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Published on: April 12, 2019
Solvation force between surfaces modified by tethered chains: a density functional approach.
Orest Pizio1, László Pusztai, Zofia Sokołowska
1Instituto de Química de la UNAM, Coyoacán 04510, Mexico. pizio@servidor.unam.mx
The Journal of Chemical Physics
|April 10, 2009
Summary
Tethered chain molecules on pore walls significantly alter solvation forces. Repulsive forces dominate narrow pores, while wider pores exhibit attractive forces due to chain structure and wall modification.
Area of Science:
- Physical Chemistry
- Materials Science
- Nanotechnology
Background:
- Confined fluids exhibit unique properties influenced by surface interactions.
- Tethered chain molecules on surfaces can modify interfacial behavior.
- Understanding solvation forces is crucial for designing nanostructured materials.
Purpose of the Study:
- Investigate Lennard-Jones fluid behavior in slitlike pores.
- Analyze the impact of wall modification by tethered chains on solvation forces.
- Compare two distinct models of chain attachment to pore walls.
Main Methods:
- Density functional theory (DFT) simulations.
- Modeling of pore walls with tethered flexible pillars.
- Modeling of pore walls with tethered chain brushes.
Main Results:
- Pillar model: Repulsive solvation forces in narrow pores, attractive in wider pores.
- Pillar model: Oscillations in solvation force due to fluid and segment structure.
- Brush model: Solvation force decays to zero with increasing pore width.
- Brush model: Attractive forces can arise from wall modification.
Conclusions:
- Tethered chain architecture dictates solvation force characteristics.
- Wall modification offers a route to tune interfacial forces in confined systems.
- DFT provides insights into complex fluid-wall interactions at the nanoscale.
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