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相关概念视频

Solubility Equilibria: Ionic Product of Water01:16

Solubility Equilibria: Ionic Product of Water

1.1K
Pure water is a weak electrolyte; only a small amount ionizes into hydrogen and hydroxide ions. At any given temperature, the concentration of undissociated water is almost constant, so the ionic product of water is the product of the hydrogen and hydroxide ion concentrations, denoted as Kw. The square root of Kw gives the individual ion concentrations.
The ionic product of water varies with temperature, and its value is 1.0 x 10−14 at standard experimental conditions. Per Le...
1.1K
Factors Affecting Solubility04:01

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
Solubility Equilibria: Overview01:09

Solubility Equilibria: Overview

824
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...
824
Solubility of Ionic Compounds02:55

Solubility of Ionic Compounds

64.1K
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.
64.1K
Solubility Equilibria03:07

Solubility Equilibria

53.2K
Solubility equilibria are established when the dissolution and precipitation of a solute species occur at equal rates. These equilibria underlie many natural and technological processes, ranging from tooth decay to water purification. An understanding of the factors affecting compound solubility is, therefore, essential to the effective management of these processes. This section applies previously introduced equilibrium concepts and tools to systems involving dissolution and precipitation.
The...
53.2K
Solubility03:00

Solubility

18.3K
Solution, Solubility, and Solubility Equilibrium
A solution is a homogeneous mixture composed of a solvent, the major component, and a solute, the minor component. The physical state of a solution—solid, liquid, or gas—is typically the same as that of the solvent. Solute concentrations are often described with qualitative terms such as dilute (of relatively low concentration) and concentrated (of relatively high concentration).
In a solution, the solute particles (molecules,...
18.3K

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相关实验视频

Updated: Sep 9, 2025

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
10:52

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Published on: April 12, 2019

12.9K

基于StackBoost模型的水溶性预测算法

Bin Pan1, Xiaoyu Hou1, Mingxin Zhang1

  • 1College of Science, LiaoNing Petrochemical University, Fushun, China.

PloS one
|August 29, 2025
PubMed
概括
此摘要是机器生成的。

这项研究介绍了StackBoost,一种用于预测有机化合物水溶性的新型模型. StackBoost显著优于其他组合方法,有助于识别具有高水溶性潜力的化合物.

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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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相关实验视频

Last Updated: Sep 9, 2025

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Published on: April 12, 2019

12.9K
Unraveling Entropic Rate Acceleration Induced by Solvent Dynamics in Membrane Enzymes
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Unraveling Entropic Rate Acceleration Induced by Solvent Dynamics in Membrane Enzymes

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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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Published on: April 8, 2020

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科学领域:

  • 计算化学
  • 机器学习
  • 药物发现

背景情况:

  • 水溶性是一种具有广泛应用的关键物理化学性质.
  • 实验性溶解度的确定是资源密集的.
  • 准确的可溶性预测对于各种科学领域至关重要.

研究的目的:

  • 开发和评估一个新的集体学习模型,StackBoost,用于预测有机化合物的水溶性.
  • 将StackBoost的性能与已建立的组合方法进行比较.
  • 评估该模型在高通量选中的适用性及其概括能力.

主要方法:

  • 开发了StackBoost模型.
  • 与自适应增强 (AdaBoost),梯度增强回归树 (GBRT),轻梯度增强机 (LGBM),极端梯度增强 (XGBoost) 和随机森林 (RF) 的系统比较.
  • 使用大数据集的高通量选和转移学习进行验证.

主要成果:

  • StackBoost的确定系数 (R2) 为0. 90,RMSE为0. 29,MAE为0. 22.
  • StackBoost 的表现显著超过了所有比较组合模型.
  • 高通量选成功发现具有高水溶性潜力的化合物.
  • 该模型在数据集中显示了相当大的可转移性,表明了良好的概括能力.

结论:

  • StackBoost是预测水溶性的一个非常有效的模型.
  • 该模型为实验方法提供了资源高效的替代方案.
  • StackBoost对大规模选和可通用的可溶性预测具有前景.