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関連する概念動画

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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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

StackBoostモデルに基づく水溶性の予測アルゴリズム

Bin Pan1, Xiaoyu Hou1, Mingxin Zhang1

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

PloS one
|August 29, 2025
PubMed
まとめ
この要約は機械生成です。

この研究では,有機化合物の水溶性を予測するための新しいモデルであるStackBoostを紹介しています. StackBoostは他のアンサンブルメソッドを大幅に上回り,水溶性の高い化合物を特定するのに役立ちます.

さらに関連する動画

Unraveling Entropic Rate Acceleration Induced by Solvent Dynamics in Membrane Enzymes
09:42

Unraveling Entropic Rate Acceleration Induced by Solvent Dynamics in Membrane Enzymes

Published on: January 16, 2016

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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
12:11

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

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関連する実験動画

Last 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
Unraveling Entropic Rate Acceleration Induced by Solvent Dynamics in Membrane Enzymes
09:42

Unraveling Entropic Rate Acceleration Induced by Solvent Dynamics in Membrane Enzymes

Published on: January 16, 2016

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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
12:11

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

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科学分野:

  • コンピュータ化学
  • 機械学習
  • 薬物の発見

背景:

  • 水溶性は,広範な応用を持つ重要な物理化学的性質です.
  • 溶解性の実験的決定は資源密集的である.
  • 精密な溶解性予測は,様々な科学分野において極めて重要です.

研究 の 目的:

  • 有機化合物の水溶性を予測するための新しいアンサンブル学習モデル,StackBoostを開発し評価する.
  • StackBoostのパフォーマンスを確立されたアンサンブル方法と比較する.
  • 高通量スクリーニングにおけるモデルの適用性と一般化能力を評価する.

主な方法:

  • スタックブーストモデルの開発
  • アダプティブ・ブースト (AdaBoost),グラデント・ブースト・リグレッション・ツリー (GBRT),ライト・グラデント・ブースト・マシン (LGBM),エクストリーム・グラデント・ブースト (XGBoost),ランダム・フォレスト (RF) との体系的な比較.
  • 大量のデータセットのスクリーニングと 移転学習による検証

主要な成果:

  • StackBoostは0. 90の決定係数 (R2),0. 29のRMSE,0. 22のMAEを達成しました.
  • StackBoostはすべての比較アンサンブルモデルを大幅に上回った.
  • 高通量スクリーニングにより,水溶性の高い化合物が成功しました.
  • このモデルは,データセットに相当な可移性を示し,良好な一般化能力を示した.

結論:

  • StackBoostは水溶性を予測するための非常に効果的なモデルです.
  • このモデルは実験的な方法の 効率的な代替手段を提供している.
  • StackBoostは,大規模なスクリーニングと一般化可能な溶解性予測の有望性を示しています.