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Updated: May 17, 2026
13:56
Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
Published on: October 12, 2019
The van der Waals interactions in sphere-shell and cone-shell configurations
Americo Boza Troncoso1, Edgar Acosta
1Chemical Engineering and Applied Chemistry, University of Toronto, Ontario, Canada.
The Journal of Physical Chemistry. B
|October 26, 2012
Summary
This study presents new methods for calculating van der Waals interactions in micelles, crucial for understanding oil solubilization and surfactant behavior. These validated models accurately predict surface tensions and cohesive energies for alkanes.
Area of Science:
- Physical Chemistry
- Colloid and Surface Chemistry
Background:
- Understanding van der Waals interactions is key for micelle behavior.
- Accurate models are needed for oil solubilization and surfactant interactions.
Purpose of the Study:
- Introduce novel integration methods for van der Waals interactions.
- Apply these methods to sphere-shell and cone-shell geometries relevant to micelles.
Main Methods:
- Developed two new expressions for van der Waals integration.
- Sphere-shell method for a central sphere and surrounding shell.
- Cone-shell method for a truncated cone within a spherical shell.
Main Results:
- Validated sphere-shell method with alkane surface tensions, matching experimental data near the critical point.
- Validated cone-shell method with sphere-shell expression using alkane cohesive energies.
Conclusions:
- The new integration methods provide accurate predictions for systems involving micelles.
- These models advance the understanding of oil solubilization and surfactant interactions.
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