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Published on: March 24, 2018
Wetting of Crystalline Solids by Associating Fluids.
Borówko1, Zagórski, Sokolowski
1Department for the Modelling of Physico-Chemical Processes, Maria Curie-Sklodowska University, Lublin, 20031, Poland
Journal of Colloid and Interface Science
|April 18, 2000
Summary
Monte Carlo simulations reveal prewetting-like behavior in Lennard-Jones associating fluid adsorption on crystalline surfaces. This study details film structure and compares crystalline to structureless surfaces.
Area of Science:
- Physical Chemistry
- Surface Science
- Computational Physics
Background:
- Understanding fluid adsorption on surfaces is crucial in fields like materials science and nanotechnology.
- The behavior of associating fluids, which form directional bonds, presents unique challenges compared to simple fluids.
- Crystalline surfaces introduce structural complexity not present in idealized structureless models.
Purpose of the Study:
- To investigate the wetting behavior of Lennard-Jones associating fluid on a crystalline surface.
- To characterize the structure of the adsorbed film, including particle and dimer distributions.
- To compare adsorption on crystalline surfaces with that on structureless surfaces and validate with theory.
Main Methods:
- Monte Carlo (MC) simulation in the isobaric-isothermal (NPT) ensemble.
- Analysis of particle and dimer center-of-mass distributions.
- Examination of dimer orientational distributions.
- Comparison with Density Functional Theory (DFT) evaluations.
Main Results:
- Adsorption isotherms exhibit prewetting-like behavior on the crystalline surface.
- Detailed structural analysis reveals specific arrangements of particles and dimers within the adsorbed film.
- Significant differences in wetting behavior are observed between crystalline and structureless surfaces.
- Simulation results show good agreement with DFT at high temperatures.
Conclusions:
- The study demonstrates prewetting-like phenomena in associating fluids on crystalline substrates.
- The structural characteristics of the adsorbed film are significantly influenced by surface crystallinity.
- MC simulations provide valuable insights into complex fluid-surface interactions, complementing theoretical approaches.
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