一个溶解自由能量框架的自相一致的实现,以预测六种性化物的盐溶度
Miyi Li1, Liqiang Lv2, Tao Fang3
1School of Chemistry and Chemical Engineering, Beijing Institute of Technology, Beijing 10081, China.
Journal of chemical theory and computation
|July 20, 2023
概括
这项研究引入了一种分子建模方法,用于预测酸盐溶解度. 该方法改进了离子参数,以便在水性电解质溶液中准确预测热力学性质.
科学领域:
- 物理化学 物理化学
- 计算化学的计算化学
- 材料科学 材料科学 材料科学
背景情况:
- 准确预测盐的溶解度对于理解水性电解质系统至关重要.
- 现有的分子建模方法需要精细化,以便精确的热力学属性计算.
研究的目的:
- 开发一种高效的分子建模方法,用于评估酸盐在水系统中的可溶性.
- 为了提高准确性,在OPLS-AA力场内改进离子参数.
主要方法:
- 提出了热力学循环和分子建模方法.
- 使用实验数据计算了Gibbs的蒸发,解离和溶解的自由能量变化.
- 使用蒂桑迪耶的溶解自由能量数据重新调整了离子的伦纳德-斯参数.
主要成果:
- 通过考虑离子强度效应,开发了新的公式来预测盐的溶解度.
- 精制的离子参数准确地预测密度,水合数和活性系数.
- 该方法成功地描述了水态离子系统中的固体-液体平衡.
结论:
- 拟议的热力学循环和精细的力场参数能够准确预测盐的溶解度.
- 这种方法适用于各种水性电解质溶液和带电粒子系统.
- 对于高度缩的电解质来说,准确的水模型和可偏振的力场是必不可少的.
更多相关视频
07:31Author Spotlight: Advancing Cell Membrane Biophysics - Exploring Interactions and Challenges Through Experimental and Computational Approaches
Published on: September 1, 2023
2.3K
06:44From Molecules to Materials: Engineering New Ionic Liquid Crystals Through Halogen Bonding
Published on: March 24, 2018
69.1K
相关概念视频
Chemical and Solubility Equilibria
4.2K
The free energy change associated with dissolving a solute in a liter of solvent is called the free energy of a solution, ΔGsolution. The overall ΔGsolution is expressed as the balance of ΔGinteraction against the always-favorable free-energy of mixing, ΔGmixing. Solution formation is favorable if ΔGsolution is less than zero, whereas it is unfavorable if ΔGsolution is greater than zero. In short, for a solution to form and complete dissolution to take place,...
4.2K
Solubility Equilibria: Overview
716
When a substance such as sodium chloride is added to water, it dissolves, forming an aqueous solution. The extent of dissolution is called solubility. The process of dissolution can exist in equilibrium, just like other chemical processes. Solubility equilibria are also called precipitation equilibria because the process of solubility can be reversible. The reverse of the solubility process is called precipitation.
Solubility is important in biological and environmental processes. A notable...
Solubility is important in biological and environmental processes. A notable...
716
Aqueous Solutions and Heats of Hydration
14.8K
Water and other polar molecules are attracted to ions. The electrostatic attraction between an ion and a molecule with a dipole is called an ion-dipole attraction. These attractions play an important role in the dissolution of ionic compounds in water.
When ionic compounds dissolve in water, the ions in the solid separate and disperse uniformly throughout the solution because water molecules surround and solvate the ions, reducing the strong electrostatic forces between them. This process...
When ionic compounds dissolve in water, the ions in the solid separate and disperse uniformly throughout the solution because water molecules surround and solvate the ions, reducing the strong electrostatic forces between them. This process...
14.8K
Solvating Effects
7.5K
An understanding of the solvating effect helps rationalize the relation between solvation and acidity of the compound. In addition, this also explains the relative stability of conjugate bases for compounds with different pKa values. This lesson details, in-depth, the principle of solvating effects. The strength of an acid and the stability of its corresponding conjugate base are determined using pKa values. This observed relationship is a consequence of solvation, which is the interaction...
7.5K
Entropy and Solvation
7.1K
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...
7.1K
Energetics of Solution Formation
6.8K
The formation of a solution is an example of a spontaneous process, which is a process that occurs under specified conditions without energy from some external source.
When the strengths of the intermolecular forces of attraction between solute and solvent species in a solution are no different than those present in the separated components, the solution is formed with no accompanying energy change. Formation of the solution requires the solute–solute and solvent–solvent...
When the strengths of the intermolecular forces of attraction between solute and solvent species in a solution are no different than those present in the separated components, the solution is formed with no accompanying energy change. Formation of the solution requires the solute–solute and solvent–solvent...
6.8K
