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Update Session 5 - NEMD #5

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summeraz opened this issue Jun 18, 2018 · 0 comments
Open

Update Session 5 - NEMD #5

summeraz opened this issue Jun 18, 2018 · 0 comments

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@summeraz
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In this session we will use the SLLOD equations of motion to estimate the shear viscosity of linear alkanes.

  • Revisit the alkane box class we've used in earlier sessions
    • Could even use the alkane/water mixture class so that the students examine the shear viscosity of mixtures on their own time later, but for this session we'll just look at a pure alkane system
  • Walk through the LAMMPS script
  • Explain the SLLOD equations of motion
  • Run the LAMMPS simulations
    • These will likely take too long, so data will be provided
  • View trajectories
  • Calculate shear viscosity
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