Abstract: A nonequilibrium molecular dynamics(NEMD) method based on construction of uniform internal heat source for simulating thermal conductivity is put forward.The method holds energy and momentum conservations and shows rapid convergence comparable to the reversed NEMD(RNEMD) method.It overcomes the local thermodynamic nonequilibrium problem of hot/cold source regimes in traditional NEMD schemes.Compared with the RNEMD method,the method may cause smaller temperature difference and density inhomogeneity in the simulated molecule system.The method is used to simulate thermal conductivity of liquid argon and is compared with the RNEMD method.

Key words: molecular dynamics simulation, thermal conductivity, uniform internal heat source