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.
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 Forcefield
- MedeA LAMMPS
- MedeA JobServer and TaskServer
- MedeA Surface Tension
Recommended Modules
- MedeA Amorphous Materials Builder
- MedeA Diffusion
- MedeA Thermal Conductivity
- MedeA Viscosity
- MedeA EAM
- MedeA Forcefield Optimizer
- MedeA HT-Launchpad
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
| [1] | MedeA and Materials Design are registered trademarks of Materials Design, Inc. |
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