Abstract

In order to calculate the physical properties of liquid water, molecular dynamics simulation has been performed under canonical ensemble assumption. The radial distribution function was calculated to identify the structure characteristics of water molecules. Isomeric heat capacity, self-diffusion coefficient, and shear viscosity was predicted for temperature range of 278 K to 318K. The computational results show that the properties can be calculated with relative errors ranging from one hundredth to a few percent after moderate amount of computational time.

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