At-a-Glance
The MedeA ® 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.
‘The Medea Surface Tension module provides automated preparation, execution, and analysis
of surface tension calculations - so you can focus on the science’