Lennard-Jones triple-point conductivity via weak external fields

We have performed a nonequilibrium molecular-dynamics (NEMD) computation of thermal conductivity for a simple dense fluid near the triple point using the differential NEMD method and a translationally invariant algorithm recently proposed by Evans. We have simulated a set of thermal gradients in the range 75.8 K/cm to 2.54 × ${10}^8$ K/cm. Our main conclusion concerns the response of the energy current at $\overrightarrow{\mathrm{K}}=\overrightarrow{0}$, which is linear in the range indicated. To check the efficiency of the present NEMD technique we have compared the nonequilibrium results with our own and Levesque's equilibrium Green-Kubo results. The agreement found is remarkable.