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07:57
Accurate Determination of the Equilibrium Surface Tension Values with Area Perturbation Tests
Published on: August 30, 2019
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Surface tension and long range corrections of cylindrical interfaces
E Bourasseau1, P Malfreyt2, A Ghoufi3
1CEA/DAM DIF, F-91297 Arpajon Cedex, France.
The Journal of Chemical Physics
|December 24, 2015
Summary
Surface tension calculations for curved interfaces are improved using the Test-Area (TA) method. New long-range corrections are developed for cylindrical interfaces, enhancing molecular simulation accuracy.
Area of Science:
- Thermodynamics
- Materials Science
- Computational Chemistry
Background:
- Molecular simulations have advanced curved interface surface tension calculations.
- The thermodynamic Test-Area (TA) approach was recently extended to curved interfaces.
- Previous simulations of cylindrical interfaces faced challenges with long-range corrections.
Purpose of the Study:
- To develop long-range corrections for cylindrical interface surface tension.
- To extend Mecke-Winkelmann corrections to cylindrical interfaces.
- To calculate surface tension for liquid tin and copper cylindrical surfaces.
Main Methods:
- Utilizing the non-exponential Test-Area (TA2) method for long-range corrections.
- Extending Mecke-Winkelmann correction formulations to cylindrical geometries.
- Employing molecular simulations with embedded atom model potentials for liquid metals.
Main Results:
- Surface tension of cylindrical interfaces was found to be independent of curvature.
- Cylindrical interface surface tension is higher than planar interface surface tension.
- Developed and applied new methods for accurate long-range corrections in cylindrical systems.
Conclusions:
- The developed methods provide accurate long-range corrections for cylindrical interface surface tension.
- The study enhances the capability of molecular simulations for curved interfaces.
- Findings are applicable to understanding liquid metals and fluid systems.
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