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Compute the thermal conductivity (kappa) of a Lennard-Jones fluid using NEMD and EMD simulations. The state point of the fluid is rho* =0.6,T=1.35, and Rcut
Compute the thermal conductivity (kappa) of a Lennard-Jones fluid using NEMD and EMD simulations. The state point of the 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. (Hint: Use the scripts given in the KAPPA folder)
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