Molecular dynamic simulation on the transport properties of alcohols

Abstract

Transport properties of liquid are the necessary data for thermodynamic cycle design and optimization, and most of them could be measured by experiments. Molecular dynamic simulation provides an effective way to predict these transport properties in some limited condition that cannot be measured experimentally. In this work, NEMD (nonequilibrium molecular dynamics) method has been applied to calculate the thermal conductivity and RNEMD (reverse nonequilibrium molecular dynamics) method has been used to calculate the viscosity of alcohols. The calculated results are in good agreement with experimental values. The results prove the feasibility of the two simulation methods and provide a new way to calculate the thermal conductivity and viscosity of other organic liquids in some limited conditions.

Keywords

• Thermal conductivity
• Viscosity
• Alcohols
• NEMD
• RNEMD