在离子液体中Z键的电子密度学习及其应用
Wei-Lu Ding1, Junwu Chen1, Yumiao Lu1
1Beijing Key Laboratory of Ionic Liquids Clean Process, CAS Key Laboratory of Green Process and Engineering, State Key Laboratory of Multiphase Complex Systems, Institute of Process Engineering, Chinese Academy of Sciences, Beijing 100190, China.
The journal of physical chemistry letters
|October 4, 2023
概括
机器学习准确地预测了离子液体 (IL) 中的Z键电子密度,从而更好地了解了它们的电化学特性. 这有助于为各种应用选择最佳的IL.
科学领域:
- 材料科学 材料科学 材料科学
- 电化学 电化学 电化学
- 计算化学计算化学
背景情况:
- 离子液体 (IL) 具有与Z键相关的独特特性,对于电化学应用至关重要.
- 当地Z键网络影响IL的电化学行为,需要进行相关性研究.
- 使用传统方法,估计Z-键与电化学性能的能量相关性是具有挑战性的.
研究的目的:
- 开发和验证一个用于预测Z-bond电子密度 (ρ_BCP) 的机器学习模型.
- 研究ILs@TiO2系统中Z-键能量 (E_Z-键) 和电化学电位窗口之间的关系.
- 在ILs-PEDOT:Tos@SiO2系统中探索E_Z-bond和电荷载体流动性之间的相关性.
主要方法:
- 开发了一种机器学习模型,重点是Z-bond电子密度 (ρ_BCP).
- 该模型应用于纳米系统,包括ILs@TiO2和ILs-PEDOT:Tos@SiO2.2.
- 分析Z键能量与特定电化学性质之间的相关性.
主要成果:
- 成功训练了一种用于预测纳米系统中的 ρ_BCP 的机器学习模型.
- 在ILs@TiO2.2.中,E_Z-键和电化学电位窗口之间的确定的相关性.
- 在ILs-PEDOT:Tos@SiO2.2中确定了E_Z-bond和负载载机流动性之间的关系.
结论:
- 开发的机器学习模型提供了一种有效的方法来预测 ρ_BCP.
- 这种方法有助于理解Z键对IL电化学性能的影响.
- 这项研究开辟了通过Z-bond工程优化基于IL的系统的途径.
更多相关视频
11:04Synthesis of Ionic Liquid Based Electrolytes, Assembly of Li-ion Batteries, and Measurements of Performance at High Temperature
Published on: December 20, 2016
13.0K
08:54Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid
Published on: January 25, 2020
5.7K
相关概念视频
02:48Ionic Bonding and Electron Transfer
41.7K
Ions are atoms or molecules bearing an electrical charge. A cation (a positive ion) forms when a neutral atom loses one or more electrons from its valence shell, and an anion (a negative ion) forms when a neutral atom gains one or more electrons in its valence shell. Compounds composed of ions are called ionic compounds (or salts), and their constituent ions are held together by ionic bonds: electrostatic forces of attraction between oppositely charged cations and anions.
41.7K
02:54Trends in Lattice Energy: Ion Size and Charge
24.0K
An ionic compound is stable because of the electrostatic attraction between its positive and negative ions. The lattice energy of a compound is a measure of the strength of this attraction. The lattice energy (ΔHlattice) of an ionic compound is defined as the energy required to separate one mole of the solid into its component gaseous ions. For the ionic solid sodium chloride, the lattice energy is the enthalpy change of the process:
24.0K
01:12Ionic Strength: Overview
1.5K
The ionic strength of a solution is a quantitative way of expressing the total electrolyte concentration of a solution. This concept was first introduced in 1921 by two American physical chemists, Gilbert N. Lewis and Merle Randall, while describing the activity coefficient of strong electrolytes. During the calculation of ionic strength (I or μ), all the cations and anions are considered. However, the concentration (c) of an ion with a greater charge number (z) has a greater contribution...
1.5K
03:13Intermolecular Forces
58.6K
Atoms and molecules interact through bonds (or forces): intramolecular and intermolecular. The forces are electrostatic as they arise from interactions (attractive or repulsive) between charged species (permanent, partial, or temporary charges) and exist with varying strengths between ions, polar, nonpolar, and neutral molecules. The different types of intermolecular forces are ion–dipole, dipole–dipole, hydrogen bonds, and dispersion; among these, dipole–dipole, hydrogen...
58.6K
00:42Ionic Bonds
118.5K
Overview
When atoms gain or lose electrons to achieve a more stable electron configuration they form ions. Ionic bonds are electrostatic attractions between ions with opposite charges. Ionic compounds are rigid and brittle when solid and may dissociate into their constituent ions in water. Covalent compounds, by contrast, remain intact unless a chemical reaction breaks them.
Opposing Charges Hold Ions Together in Ionic Compounds
Ionic bonds are reversible electrostatic interactions between ions...
When atoms gain or lose electrons to achieve a more stable electron configuration they form ions. Ionic bonds are electrostatic attractions between ions with opposite charges. Ionic compounds are rigid and brittle when solid and may dissociate into their constituent ions in water. Covalent compounds, by contrast, remain intact unless a chemical reaction breaks them.
Opposing Charges Hold Ions Together in Ionic Compounds
Ionic bonds are reversible electrostatic interactions between ions...
118.5K
02:54Molecular and Ionic Solids
17.2K
Crystalline solids are divided into four types: molecular, ionic, metallic, and covalent network based on the type of constituent units and their interparticle interactions.
Molecular Solids
Molecular crystalline solids, such as ice, sucrose (table sugar), and iodine, are solids that are composed of neutral molecules as their constituent units. These molecules are held together by weak intermolecular forces such as London dispersion forces, dipole-dipole interactions, or hydrogen bonds, which...
Molecular Solids
Molecular crystalline solids, such as ice, sucrose (table sugar), and iodine, are solids that are composed of neutral molecules as their constituent units. These molecules are held together by weak intermolecular forces such as London dispersion forces, dipole-dipole interactions, or hydrogen bonds, which...
17.2K