概括
从第一原理预测溶解度仍然具有挑战性. 本研究介绍了在有机溶剂中的可溶性实验,桥梁理论和实验,以确定当前理解的差距.
科学领域:
- 热力学是一种热力学.
- 统计力学 统计力学
- 物理化学 物理化学
背景情况:
- 热力学和统计力学为溶解性提供了一个理论框架.
- 从第一原理对真实系统的可溶性进行定量预测是很困难的.
研究的目的:
- 在原型溶解物-溶剂系统中提出溶解性实验的结果.
- 评估这些溶解度可以从分子第一原理来理解的程度.
- 讨论当前预测模型中的局限性和缺失元素.
主要方法:
- 在简单的有机溶剂中实验性确定的溶解性.
- 实验数据与理论预测的比较,这些预测来自分子第一原理.
主要成果:
- 对于特定的有机溶剂系统,提出了的溶解度数据.
- 分析一致性和实验结果与理论预测之间的差异.
- 确定当前第一原则方法不足的领域.
结论:
- 实验可溶性数据为理论模型提供了一个基准.
- 从第一个原则来理解可溶性需要进一步发展.
- 当前理论中的差距突出了未来物理化学研究的方向.
相关概念视频
Gas Solubility
Gas solubility in liquids forms liquid-gas solutions, such as soft drinks, where carbon dioxide is dissolved in water, and the ocean, where the solubility of oxygen and carbon dioxide supports marine life. The ability of oceans to dissolve gases impacts weather conditions in the troposphere.However, gas-liquid interactions vary. For instance, hydrogen chloride gas is highly soluble in water, while oxygen's solubility is much lower. Because these solutions are non-ideal, Raoult’s law, which...
Physical Properties Affecting Solubility
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...
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...
Molecular Comparison of Gases, Liquids, and Solids
Particles in a solid are tightly packed together (fixed shape) and often arranged in a regular pattern; in a liquid, they are close together with no regular arrangement (no fixed shape); in a gas, they are far apart with no regular arrangement (no fixed shape). Particles in a solid vibrate about fixed positions (cannot flow) and do not generally move in relation to one another; in a liquid, they move past each other (can flow) but remain in essentially constant contact; in a gas, they move...
Solubility
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, atoms, and/or ions)...
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, atoms, and/or ions)...
Physical Principles Governing Gas Exchange
Gas behavior plays a vital role in understanding bodily processes such as external and internal respiration. External respiration involves the diffusion of oxygen into the blood and carbon dioxide out of it in the lungs. In contrast, internal respiration happens in body tissues, where these gases move in opposite directions.
Gas Laws Governing Respiration
The behavior of gases is guided by Dalton's Law of partial pressures and Henry's Law.
Dalton's Law asserts that the total pressure exerted by...
Gas Laws Governing Respiration
The behavior of gases is guided by Dalton's Law of partial pressures and Henry's Law.
Dalton's Law asserts that the total pressure exerted by...
Chemical and Solubility Equilibria
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, the Gibbs energy change must be...


