:

  • 参考框架的转换显著提高了运输系数的实验数据和模拟数据之间的一致性.
  • 该研究确定了离子质量和离子-离子相关性是导致负转移数的主要因素.
  • 证据表明,离子聚合物在这种现象中扮演的角色不如以前想象的那么重要.

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Using Cyclic Voltammetry, UV-Vis-NIR, and EPR Spectroelectrochemistry to Analyze Organic Compounds
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Merging Ion Concentration Polarization between Juxtaposed Ion Exchange Membranes to Block the Propagation of the Polarization Zone
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Merging Ion Concentration Polarization between Juxtaposed Ion Exchange Membranes to Block the Propagation of the Polarization Zone

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Solid-state Graft Copolymer Electrolytes for Lithium Battery Applications
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Solid-state Graft Copolymer Electrolytes for Lithium Battery Applications

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Using Cyclic Voltammetry, UV-Vis-NIR, and EPR Spectroelectrochemistry to Analyze Organic Compounds
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Using Cyclic Voltammetry, UV-Vis-NIR, and EPR Spectroelectrochemistry to Analyze Organic Compounds

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Merging Ion Concentration Polarization between Juxtaposed Ion Exchange Membranes to Block the Propagation of the Polarization Zone
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Merging Ion Concentration Polarization between Juxtaposed Ion Exchange Membranes to Block the Propagation of the Polarization Zone

Published on: February 23, 2017

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结论:

  • 适当的参考框架选择和转换对于精确模拟电解质运输现象至关重要.
  • 阴离子特性和相互作用,而不是聚合物形成,是理解PEO-LiTFSI负转移数的关键.
  • 这项工作为设计先进的电化学储能系统提供了精细的分子层面的理解.