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相关概念视频

Entropy and Solvation02:05

Entropy and Solvation

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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...
6.9K
Supercritical Fluid Chromatography01:18

Supercritical Fluid Chromatography

175
Supercritical fluid chromatography (SFC) provides a beneficial substitute for gas chromatography (GC) and liquid chromatography (LC) for certain samples because it merges the top attributes of both techniques. SFC allows the separation and analysis of compounds that GC or LC does not easily manage. These compounds are traditionally nonvolatile or thermally unstable, making GC unsuitable and lacking functional groups required for HPLC analysis.
SFC utilizes a supercritical fluid mobile phase,...
175
Physical Properties Affecting Solubility02:19

Physical Properties Affecting Solubility

22.2K
Solutions of Gases in Liquids
As for any solution, the solubility of a gas in a liquid is affected by the attractive intermolecular forces between solute and solvent species. Unlike solid and liquid solutes, however, there is no solute-solute intermolecular attraction to overcome when a gaseous solute dissolves in a liquid solvent since the atoms or molecules comprising a gas are far separated and experience negligible interactions. Consequently, solute-solvent interactions are the sole...
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Solubility Equilibria03:07

Solubility Equilibria

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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...
51.5K
Chemical and Solubility Equilibria02:21

Chemical and Solubility Equilibria

4.0K
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,...
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Intermolecular Forces and Physical Properties02:56

Intermolecular Forces and Physical Properties

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相关实验视频

Updated: May 13, 2025

Achieving Moderate Pressures in Sealed Vessels Using Dry Ice As a Solid CO2 Source
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在scCO2中改进了可溶性预测,使用热力学信息机器学习模型.

Dmitriy M Makarov1, Nikolai N Kalikin1, Yury A Budkov1,2

  • 1Laboratory of Multiscale Modeling of Molecular Systems, G.A. Krestov Institute of Solution Chemistry of the Russian Academy of Sciences, Akademicheskaya Street, Ivanovo 153045, Russia.

Journal of chemical information and modeling
|April 15, 2025
PubMed
概括

预测在超临界二氧化碳 (scCO2) 中的溶解度对于有效的药物开发至关重要. 这项研究使用具有热力学特性的域感知机器学习来改善可溶性预测,增强实验设计.

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相关实验视频

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Achieving Moderate Pressures in Sealed Vessels Using Dry Ice As a Solid CO2 Source
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科学领域:

  • 计算化学的计算化学
  • 化学工程是化学工程的重要组成部分.
  • 机器学习应用 机器学习应用

背景情况:

  • 在超临界二氧化碳 (scCO2) 中准确的溶解性预测对于优化实验设计和降低化学过程成本至关重要.
  • 已经编制了一个包含31,975个可溶性记录的综合数据库,支持各种化学化合物的预测模型的开发,特别是类似药物的物质.

研究的目的:

  • 开发和评估一个域意识的机器学习方法,用于预测scCO2中的溶解度.
  • 将控制相变的热力学特性纳入溶解性预测模型中.
  • 为了比较CatBoost算法的有效性与以导向传递消息的基于图形的架构.

主要方法:

  • 采用了一个域意识的机器学习策略,整合了与相位过渡相关的热力学特征.
  • 预测模型是使用CatBoost算法和基于图形的架构构建的,其中包含有定向消息传递.
  • 还预测了辅助溶解物质的特性,如点,临界参数,蒸发的度和Gibbs自由能量溶解.

主要成果:

  • 这项研究证明了将特定领域的热力学特征纳入研究的有效性,以提高scCO2可溶性预测的准确性.
  • CatBoost和基于图形的模型都显示出有希望的结果,域特定的功能显著改善了预测性能.
  • 预测的辅助性质为scCO2中的溶解物行为提供了进一步的见解.

结论:

  • 整合特定领域的热力学特征显著提高了在scCO2中溶解度的预测准确性.
  • 开发的模型显示出良好的概括能力,即使对于初始训练领域之外的化合物.
  • 这种方法简化了实验设计,提供可靠的可溶性预测药物类物质和其他化合物.