MedeA Surface Tension - Ease the Tension in Surface/Interfacial Tension Calculations

At-a-Glance

The MedeA®[1] Surface Tension module enables users to compute the surface and interfacial tension of a range of liquids, molten materials, and interfaces.

The underlying methodology computes the the difference between the average time of the stress components perpendicular and tangential to a liquid simulation slab.

Key Benefits

  • Provides automated setup, execution, and analysis of LAMMPS molecular dynamics simulations for surface and interfacial tension calculations

  • Handles model construction and assignment of forcefield atom types and charges in one unified environment so there is no need to use external tools

  • Performs analysis of surface/interfacial tension with graphs showing convergence for a given simulation

Computational Characteristics

  • MedeA Surface Tension module uses the LAMMPS classical molecular dynamics engine for efficient performance on computers from scalar workstations to massively parallel supercomputers.

  • Accuracy depends on the quality of the employed forcefield. Use any of the supported forcefields in MedeA, import forcefields from literature, or even develop your own with MedeA Forcefield Optimizer.

  • Works seamlessly with high-throughput techniques enabled by MedeA HT-Launchpad module to screen large number of design options of interfaces before committing to experiments.

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Interfacial tension of water/isohexane, water/toluene, and water/dodecane interfaces from MedeA Surface Tension module using pcff+ forcefield compared to experimental values

The Medea Surface Tension module provides automated preparation, execution, and analysis of surface tension calculations - so you can focus on the science

Required Modules

  • MedeA Environment

  • MedeA LAMMPS (Part of the standard MedeA Environment)

  • MedeA Surface Tension

Find Out More

Learn more about the MedeA Surface Tension module from our Materials Design Tutorials page or by contacting info@materialsdesign.com:

  • Interfacial Tension of Water and Organic Solvent Interfaces

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