Molecular dynamics (MD) simulation method is used to simulate the thermophysical properties of nanofluids: thermal conductivity and viscosity. This paper reports a better agreement between present numerical results and experimental data. It shows MD to be an effective method to forecast some thermal properties of nanofluids. Many former experiments have shown that this new heat transfer fluids - nanofluids can greatly enhance the heat-transfer efficiency. This work further gives the effects of the volume fraction and the size of nanoparticles on the thermal conductivity and the viscosity of nanofluids. Numerical results show that, decreasing size of nanoparticle or increasing the volume fraction can increase thermal conductivity with increasing viscosity; for suitable volume fraction and size, increasing viscosity with improving heat transfer capability is acceptable.

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