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Related Concept Videos

Micelles01:30

Micelles

Micelle formation is an intricate process that hinges on the properties of amphiphilic or amphipathic molecules and the conditions of the system in which they are found. Amphiphilic molecules, which have both hydrophilic (water-attracting) and hydrophobic (water-repelling) parts, play a critical role in this process.In aqueous environments, these molecules arrange themselves such that their hydrophilic heads are turned towards the water phase, while their hydrophobic tails are oriented away...
Surface Active Agents01:27

Surface Active Agents

Surfactants, named for their behavior at interfaces, positively adsorb at the interfaces of two phases, reducing interfacial tension. Their versatility as emulsifiers, detergents, and foaming agents stems from this ability. Surfactants, often termed amphiphiles, share the property of amphipathy, with molecules having both hydrophilic and hydrophobic portions. The hydrophilic part is called the head, and the hydrophobic part, including an elongated alkyl substituent, forms the tail.Surfactants...
Enthalpy of Solution02:39

Enthalpy of Solution

There are two criteria that favor, but do not guarantee, the spontaneous formation of a solution:
Theories of Dissolution: The Danckwerts' Model and Interfacial Barrier Model01:09

Theories of Dissolution: The Danckwerts' Model and Interfacial Barrier Model

Various dissolution theories provide insight into the factors that influence the dissolution rate. Danckwerts' Model suggests that turbulence, rather than a stagnant layer, characterizes the dissolution medium at the solid-liquid interface. In this model, the agitated solvent contains macroscopic packets that move to the interface via eddy currents, facilitating the absorption and delivery of the drug to the bulk solution. The regular replenishment of solvent packets maintains the concentration...
Entropy and Solvation02:05

Entropy and Solvation

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 ≥ 15); an...
Solubility03:00

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)...

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Synthesis of Monocyte-targeting Peptide Amphiphile Micelles for Imaging of Atherosclerosis
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Implicit-solvent models for micellization: nonionic surfactants and temperature-dependent properties.

Arben Jusufi1, Samantha Sanders, Michael L Klein

  • 1Institute for Computational Molecular Science, Temple University, Philadelphia, Pennsylvania 19122, USA.

The Journal of Physical Chemistry. B
|January 12, 2011
PubMed
Summary
This summary is machine-generated.

This study enhances a surfactant micellization model for nonionic and ionic surfactants across various temperatures. The improved model accurately predicts critical micelle concentrations and aggregation numbers, aligning closely with experimental data.

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Area of Science:

  • Physical Chemistry
  • Computational Chemistry
  • Materials Science

Background:

  • Understanding surfactant behavior is crucial for numerous industrial applications.
  • Existing models often lack explicit temperature dependence or broad applicability to different surfactant types.
  • Implicit-solvent models offer a computationally efficient approach to studying complex molecular systems.

Purpose of the Study:

  • To extend an existing implicit-solvent model for surfactant micellization to include nonionic surfactants and explicit temperature dependence.
  • To investigate the micellization properties (critical micelle concentration and aggregation number) of various surfactants.
  • To validate the model's predictive capabilities against experimental data.

Main Methods:

  • Development and parametrization of an implicit-solvent model for polyethylene glycol (PEG) surfactants.
  • Grand canonical Monte Carlo simulations to investigate micellization.
  • Thermodynamic approaches to quantify hydrophobic attraction and temperature dependence.
  • Systematic variation of surfactant ethoxy and hydrocarbon tail segments.

Main Results:

  • The extended model accurately predicts critical micelle concentrations (cmc) and micellar aggregation numbers for both ionic and nonionic surfactants.
  • The model demonstrates strong agreement with experimental results across a temperature range of 280 K to 365 K.
  • Investigated various surfactant structures, including sodium dodecyl sulfate, dodecyltrimethylammonium bromide and chloride, and PEG surfactants.

Conclusions:

  • The developed implicit-solvent model provides a robust and accurate method for predicting surfactant micellization properties.
  • The model's explicit temperature dependence and applicability to diverse surfactant types enhance its utility in computational chemistry.
  • Near-quantitative agreement with experimental data validates the model's predictive power for surfactant aggregation behavior.