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相关概念视频

Molecular and Ionic Solids02:54

Molecular and Ionic Solids

17.1K
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...
17.1K
Ionic Crystal Structures02:42

Ionic Crystal Structures

14.3K
Ionic crystals consist of two or more different kinds of ions that usually have different sizes. The packing of these ions into a crystal structure is more complex than the packing of metal atoms that are the same size.
Most monatomic ions behave as charged spheres, and their attraction for ions of opposite charge is the same in every direction. Consequently, stable structures for ionic compounds result (1) when ions of one charge are surrounded by as many ions as possible of the opposite...
14.3K
Metallic Solids02:37

Metallic Solids

18.4K
Metallic solids such as crystals of copper, aluminum, and iron are formed by metal atoms. The structure of metallic crystals is often described as a uniform distribution of atomic nuclei within a “sea” of delocalized electrons. The atoms within such a metallic solid are held together by a unique force known as metallic bonding that gives rise to many useful and varied bulk properties.
All metallic solids exhibit high thermal and electrical conductivity, metallic luster, and malleability....
18.4K
Structures of Solids02:22

Structures of Solids

14.1K
Solids in which the atoms, ions, or molecules are arranged in a definite repeating pattern are known as crystalline solids. Metals and ionic compounds typically form ordered, crystalline solids. A crystalline solid has a precise melting temperature because each atom or molecule of the same type is held in place with the same forces or energy. Amorphous solids or non-crystalline solids (or, sometimes, glasses) which lack an ordered internal structure and are randomly arranged. Substances that...
14.1K
Entropy and Solvation02:05

Entropy and Solvation

7.0K
The process of surrounding a solute with solvent is called solvation. It involves evenly distributing the solute within the solvent. The rule of thumb for determining a solvent for a given compound is that like dissolves like. A good solvent has molecular characteristics similar to those of the compound to be dissolved. For example, polar solutions dissolve polar solutes, and apolar solvents dissolve apolar solutes. A polar solvent is a solvent that has a high dielectric constant (ϵ...
7.0K
Solubility of Ionic Compounds02:55

Solubility of Ionic Compounds

63.0K
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.
63.0K

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相关实验视频

Updated: Jun 21, 2025

Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid
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Vibrational 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

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为了数值高效地描述大量溶解的阴离子状态.

Matheus B Kiataki1, Kaline Coutinho1, Márcio T do N Varella1

  • 1Instituto de Física, Universidade de São Paulo, Rua do Matão 1731, 05508-090 São Paulo, Brazil.

The Journal of chemical physics
|July 15, 2024
PubMed
概括

我们使用计算模型对放射敏感剂的垂直电子附着能量 (VAE) 进行了探索. 自相一致的顺序QM/MM极化静电嵌入 (scPEE-S-QM/MM) 模型为化离子提供了高效和准确的VAE计算.

科学领域:

  • 计算化学是一种计算化学.
  • 理论化学是一种理论化学.
  • 量子化学是一种量子化学.

背景情况:

  • 垂直电子附着能 (VAE) 对于理解分子中的电子驱动过程至关重要.
  • 放射性敏感剂,如1-甲基-4-化物醇,在癌症治疗中至关重要,它们的电子特性会影响疗效.
  • 由于复杂的溶解物-溶剂相互作用,在溶解系统中精确计算VAE是具有挑战性的.

研究的目的:

  • 调查和比较各种计算模型的准确性和效率,以计算1-甲基-4-化胺醇的VAE.
  • 为了评估量子力学/分子力学 (QM/MM) 和QM/极化连续 (QM/PCM) 溶解模型的性能.
  • 确定最合适的计算方法来描述散溶离子,特别是在放射性敏感剂的背景下.

主要方法:

  • 采用了QM/MM模型,包括静电嵌入QM/MM (EE-QM/MM) 和自相一致的顺序QM/MM偏振静电嵌入 (scPEE-S-QM/MM).
  • 使用具有无溶剂表面 (SES) 和范德瓦尔斯 (VDW) 腔的QM/极化连续 (QM/PCM) 模型.
  • 对QM溶剂分子数量进行了评估,并与代表性配置进行了组合平均值的比较.

主要成果:

  • 完全量子力学 (QM) 的计算被发现是低效的,因为接近速度缓慢.
  • QM/MM和QM/PCM模型显示对更大的QM区域达成一致,但QM/PCM-VDW展示了文物.

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  • 与EE-QM/MM相比,scPEE-S-QM/MM模型显示集成平均值和代表性配置之间更快的收和更好的一致性.
  • 具有静电嵌入和代表性配置的QM/MM模型可以节省计算成本.

    • 结论:

    • 结合精确的溶液-溶剂和溶剂-溶剂两极分化的QM/经典模型对于以合理的成本进行融合的VAE计算至关重要.
    • 在QM/MM框架内,scPEE-S-QM/MM方法是描述散溶性离子的有效工具.
    • 这种方法有可能改善生物分子和放射性敏感剂中过渡性离子状态的描述,与通常使用的微溶解模型相比,它具有优势.