Water/oil interfacial tension reduction – an interfacial entropy driven process

Bui, Tai; Frampton, H.; Huang, Shanshan; Collins, I.R.; Striolo, Alberto; Michaelides, Angelos

doi:10.1039/d1cp03971g

Cited by 27 publications

(22 citation statements)

References 98 publications

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“…When no surfactant is present, oil and water molecules at the interface lose their degrees of freedom, since parallel alignments occur, due to strong short‐range van der Waals interactions between the two phases. Conversely, the addition of a surfactant pushes away the oily molecules from the water surface, making them more disordered, by increasing their rotational and translational modes [49] . As reported in the Table of Figure 1, all the galactoside‐based esters ( 17 ab , 17 cd and 17 ad ) led to a strong IFT reduction, much more than the corresponding glucoside‐based isomers ( SERab , SERcd and SERad ).…”

Section: Resultsmentioning

confidence: 91%

From Lactose to Alkyl Galactoside Fatty Acid Esters as Non‐Ionic Biosurfactants: A Two‐Step Enzymatic Approach to Cheese Whey Valorization

et al. 2023

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A library of alkyl galactosides was synthesized to provide the “polar head” of sugar fatty acid esters to be tested as non‐ionic surfactants. The enzymatic transglycosylation of lactose resulted in alkyl β‐D‐galactopyranosides, whereas the Fischer glycosylation of galactose afforded isomeric mixtures of α‐ and β‐galactopyranosides and α‐ and β‐galactofuranosides. n‐Butyl galactosides from either routes were enzymatically esterified with palmitic acid, used as the fatty acid “tail” of the surfactant, giving the corresponding n‐butyl 6‐O‐palmitoyl‐galactosides. Measurements of interfacial tension and emulsifying properties of n‐butyl 6‐O‐palmitoyl‐galactosides revealed that the esters of galactopyranosides are superior to those of galactofuranosides, and that the enantiopure n‐butyl 6‐O‐palmitoyl‐β‐D‐galactoside, prepared by the fully enzymatic route, leads to the most stable emulsion. These results pave the way to the use of lactose‐rich cheese whey as raw material for the obtainment of bio‐based surfactants.

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Section: Resultsmentioning

confidence: 91%

From Lactose to Alkyl Galactoside Fatty Acid Esters as Non‐Ionic Biosurfactants: A Two‐Step Enzymatic Approach to Cheese Whey Valorization

et al. 2023

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“…10 Methods have also been developed to calculate entropy associated with solvation, [11][12][13][14] hydrophobic interaction, 15,16 and interfacial tension. 17 Considering the extensive development of theoretical and computational methods for entropy calculation, this review does not intend to provide a comprehensive discussion on all active fronts of entropic modeling. Rather, this review focuses on four computational approaches for entropy calculation: normal mode analysis, free volume theory, two-phase thermodynamics theory, and configurational entropy modeling.…”

Section: Computational Modeling Approaches Including Molecular Dynami...mentioning

confidence: 99%

Computational Strategies for Entropy Modeling in Chemical Processes

Shin

Yang

2023

Preprint

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Computational simulations of entropy are important in understanding the thermodynamic forces that drive chemical reactions on a molecular scale. In recent years, various algorithms have been developed and applied in conjunction with molecular modeling techniques to evaluate the change of entropy in solvation, hydrophobic interactions, and chemical reactions. The aim of this review is to highlight four specific computational entropy calculation methods: normal mode analysis, free volume model, two-phase thermodynamics, and configurational entropy modeling. The technical aspects, applications, and limitations of each method will be discussed in detail.

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“…Today, there are multiple force fields (CHARMM, , OPLS, , AMBER, GROMOS, − and others) well tested for multiple atom types and implemented in easy-to-use engines like LAMMPS and GROMACS. , One can thus expect that there will be multiple studies describing surfactant micellization and adsorption (to take just two examples) for different molecules. However, there are relatively few such studies so far, mainly due to the huge computational cost of doing fully atomistic simulations. − As Jusufi and Panagiotopoulos described in 2015, “The CMC of a commonly studied ionic surfactant, sodium dodecyl sulfate (SDS), is approximately 8 mM at room temperature. A typical micellar aggregate near the CMC for this system contains around 60 surfactant molecules.…”

Section: Atomistic Modelingmentioning

confidence: 99%

Mesoscale Modeling of Micellization and Adsorption of Surfactants and Surfactant-Like Polymers in Solution: Challenges and Opportunities

Ginzburg

2022

Ind. Eng. Chem. Res.

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Surfactants and surfactant-like amphiphilic polymers play important roles in many industrial processes (e.g., home and personal care, laundry, paints and coatings, and biopharmaceuticals). In the past two decades, significant progress has been achieved in understanding and modeling crucial surfactant properties (e.g., critical micellization concentration [CMC], cloud points, adsorption, and stabilization of colloidal particles against flocculation), but many challenges still remain. In this review, several popular data-driven, atomistic, and coarse-grained modeling approaches are described that are used to study surfactant properties. Then, specific examples of how these approaches are used for specific applications are provided. Finally, opportunities and challenges for surfactant theory and modeling are discussed.

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Water/oil interfacial tension reduction – an interfacial entropy driven process

Abstract: The interfacial tension (IFT) of a fluid-fluid interface plays an important role in a wide range of applications and processes. When low IFT is desired, surface active compounds (\eg surfactants)...

Cited by 27 publications

References 98 publications

From Lactose to Alkyl Galactoside Fatty Acid Esters as Non‐Ionic Biosurfactants: A Two‐Step Enzymatic Approach to Cheese Whey Valorization

From Lactose to Alkyl Galactoside Fatty Acid Esters as Non‐Ionic Biosurfactants: A Two‐Step Enzymatic Approach to Cheese Whey Valorization

Computational Strategies for Entropy Modeling in Chemical Processes

Mesoscale Modeling of Micellization and Adsorption of Surfactants and Surfactant-Like Polymers in Solution: Challenges and Opportunities

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