MedeA® Surface Tension

Medea Surface Tension allows users to compute the surface tension of a range of liquids using the LAMMPS simulation code. The underlying methodology computes the time average of the difference between the atomic pressure components perpendicular and tangential to a liquid simulation slab. Medea Surface Tension can be applied to simple liquids, molten metals, and molten inorganic materials, with the accuracy of simulated results depending on the quality of the forcefield employed.

MedeA Surface Tension

Key Benefits of Medea Surface Tension:

  • Provides for the automated preparation and analysis of LAMMPS surface tension calculations, handling model construction, forcefield and charge model assignment, and post-processing analysis, allowing you to focus on the science. Easily set up calculations with the MedeA flowchart interface, where flowcharts can be saved, rerun, and employed with alternative atomistic models; and edited for further use (See MedeA LAMMPS for more details.)
  • Provides automatic analysis of surface tension with graphs showing convergence for a given simulation.
  • Works with the JobServer and TaskServer to run your calculations on the appropriate hardware resources, and centralizing your results.

Computational characteristics:

  • Uses the LAMMPS classical molecular dynamics engine for efficient performance on computers from scalar workstations to a massively parallel supercomputers.
  • Scales consistently with system size and the size of the computational cluster: if you double the system but run on twice as many cores, the computational time is virtually unchanged.

Required MedeA modules: