和酸在水中的命运
Mauro Boero1, Fabio Pietrucci2, Wanda Andreoni3
1Université de Strasbourg, CNRS, Laboratoire ICube UMR 7357, F-67037 Strasbourg, France.
The journal of physical chemistry. B
|July 7, 2025
概括
分子模拟揭示了水中的和酸解离的低能量障碍. 这项研究澄清了离子配对,并支持在系统中对单酸的实验发现.
科学领域:
- 环境化学环境化学
- 计算化学计算化学
- 物理化学 物理化学
背景情况:
- ,和酸盐离子是来自可溶性金属酸盐的重要水污染物.
- 有限的实验数据和先前的计算研究集中在单离子水化存在.
研究的目的:
- 为了研究和酸盐在水溶液中的解离.
- 为了确定从金属酸盐中释放离子的容易性和通路.
主要方法:
- 利用了分子建模和初始分子动力学模拟.
- 采用雨采样技术来分析解离路径.
- 在350K时模拟了~0.4M的溶液度.
主要成果:
- 确定了接触离子对作为解离途径中的关键亚种.
- 估计低的自由能量障碍 (~4 kcal/mol) 对于解复的步骤.
- 观察到中间物种的能量水平几乎退化.
结论:
- 在水中金属酸盐的解离涉及低能量障碍.
- 这些发现支持对单酸和的实验观测.
- 提供了关于和酸溶液中的离子配对性质的见解.
更多相关视频
11:14Two-way Valorization of Blast Furnace Slag: Synthesis of Precipitated Calcium Carbonate and Zeolitic Heavy Metal Adsorbent
Published on: February 21, 2017
12.5K
09:23Removal of Trace Elements by Cupric Oxide Nanoparticles from Uranium In Situ Recovery Bleed Water and Its Effect on Cell Viability
Published on: June 21, 2015
9.9K
相关概念视频
Precipitation of Ions
28.1K
Predicting Precipitation
The equation that describes the equilibrium between solid calcium carbonate and its solvated ions is:
The equation that describes the equilibrium between solid calcium carbonate and its solvated ions is:
28.1K
Washing, Drying, and Ignition of Precipitates
1.1K
After filtration, the precipitate is washed to remove coprecipitated impurities and any remaining mother liquor. Colloidal precipitates, such as silver chloride, are washed with an electrolyte (such as dilute nitric acid) to prevent the peptization of the precipitate. In the case of slightly soluble precipitates, the wash solution contains a common ion to reduce solubility. Lead sulfate, which is slightly soluble in water, is washed with dilute sulfuric acid. Similarly, wash solutions may be...
1.1K
2° Amines to N-Nitrosamines: Reaction with NaNO2
4.6K
Secondary amines react with nitrous acid to form N-nitrosamines, as depicted in Figure 1. Nitrous acid, a weak and unstable acid, is formed in situ from an aqueous solution of sodium nitrite and strong acids, such as hydrochloric acid or sulfuric acid, in cold conditions. In the presence of an acid, the nitrous acid gets protonated. The subsequent loss of water results in the formation of the electrophile known as nitrosonium ion.
4.6K
Extraction: Advanced Methods
545
Metal ions can be separated from one another by complexation with organic ligands–the chelating agent– to form uncharged chelates. Here, the chelating agent must contain hydrophobic groups and behave as a weak acid, losing a proton to bind with the metal. Since most organic ligands used in this process are insoluble or undergo oxidation in the aqueous phase, the chelating agent is initially added to the organic phase and extracted into the aqueous phase. The metal-ligand complex is...
545
Factors Affecting Solubility
33.9K
Compared with pure water, the solubility of an ionic compound is less in aqueous solutions containing a common ion (one also produced by dissolution of the ionic compound). This is an example of a phenomenon known as the common ion effect, which is a consequence of the law of mass action that may be explained using Le Chȃtelier’s principle. Consider the dissolution of silver iodide:
33.9K
Ladder Diagrams: Complexation Equilibria
424
Ladder diagrams are useful for evaluating equilibria involving metal-ligand complexes. The vertical scale of the ladder diagram represents the concentration of unreacted or free ligand, pL. The horizontal lines on the scale depict the log of stepwise formation constants for metal-ligand complexes and indicate the dominant species in all the regions.
The formation constant, K1, for the formation of Cd(NH3)2+ complex from cadmium and ammonia is 3.55 × 102. Log K1 (i.e. pNH3) is 2.55, and...
The formation constant, K1, for the formation of Cd(NH3)2+ complex from cadmium and ammonia is 3.55 × 102. Log K1 (i.e. pNH3) is 2.55, and...
424
