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相关概念视频

π Electron Effects on Chemical Shift: Overview01:27

π Electron Effects on Chemical Shift: Overview

1.5K
An applied magnetic field causes loosely bound π-electrons in organic molecules to circulate, producing a local or induced diamagnetic field over a large spatial volume. As the molecules tumble in solution, the field generated by π-electrons in spherical substituents results in a zero net field. However, the net field generated by π-electrons in non-spherical substituents is not zero. The effect of this induced field depends on the orientation of the molecule with respect to B0,...
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Ionic Strength: Effects on Chemical Equilibria01:19

Ionic Strength: Effects on Chemical Equilibria

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The addition of an inert ionic compound increases the solubility of a sparingly soluble salt. For example, adding potassium nitrate to a saturated solution of calcium sulfate significantly enhances the solubility of calcium sulfate. Le Châtelier's principle cannot predict this shift in the equilibrium. Instead, this could be explained in terms of changes in the effective concentration of the ions in solution in the presence of added inert salt.
In this solution, the primary...
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Induced Electric Dipoles01:28

Induced Electric Dipoles

4.7K
A permanent electric dipole orients itself along an external electric field. This rotation can be quantified by defining the potential energy because the external torque does work in rotating it. Then, the potential energy is minimum at the parallel configuration and maximum at the antiparallel configuration. While the former is a stable equilibrium, the latter is an unstable equilibrium.
Since the absolute value of potential energy holds no physical meaning, its zero value can be chosen as per...
4.7K
Electrolytes: van't Hoff Factor03:08

Electrolytes: van't Hoff Factor

36.1K
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...
36.1K
Inductive Effects on Chemical Shift: Overview01:27

Inductive Effects on Chemical Shift: Overview

2.0K
The protons in unsubstituted alkanes are strongly shielded with chemical shifts below 1.8 ppm. Methine, methylene, and methyl protons appear at approximately 1.7, 1.2 and 0.7 ppm, while the proton signal from methane appears at 0.23 ppm. An electronegative substituent, such as chlorine, withdraws the electron density from the protons, increasing their chemical shift. Progressive substitution of the hydrogens in methane by chlorine shifts the proton signals increasingly downfield, to 3.05 ppm in...
2.0K
Crystal Field Theory - Octahedral Complexes02:58

Crystal Field Theory - Octahedral Complexes

30.4K
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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Rapid in-silico Battery Electrolyte Electrochemical Reaction Generation using 3T-VASP Multi-Scale Energy Minimization
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缩电解质中的潜在转移和分子结构之间的因果关系

Yumika Yokoyama1, Kou Nakamura2, Naoto Tanibata1

  • 1Department of Advanced Ceramics, Nagoya Institute of Technology, Gokiso, Showa-ku, Nagoya, Aichi 466-8555, Japan.

The journal of physical chemistry. B
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概括

因果发现显示,+离子的空间分布,而不是分子性质,驱动着缩电解质中的潜在转移. 这一发现是设计稳定,高能量的金属电池的关键.

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科学领域:

  • 电化学 电化学 电化学
  • 材料科学 材料科学 材料科学
  • 计算化学计算化学

背景情况:

  • 缩的电解质对于高能量密度的金属电池至关重要.
  • 了解潜在的转移对于电池的稳定性和性能至关重要.
  • 之前的工作突出显示了Li + - 离子相互作用,但缺乏因果洞察力.

研究的目的:

  • 调查控制缩电解质潜在转移的因果关系.
  • 将因果发现方法应用于电化学系统.
  • 确定影响电极潜力的关键描述因素.

主要方法:

  • 使用线性非高斯循环模型 (LiNGAM) 进行因果发现.
  • 用LiFSI盐和各种溶剂分析了75种电解质溶液.
  • 采用分子动力学模拟来得出132个描述符 (分子和分子间).
  • 使用遗传算法来减少描述符的维度.

主要成果:

  • +离子空间分布描述器,特别是远程NDF,显示出对潜在的直接因果作用.
  • 内在的分子性质与潜在的变化没有表现出因果关系.
  • 这些发现支持了理论框架,强调液相Madelung相互作用.

结论:

  • 因果发现有效地确定了电化学中的基本物理机制.
  • 电解质电位转移主要由Li+-的空间安排来控制.
  • 这项研究推进了先进的金属电池的设计原则.