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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...
Colloids03:22

Colloids

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...
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)...
Factors Affecting Dissolution: Particle Size and Effective Surface Area01:23

Factors Affecting Dissolution: Particle Size and Effective Surface Area

Dissolution kinetics, an essential aspect of oral drug delivery, is significantly influenced by the drug's particle size. According to the Noyes-Whitney dissolution model, the dissolution rate correlates directly with the drug's surface area. The larger the surface area, the higher the drug's solubility in water, leading to a faster drug dissolution rate. Reducing particle size increases the effective surface area, enhancing the dissolution process. Micronization and nanosizing are employed to...
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...

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Studying Surfactant Effects on Hydrate Crystallization at Oil-Water Interfaces Using a Low-Cost Integrated Modular Peltier Device
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Micellization behavior of coarse grained surfactant models.

Samantha A Sanders1, Athanassios Z Panagiotopoulos

  • 1Department of Chemical Engineering and Institute for the Science and Technology of Materials, Princeton University, Princeton, New Jersey 08544, USA.

The Journal of Chemical Physics
|March 25, 2010
PubMed
Summary

Coarse-grained surfactant models show promise for studying micellization, but require refinement. Simulations reveal underprediction of critical micelle concentration for zwitterionic surfactants, highlighting areas for model improvement.

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Area of Science:

  • Computational chemistry
  • Soft matter physics
  • Chemical physics

Background:

  • Surfactant behavior, including micellization, is crucial in various chemical and biological processes.
  • Coarse-grained (CG) models offer computational efficiency for studying large-scale phenomena like micelle formation.
  • Accurate CG models are needed to bridge the gap between atomistic simulations and experimental observations.

Purpose of the Study:

  • To evaluate the micellization behavior of two continuum-space, coarse-grained surfactant models: MARTINI and Shinoda et al.
  • To determine the critical micelle concentration (cmc) and aggregate size distributions using microsecond molecular dynamics simulations.
  • To assess the accuracy of these models compared to experimental data for zwitterionic and nonionic surfactants.

Main Methods:

  • Microsecond time-scale molecular dynamics (MD) simulations.
  • Utilized the MARTINI and Shinoda et al. coarse-grained surfactant models.
  • Employed replica exchange method to enhance sampling efficiency, though with modest improvements.
  • Extrapolation techniques were used to estimate cmc at low temperatures.

Main Results:

  • Both CG models significantly underpredict experimental cmc for zwitterionic surfactants near room temperature.
  • The models show closer agreement with experimental cmc for nonionic surfactants.
  • Observed aggregation numbers align with experimental values for both surfactant types.
  • Incorrect temperature dependence of cmc was noted, attributed to the use of unstructured solvents.

Conclusions:

  • The studied CG models provide a reasonable approximation for aggregation numbers but require significant refinement for accurate cmc prediction, especially for zwitterionic surfactants.
  • The underprediction of cmc and incorrect temperature dependence suggest limitations in the current models, particularly concerning solvent representation.
  • Future model development should focus on improving solvent interactions and potentially incorporating more detailed physics to achieve quantitative agreement with experimental micellization behavior.