通过自相一致的场理论量化非离子和离子表面活性剂的临界微粒度
Chao Duan1, Mu Wang2, Ahmad Ghobadi2
1Department of Chemical and Biomolecular Engineering, University of California Berkeley, Berkeley, 94720, CA, United States.
Journal of colloid and interface science
|August 8, 2025
概括
一个新的自相一致的场理论准确地预测了非离子和离子表面活性剂的临界微粒度 (CMC),包括盐效应. 该理论显示了对各种表面活性剂类型的实验数据的定量一致.
科学领域:
- 物理化学 物理化学
- 体科学 体科学 体科学
- 计算化学计算化学
背景情况:
- 量化关键菌度 (CMC) 以及其对分子结构和环境条件的依赖是具有挑战性的.
- 现有的模型与详细的分子结构,化学特异性相互作用和对离子表面活性剂和盐效应至关重要的远程静电相互作用作斗争.
研究的目的:
- 开发一种适用于非离子和离子表面活性剂的多功能自一致场理论 (SCFT).
- 准确地建模CMC,细胞结构和化动力学,结合详细的分子结构和静电相互作用.
- 研究盐度和特定离子对表面活性剂行为的影响.
主要方法:
- 开发了一种SCFT模型,将短距离的范德瓦尔斯相互作用与远距离的静电相互作用脱.
- 计算了微粒结构和子体内的自由能量,将其整合到稀释溶液热力学中.
- 将理论应用于基聚乙烯乙 (CmEn),二甲硫酸盐 (SDS) 和二甲硫酸盐 (SLES).
主要成果:
- 通过调整组成参数,预测了CmEn表面活性剂的广泛的CMC.
- 证明了降低CMC与增加盐度的SDS,捕获特定的阴离子和离子效应.
- 观察到CMC和菌根大小对SLES的氧乙烯组的非单调依赖.
结论:
- 开发的SCFT对于预测表面活性剂的行为是有效和通用的.
- 理论预测显示了对CmEn,SDS和SLES的实验数据的定量一致.
- 该模型成功地捕获了复杂的盐效应和分子结构依赖的现象.
相关概念视频
Colloids
17.9K
Children at play often make suspensions such as mixtures of mud and water, flour and water, or a suspension of solid pigments in water known as tempera paint. These suspensions are heterogeneous mixtures composed of relatively large particles that are visible to the naked eye or can be seen with a magnifying glass. They are cloudy, and the suspended particles settle out after mixing. On the other hand, a solution is a homogeneous mixture in which no settling occurs and in which the dissolved...
17.9K
Thermodynamics: Activity Coefficient
1.8K
Activity is the measure of the effective concentration of the species in solution. It can be expressed as the product of the molar concentration of the species and its activity coefficient. The activity coefficient is a dimensionless quantity and depends on the total ionic strength of the solution.
The activity coefficient is a measure of the deviation from ideal behavior. When the ionic strength of the solution is minimal, the activity coefficient of an ionic species is close to unity, making...
The activity coefficient is a measure of the deviation from ideal behavior. When the ionic strength of the solution is minimal, the activity coefficient of an ionic species is close to unity, making...
1.8K
Intermolecular Forces
61.1K
Atoms and molecules interact through bonds (or forces): intramolecular and intermolecular. The forces are electrostatic as they arise from interactions (attractive or repulsive) between charged species (permanent, partial, or temporary charges) and exist with varying strengths between ions, polar, nonpolar, and neutral molecules. The different types of intermolecular forces are ion–dipole, dipole–dipole, hydrogen bonds, and dispersion; among these, dipole–dipole, hydrogen...
61.1K
Detergent Purification of Membrane Proteins
5.3K
Detergents are used to purify the integral proteins of the membrane. The hydrophobic portion of the detergent can replace membrane phospholipids while solubilizing the membrane proteins. When detergent monomers reach a specific concentration in a solution called critical micelle concentration (CMC), they form micelles. Above CMC, the concentration of the detergent monomers remains in equilibrium with the micelle. The number of detergent monomers present in the CMC varies for each detergent, and...
5.3K
Ionic Strength: Overview
1.7K
The ionic strength of a solution is a quantitative way of expressing the total electrolyte concentration of a solution. This concept was first introduced in 1921 by two American physical chemists, Gilbert N. Lewis and Merle Randall, while describing the activity coefficient of strong electrolytes. During the calculation of ionic strength (I or μ), all the cations and anions are considered. However, the concentration (c) of an ion with a greater charge number (z) has a greater contribution...
1.7K
Enthalpy of Solution
25.3K
There are two criteria that favor, but do not guarantee, the spontaneous formation of a solution:
25.3K


