Colloids and Interfaces

The most popular contact angle (CA)-based approaches for determination of solid surface free energy (SFE) are considered: (i) single liquid methods, mainly of Neumann and Chibowski, (ii) the multiple liquids approach of Owens–Wendt–Rabel–Kaelble (OWRK), and (iii) van Oss-Chaudhury–Good (vOCG) acid–base model. Evaluations based on Neumann and Chibowski models agree between each other. Under the assumption of equilibrium “wet wetting” (i.e., presence of saturated precursor film ahead of the drop), the model of Chibowski transforms in Lipatov’s interfacial equilibrium rule, i.e., the Antonow rule derived for the ternary point solid–liquid–gas. Very good agreement is observed between single and multiple liquids models where OWRK/vOCG values can be viewed as a mean of the individual SFE adopted by the solid with each of the wetting probes. Both approaches (single and multiple liquids) can be used in conjunction to evaluate SFE dispersion and polar components and to elucidate hydrophobicity and hydrophilicity. The implementation of apparently fully non-polar liquids (diiodomethane, bromonaphthalene) in OWRK and vOCG is practically and theoretically suspect. CA-based estimates represent apparent SFE determined by the interactions of both the solid surface and the probing liquid, which are very useful to elucidate the energy, chemistry and dynamics of the solid surface.

Georgi As. Georgiev

Stanislav Baluschev

Petar Eftimov

Mihaela Bacheva

Katharina Landfester

Addressing the Apparent Controversies Between the Contact Angle-Based Models for Estimation of Surface Free Energy: A Critical Review

解决基于接触角模型估算表面自由能的明显争议：一项批判性综述

Surfactants are among the most versatile molecules in the chemical industry because they can self-assemble in bulk solutions and at interfaces. Predicting the properties of surfactant solutions, such as their critical micelle concentration (CMC), limiting surface tension (γcmc), and maximal packing density (Γmax) at water–air interfaces, is essential to their rational design. However, the relationship between surfactant structure and these properties is complex and difficult to predict theoretically. Here, we develop a graph neural network (GNN)-based quantitative structure–property relationship (QSPR) model to predict the CMC, γcmc, and Γmax. Ninety-two surfactant data points, encompassing all types of surfactants—anionic, cationic, zwitterionic, and nonionic—are fed into the model, covering a temperature range of [20–30 °C], which contributes to its generalization across all surfactant types. We show that our models have high accuracy (R2 = 0.87 on average in tests) in predicting the three parameters across all types of surfactants. The effectiveness of the QSPR model in capturing the variation of CMC, γcmc, and Γmax with molecular design parameters are carefully assessed. The curated dataset, developed model, and critical assessment of the developed model will contribute to the development of improved surfactants QSPR models and facilitate their rational design for diverse applications.

Seokgyun Ham

Xin Wang

Hongwei Zhang

Brian Lattimer

Rui Qiao

A GNN-Based QSPR Model for Surfactant Properties

基于GNN的表面活性剂性质QSPR模型

By using the sessile drop method, the wetting properties of nonionic fluorocarbon surfactants (FNS-1 and FNS-2) and anionic fluorocarbon surfactant (FAS) solutions on the surface of polytetrafluoroethylene (PTFE) were investigated. Meanwhile, the effects of surfactant concentration on the contact angle, adhesion tension, PTFE–liquid interfacial tension, and work of adhesion of the fluorocarbon surfactant with different structures were detected. The results demonstrate that the adsorption amount of the three fluorocarbon surfactants at the air–liquid interface is 1.5~2 times higher than their adsorption amount at the PTFE–solution interface. Before critical micelle concentration (CMC), the fluorocarbon surfactant molecules rely on their hydrophobic groups to adsorb on the PTFE surface. The smallest molecular size of FNS-2 results in the largest adsorption amount, while electrostatic repulsion and large steric hindrance result in the smallest adsorption amount for FAS. Above CMC, the fluorocarbon surfactants form semi-micelles to adsorb on the PTFE surface. The hydrophilic modification ability of the three fluorocarbon surfactants for the PTFE surface is stronger than that of reported surfactants, and the contact angle can be reduced to about 20° at high concentrations. The order of the hydrophilic modification ability is FNS-2 &gt; FNS-1 &gt; FAS. Hydrophilic EO groups can effectively enhance the hydrophilicity of FNS-1 and FNS-2. Due to the hydrophobic -CH3 group and the smaller adsorption amount, FNS-1 possesses a weaker hydrophilic modification ability than FNS-2. Investigating the adsorption behavior of fluorocarbon surfactants on the PTFE surface can help us to better utilize fluorocarbon surfactants. This could have broad implications for colloid and interface science.

Fei Yan

Cheng Ma

Qingtao Gong

Wangjing Ma

Zhiqiang Jin

Zhicheng Xu

Lei Zhang

Lu Zhang

Adsorption Behavior of Fluorocarbon Surfactants on Polytetrafluoroethylene Surface

氟碳表面活性剂在聚四氟乙烯表面吸附行为

The formation of beta-lactoglobulin (BLG)/sodium polystyrene sulfonate (PSS) complexes decelerates the change in the surface properties of the mixed solutions with the surface age and increases the steady-state dilational surface elasticity in a narrow PSS concentration range. At the same time, the changes in the surface properties are accelerated in the dispersions of BLG fibrils with and without PSS due to the influence of small peptides coexisting with fibrils. A decrease in the peptide concentration as a result of the dispersion purification leads to slower changes in the surface properties at low PSS concentrations. The increase in the polyelectrolyte concentration results in an increase in the steady-state surface elasticity due to the fibril/PSS complex formation and in very slow changes in the surface properties if the polyelectrolyte exceeds a certain critical value. The latter effect is a consequence of the formation of large aggregates and of an increase in the electrostatic adsorption barrier. The consecutive adsorption of BLG fibrils and PSS leads to the formation of regular multilayers at the liquid–gas interface. The multilayer properties change noticeably with an increase in the number of layers from four to six in agreement with previous results on the multilayers of PSS with an oppositely charged synthetic polyelectrolyte, presumably due to the heterogeneity of the first PSS layer. The dynamic elasticity of the multilayers approaches 250 mN/m, indicating that they can effectively stabilize foams and emulsions.

