一种基于体积的新方法来预测离子液体和离子液晶的热物理行为
Yulia V Nelyubina1, Alexander S Shaplov1, Elena I Lozinskaya1
1A. N. Nesmeyanov Institute of Organoelement Compounds , Vavilova Str., 28, Moscow 119991, Russia.
Journal of the American Chemical Society
|August 2, 2016
概括
通过从X射线衍射数据中获得的离子体积,可以预测离子液体的特性,如点. 这种方法可以准确地预测离子液晶的行为,并有助于设计新材料.
科学领域:
- 材料科学
- 物理化学
- 晶体学
背景情况:
- 预测离子液体 (IL) 的性质通常使用经验式基于体积的关系.
- 准确确定离子体积对于这些预测至关重要.
研究的目的:
- 开发一种准确的方法来确定使用Bader分区的离子体积.
- 建立基于体积的相关性来预测IL中的点和液晶行为.
- 为了实现离子液晶 (ILC) 的合理设计.
主要方法:
- 使用了贝德的电子密度分区.
- 使用通过数据库方法获得的X射线衍射数据.
- 分析了一系列的1-四甲基-3-甲基盐和1-基-3-甲基 ILC.
主要成果:
- 建立了离子体积和IL点之间的线性相关性,较大的离子产生较低的点.
- 证明离子体积与ILC中的液晶半相发生和稳定性有线相关.
- 成功地将基于数量的预测概念转移到ILC.
结论:
- 准确的离子体积可以通过贝德分区和X射线衍射来确定.
- 基于体积的相关性为预测IL特性和ILC行为提供了强大的工具.
- 这种方法有助于合理设计新的离子液体和液晶.
相关概念视频
Thermodynamic Properties of Ideal Solutions
37
For an ideal liquid solution, the standard state of each component is defined as the pure liquid at the temperature and pressure of the solution. Similarly, for solid solutions, the standard state is the pure solid. The chemical potentials of the components in the ideal solution are compared to the chemical potentials of the pure substances in their standard states. These standard states provide a reference point for calculating the thermodynamic properties of ideal solutions.For ideal...
37
Molecular and Ionic Solids
20.7K
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...
20.7K
Comparing Intermolecular Forces: Melting Point, Boiling Point, and Miscibility
53.1K
Intermolecular forces are attractive forces that exist between molecules. They dictate several bulk properties, such as melting points, boiling points, and solubilities (miscibilities) of substances. Molar mass, molecular shape, and polarity affect the strength of different intermolecular forces, which influence the magnitude of physical properties across a family of molecules.
Temporary attractive forces like dispersion are present in all molecules, whether they are polar or nonpolar. They...
Temporary attractive forces like dispersion are present in all molecules, whether they are polar or nonpolar. They...
53.1K
Thermodynamic Potentials
1.7K
Thermodynamic potentials are state functions that are extremely useful in analyzing a thermodynamic system. They have dimensions of energy. The four important thermodynamic potentials are internal energy, enthalpy, Helmholtz free energy, and Gibbs free energy. These thermodynamic potentials can be expressed using two of the following variables: pressure, volume, temperature, and entropy. These two variables are expressed as the rate of change of the thermodynamic potential with respect to other...
1.7K
Distillation: Vapor–Liquid Equilibria
5.0K
Distillation is a separation technique that takes advantage of the boiling point properties of disparate elements in a mixture. To perform distillation, we begin by heating a miscible mixture of two liquids with a significant difference in boiling points (at least 20°C). As the solution heats up and reaches the bubble point of the more volatile component, some molecules of the more volatile component transition into the gas phase and travel upward into the condenser, which is a glass tube...
5.0K
Solubility of Ionic Compounds
69.8K
Solubility is the measure of the maximum amount of solute that can be dissolved in a given quantity of solvent at a given temperature and pressure. Solubility is usually measured in molarity (M) or moles per liter (mol/L). A compound is termed soluble if it dissolves in water.
69.8K


