Extension of the Test-Area methodology for calculating solid-fluid interfacial tensions in cylindrical geometry

Area of Science:

• Computational Physics
• Materials Science
• Physical Chemistry

Background:

• The Test-Area methodology evaluates fluid-fluid interfacial tension using computer simulations.
• Calculating solid-fluid interfacial tension in cylindrical pores is challenging with traditional methods, especially for complex molecules.
• Existing mechanical methods for solid-fluid interfacial tension are difficult to implement in cylindrical geometries.

Purpose of the Study:

• To extend the Test-Area methodology for calculating solid-fluid interfacial tension in cylindrical pores.
• To adapt the simulation approach for systems with cylindrical geometry and nonspherical molecules.
• To provide a more efficient and generalizable method for determining solid-fluid interfacial tension.

Main Methods:

• Virtual changes in solid-fluid surface area (pore radius and length) were performed under constant volume conditions.
• Free-energy perturbations were calculated based on these virtual surface area changes.
• The generalized 10-4-3 Steele potential was used for solid-fluid interactions with spherical Lennard-Jones molecules.

Main Results:

• The modified Test-Area methodology was successfully applied to determine solid-fluid interfacial tension in cylindrical pores.
• The study analyzed the influence of pore diameter, adsorbed molecule density, and fluid-fluid cutoff distance on interfacial tension.
• The results demonstrate the effectiveness of the extended Test-Area approach for this specific geometry.

Conclusions:

• The extended Test-Area methodology provides a computationally efficient and easily implementable alternative to classical mechanical routes.
• This approach is generalizable and offers advantages for studying solid-fluid interfacial phenomena in confined systems.
• The findings contribute to a better understanding of interfacial behavior in porous materials.