A. G. Bykov

G. Loglio

R. Miller

E. A. Tsyganov

Z. Wan

B. A. Noskov

Mixed Adsorption Mono- and Multilayers of ß-Lactoglobulin Fibrils and Sodium Polystyrene Sulfonate

ß-乳球蛋白纤维和聚苯乙烯磺酸钠的混合吸附单层与多层

Nanoemulsions, characterized by their nanosized particles ranging from 20 to 200 nm, are effective carriers for drug molecules. Our novel oil-in-water nanoemulsion, NE-FLO™, formulated from lemon and fish byproduct oils, demonstrates promising antioxidant and anti-inflammatory activities, with initial studies indicating nontoxicity to normal skin cells. This study investigated the safety of NE-FLO™ using brine shrimp (Artemia salina) and zebrafish (Danio rerio) models, focusing on concentration-dependent effects and LC50 values. At lower concentrations (0.1 mg·L−1, 0.01 mg·L−1, and 0.001 mg·L−1), NE-FLO™ showed minimal toxicity without adverse effects. However, at 1 mg·L−1, reduced survival rates indicate potential toxicity. Specifically, this concentration also induces altered swimming behaviors in zebrafish. LC50 values are 8.7474 mg·L−1 for brine shrimp and 0.316 mg·L−1 for adult zebrafish. These results underscore the necessity for further detailed investigations into NE-FLO™, balancing its therapeutic benefits with potential toxicity risks. This study emphasizes the importance of optimizing nanoemulsion formulations from fish oil and conducting comprehensive safety assessments to meet regulatory standards.

Amira Ayman Hendawy

Amal A. M. Elgharbawy

Najihah Mohd Noor

Nurhidayu Al-Saari

Nor Azrini Nadiha Azmi

Hamzah Mohd Salleh

Exploring the Safety of the Sustainable Toxicity Testing in Zebrafish and Brine Shrimp Using Nanoemulsions Formulated from Fish Byproducts and Lemon Oil

探索利用鱼副产品和柠檬油制备的纳米乳液在斑马鱼和卤虫中进行可持续毒性测试的安全性

A theory for the micelle formation of nonionic head-tail amphiphiles (detergents) in aqueous solutions is derived based on the traditional molecular thermodynamic modeling approach and a variant of the Flory–Huggins theory that goes beyond lattice models. The theory is used to analyze experimental values for the critical micelle concentration of n-alkyl-ß-D-maltosides within a mass action model. To correlate those parts of the micellization free energy, which depend on the transfer of hydrophobic molecule parts into the aqueous phase, with molecular surfaces, known data for the solubility of alkanes in water are reanalyzed. The correct surface tension to be used in connection with the solvent-excluded surface of the alky tail is ~30 mN/m. This value is smaller than the measured surface tension of a macroscopic alkane–water interface, because the transfer free energy contains a contribution from the incorporation of the alkane or alkyl chain into water, representing the change in free volume during the aqueous phase. The Flory–Huggins theory works well, if one takes into account the difference in liberation free energy between micelles and monomers, which can be described in terms of the aggregation number as well as the thermal de Broglie wavelength and the free volume of the detergent monomer.

Frank Müh

The Entropy of Mixing in Self-Assembly and the Role of Surface Tension in Modeling the Critical Micelle Concentration

自组装中的混合熵及其在临界胶束浓度建模中表面张力的作用

短名
Journal Impact	2.38
国际分区	CHEMISTRY, PHYSICAL(Q3)

ISSN	2504-5377
h-index	27

涉及主题	化学物理材料科学工程类有机化学生物化学工程量子力学物理化学生物化学复合材料热力学纳米技术地质学色谱法冶金水溶液核磁共振光学吸附计算机科学数学遗传学
出版信息	出版商: Multidisciplinary Digital Publishing Institute (MDPI)，出版周期: ，期刊类型: journal，开源期刊: 是
基本数据	创刊年份: 2017，原创研究文献占比: 86.42%，自引率:4.00%， Gold OA占比: 100.00%
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Colloids and Interfaces

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Addressing the Apparent Controversies Between the Contact Angle-Based Models for Estimation of Surface Free Energy: A Critical Review

A GNN-Based QSPR Model for Surfactant Properties

Adsorption Behavior of Fluorocarbon Surfactants on Polytetrafluoroethylene Surface

Mixed Adsorption Mono- and Multilayers of ß-Lactoglobulin Fibrils and Sodium Polystyrene Sulfonate

Exploring the Safety of the Sustainable Toxicity Testing in Zebrafish and Brine Shrimp Using Nanoemulsions Formulated from Fish Byproducts and Lemon Oil

Adsorption Behavior of Fluorocarbon Surfactants on Polytetrafluoroethylene Surface

A GNN-Based QSPR Model for Surfactant Properties

Addressing the Apparent Controversies Between the Contact Angle-Based Models for Estimation of Surface Free Energy: A Critical Review

Mixed Adsorption Mono- and Multilayers of ß-Lactoglobulin Fibrils and Sodium Polystyrene Sulfonate

The Entropy of Mixing in Self-Assembly and the Role of Surface Tension in Modeling the Critical Micelle Concentration