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These are the 5 methods for computing thermal conductivity. The first
4 are non-equilibrium methods; the last is an equilibrium method.
The NEMD systems have 8000 atoms with a box length 2x larger in z, the
non-equilibrium direction. The G-K system has 4000 atoms and a cubic
box; it also needs to be run longer to generate good statistics.
The scripts were all run on 8 processors. They all run in a minute or
so and produce the accompanying log files and profile files (for
temperature or heat-flux).
The state point of the LJ fluid is rho* = 0.6, T* = 1.35, and Rcut =
2.5 sigma. This was chosen to agree with a 1986 paper by D Evans in
Phys Rev A, 34, p 1449, where he computed the thermal conductivity of
a small 108-atom system using a thermostatting method. Fig 1 in the
paper shows his simulations produced a kappa of around 3.4 for this
system, in agreement with an experimental data point as well.
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Here is how to extract Kappa from the log file output for each method.
(1) in.langevin
Kappa = 3.41
(2) in.heat
Kappa = 3.55
(3) in.ehex
Kappa = 3.45
(4) in.mp
Kappa = 3.45
(5) in.heatflux
Kappa = 3.78